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<h3>
Andreas Tille pushed to branch upstream
at <a href="https://salsa.debian.org/med-team/king-probe">Debian Med / king-probe</a>
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<h4>
Commits:
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<ul>
<li>
<strong><a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf">20a3bbc0</a></strong>
<div>
<span>by Andreas Tille</span>
<i>at 2018-07-16T09:07:30+02:00</i>
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<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">New upstream version 2.16.160404+git20180613.a09b012</pre>
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<h4>16 changed files:</h4>
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<a href="#a5cc2925ca8258af241be7e5b0381edf30266302">
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+
.gitignore
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<li class="file-stats">
<a href="#836efb6e25a091dcb4ff8e1dbb2f0be6a5cbf14c">
Makefile
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<li class="file-stats">
<a href="#8e28377ec7b97dade9b9a301811698c2db8eca2b">
Makefile.macOSX
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<li class="file-stats">
<a href="#23886ff3a49d9d9a8abf9285acaec0c3c486c5a9">
README.probe.txt
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<li class="file-stats">
<a href="#3ff3042ad5b8b15d06722fe76401864bf12fe449">
abin.h
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<a href="#3dd44d56c36d7a8803b89ce127dd088c988e022a">
atomprops.c
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<a href="#fdaa912923a515a3fa3ee8601db5625a2e205318">
atomprops.h
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<li class="file-stats">
<a href="#391bff17da0e929ff05444b2564e7aceb86f2a2f">
command_line/probe.launch
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<a href="#0f505317ed7786032982d9544cd8be1e8ef4b966">
parse.c
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<a href="#784880a14b4bf7ac92035ca20cc8c310fff48b60">
parse.h
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<a href="#88983560358e4b68192cf98b467d75b80c156b22">
probe.c
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<a href="#269024c7cb259a25fb83239c081ce6eafc5270f3">
probe.h
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<a href="#ddb51601a1b55dd84e88f3b82e51c0d2d82c0387">
readPDBrecs.c
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<a href="#58559038ae0295b252dd97cafe28e67c0c91c576">
select.c
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<a href="#99aa2b9f55abe6e62f4eb772094a5108bbd7984a">
select.h
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<li class="file-stats">
<a href="#024b06c7dd5ef2910d7daa368b55b92e43d296e5">
stdconntable.c
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<h4>Changes:</h4>
<li id="a5cc2925ca8258af241be7e5b0381edf30266302">
<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#a5cc2925ca8258af241be7e5b0381edf30266302"><strong>.gitignore</strong></a>
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<pre style="margin: 0;">+<span id="LC1" class="line" lang="plaintext">*~</span>
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<pre style="margin: 0;">+<span id="LC2" class="line" lang="plaintext">*.o</span></pre>
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<td class="line_content match" style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">\ No newline at end of file</td>
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<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#836efb6e25a091dcb4ff8e1dbb2f0be6a5cbf14c"><strong>Makefile</strong></a>
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<pre style="margin: 0;"> <span id="LC1" class="line" lang="make"><span class="nv" style="color: teal;">MACHINEFLAGS</span> <span class="o" style="font-weight: 600;">=</span> </span>
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<pre style="margin: 0;"> <span id="LC2" class="line" lang="make"><span class="nv" style="color: teal;">CFLAGS</span> <span class="o" style="font-weight: 600;">=</span> <span class="nv" style="color: teal;">$(MACHINEFLAGS)</span></span>
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<pre style="margin: 0;">-<span id="LC3" class="line" lang="make"><span class="nv" style="color: teal;">LFLAGS</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-<span class="idiff left">static</span></span><span class="idiff"> </span><span class="nt" style="color: navy;"><span class="idiff right">-</span>lm</span> <span class="nv" style="color: teal;">$(MACHINEFLAGS)</span></span>
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<pre style="margin: 0;">+<span id="LC3" class="line" lang="make"><span class="nv" style="color: teal;">LFLAGS</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-lm</span> <span class="nv" style="color: teal;">$(MACHINEFLAGS)</span></span>
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<pre style="margin: 0;"> <span id="LC4" class="line" lang="make"><span class="nv" style="color: teal;">OBJLIST</span> <span class="o" style="font-weight: 600;">=</span> dots.o abin.o readPDBrecs.o geom3d.o utility.o <span class="k" style="font-weight: 600;">select</span>.o <span class="se" style="color: #d14;">\</span></span>
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<pre style="margin: 0;"> <span id="LC5" class="line" lang="make"> parse.o atomprops.o stdconntable.o autobondrot.o hybrid_36_c.o</span>
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<pre style="margin: 0;"> <span id="LC6" class="line" lang="make"></span>
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<li id="8e28377ec7b97dade9b9a301811698c2db8eca2b">
<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#8e28377ec7b97dade9b9a301811698c2db8eca2b"><strong>Makefile.macOSX</strong></a>
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<pre style="margin: 0;">-<span id="LC1" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># This Makefile for Probe was adopted from the gcc makefile, it will </span></span>
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<pre style="margin: 0;">-<span id="LC2" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># generate a MACH-O file containing any mixture of MacOSX 32 bit </span></span>
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<pre style="margin: 0;">-<span id="LC3" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># ( -arch i386 or -arch ppc) or MacOSX 64 bit ( -arch x86_64 or -arch ppc64 )</span></span>
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<pre style="margin: 0;">-<span id="LC4" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># executables. It is up to the user of the makefile to choose which flags</span></span>
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<pre style="margin: 0;">-<span id="LC5" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># are appropriate; but as a reminder, 10.7 is only intel 64 bit, 10.6 is only</span></span>
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<pre style="margin: 0;">-<span id="LC6" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># intel.</span></span>
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<pre style="margin: 0;">-<span id="LC7" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># When using a compiler from a later OS to compile against an earlier SDK, </span></span>
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<pre style="margin: 0;">-<span id="LC8" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># minimum OS flag will need to be added after the arch flag(s). So for </span></span>
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<pre style="margin: 0;">-<span id="LC9" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># compilation of a Snow Leopard ( 10.6 ) executable on a Lion ( 10.7 ) OS</span></span>
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10
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<pre style="margin: 0;">-<span id="LC10" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># computer, one should use the MacOSX10.6.sdk, the arch flag(s) i386 and/or</span></span>
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11
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<pre style="margin: 0;">-<span id="LC11" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># x86_64, AND a "MINOS = -mmacosx-version-min=10.6" </span></span>
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12
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<pre style="margin: 0;">-<span id="LC12" class="line" lang="make"></span>
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<pre style="margin: 0;">-<span id="LC13" class="line" lang="make"></span>
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14
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<pre style="margin: 0;">-<span id="LC14" class="line" lang="make"><span class="nv" style="color: teal;">ARCHFLAGi32</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-arch</span> i386</span>
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15
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<pre style="margin: 0;">-<span id="LC15" class="line" lang="make"><span class="nv" style="color: teal;">ARCHFLAGi64</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-arch</span> x86_64</span>
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16
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<pre style="margin: 0;">-<span id="LC16" class="line" lang="make"><span class="nv" style="color: teal;">ARCHFLAGp31</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-arch</span> ppc</span>
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17
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<pre style="margin: 0;">-<span id="LC17" class="line" lang="make"><span class="nv" style="color: teal;">ARCHFLAGp64</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-arch</span> ppc64</span>
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18
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<pre style="margin: 0;">-<span id="LC18" class="line" lang="make"><span class="nv" style="color: teal;">MINOS</span> <span class="o" style="font-weight: 600;">=</span></span>
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19
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<pre style="margin: 0;">-<span id="LC19" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># MINOS = -mmacosx-version-min=10.5</span></span>
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20
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<pre style="margin: 0;">-<span id="LC20" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># MINOS = -mmacosx-version-min=10.6</span></span>
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<pre style="margin: 0;">-<span id="LC21" class="line" lang="make"></span>
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<pre style="margin: 0;">-<span id="LC22" class="line" lang="make"><span class="nv" style="color: teal;">CFLAGS</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-isysroot</span> /Developer/SDKs/MacOSX10.7.sdk <span class="nv" style="color: teal;">$(ARCHFLAGi64)</span> <span class="nv" style="color: teal;">$(MINOS)</span></span>
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23
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<pre style="margin: 0;">-<span id="LC23" class="line" lang="make"><span class="nv" style="color: teal;">LFLAGS</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-lm</span> <span class="nt" style="color: navy;">-Wl</span>,-syslibroot,/Developer/SDKs/MacOSX10.7.sdk <span class="nv" style="color: teal;">$(ARCHFLAGi64)</span> <span class="nv" style="color: teal;">$(MINOS)</span></span>
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<pre style="margin: 0;">-<span id="LC24" class="line" lang="make"></span>
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<pre style="margin: 0;">-<span id="LC25" class="line" lang="make"><span class="nv" style="color: teal;">OBJLIST</span> <span class="o" style="font-weight: 600;">=</span> dots.o abin.o readPDBrecs.o geom3d.o utility.o <span class="k" style="font-weight: 600;">select</span>.o <span class="se" style="color: #d14;">\</span></span>
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26
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<pre style="margin: 0;">-<span id="LC26" class="line" lang="make"> parse.o atomprops.o stdconntable.o autobondrot.o hybrid_36_c.o</span>
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1
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<pre style="margin: 0;">+<span id="LC1" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># Probe Makefile for Mac OS X 10.8.x (Mountain Lion).</span></span>
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2
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<pre style="margin: 0;">+<span id="LC2" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># Uses 10.8 SDK with compiler flag declaring exec to be backward compatible</span></span>
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<pre style="margin: 0;">+<span id="LC3" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># to Mac OS X 10.6 (Snow Leopard); -mmacosx-version-min=10.6</span></span>
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<pre style="margin: 0;">+<span id="LC4" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># Either (or both) Intel architecture flags can be used: -arch i386 to create</span></span>
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5
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<pre style="margin: 0;">+<span id="LC5" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># a 32bit MACH-O exec, -arch x86_64 to create a 64bit MACH-O exec.</span></span>
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<pre style="margin: 0;">+<span id="LC6" class="line" lang="make"></span>
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<pre style="margin: 0;">+<span id="LC7" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># Either copy the Makefile.macOSX to Makefile to run the standard make command;</span></span>
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<pre style="margin: 0;">+<span id="LC8" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># or use 'make -f Makefile.macOSX'.</span></span>
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<pre style="margin: 0;">+<span id="LC9" class="line" lang="make"></span>
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<pre style="margin: 0;">+<span id="LC10" class="line" lang="make"><span class="nv" style="color: teal;">MIN_OS</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-mmacosx-version-min</span><span class="o" style="font-weight: 600;">=</span>10.6</span>
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11
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<pre style="margin: 0;">+<span id="LC11" class="line" lang="make"><span class="nv" style="color: teal;">SDK_HOME</span> <span class="o" style="font-weight: 600;">=</span> /Applications/Xcode.app/Contents/Developer/Platforms/MacOSX.platform/Developer/SDKs/MacOSX10.8.sdk</span>
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12
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<pre style="margin: 0;">+<span id="LC12" class="line" lang="make"><span class="nv" style="color: teal;">MACHINEFLAGS</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-arch</span> x86_64</span>
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13
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<pre style="margin: 0;">+<span id="LC13" class="line" lang="make"><span class="nv" style="color: teal;">CFLAGS</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-isysroot</span> <span class="nv" style="color: teal;">$(SDK_HOME)</span> <span class="nv" style="color: teal;">$(MACHINEFLAGS)</span> <span class="nv" style="color: teal;">$(MIN_OS)</span></span>
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14
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<pre style="margin: 0;">+<span id="LC14" class="line" lang="make"><span class="nv" style="color: teal;">LFLAGS</span> <span class="o" style="font-weight: 600;">=</span> <span class="nt" style="color: navy;">-lm</span> <span class="nt" style="color: navy;">-Wl</span>,-syslibroot,<span class="nv" style="color: teal;">$(SDK_HOME)</span> <span class="nv" style="color: teal;">$(MACHINEFLAGS)</span> <span class="nv" style="color: teal;">$(MIN_OS)</span></span>
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15
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<pre style="margin: 0;">+<span id="LC15" class="line" lang="make"><span class="nv" style="color: teal;">OBJLIST</span> <span class="o" style="font-weight: 600;">=</span> dots.o <span class="k" style="font-weight: 600;">select</span>.o readPDBrecs.o geom3d.o stdconntable.o <span class="se" style="color: #d14;">\</span></span>
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<pre style="margin: 0;">+<span id="LC16" class="line" lang="make"> abin.o parse.o atomprops.o utility.o autobondrot.o <span class="se" style="color: #d14;">\</span></span>
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17
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<pre style="margin: 0;">+<span id="LC17" class="line" lang="make"> hybrid_36_c.o</span>
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27
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<pre style="margin: 0;"> <span id="LC18" class="line" lang="make"></span>
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<pre style="margin: 0;"> <span id="LC19" class="line" lang="make"><span class="nl">.c.o</span><span class="o" style="font-weight: 600;">:</span></span>
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<pre style="margin: 0;"> <span id="LC20" class="line" lang="make"> cc <span class="nt" style="color: navy;">-c</span> <span class="nv" style="color: teal;">$*</span>.c <span class="nv" style="color: teal;">$(CFLAGS)</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -35,26 +26,26 @@ clean:</td>
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<pre style="margin: 0;"> <span id="LC26" class="line" lang="make"> <span class="p">@</span><span class="nb" style="color: #0086b3;">rm</span> <span class="nt" style="color: navy;">-f</span> <span class="k" style="font-weight: 600;">*</span>.o <span class="k" style="font-weight: 600;">*</span>.ckp</span>
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<pre style="margin: 0;"> <span id="LC27" class="line" lang="make"></span>
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<pre style="margin: 0;"> <span id="LC28" class="line" lang="make"><span class="nl">install</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;">probe</span></span>
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<pre style="margin: 0;">-<span id="LC38" class="line" lang="make"> <span class="nb" style="color: #0086b3;">mv </span>probe /local/bin</span>
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29
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<pre style="margin: 0;">+<span id="LC29" class="line" lang="make"> <span class="nb" style="color: #0086b3;">mv </span>probe /<span class="idiff left right">usr/</span>local/bin</span>
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<pre style="margin: 0;"> <span id="LC30" class="line" lang="make"></span>
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<pre style="margin: 0;"> <span id="LC31" class="line" lang="make"><span class="nl">installtest</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;">probe</span></span>
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<pre style="margin: 0;">-<span id="LC41" class="line" lang="make"> <span class="nb" style="color: #0086b3;">mv </span>probe /local/bin/probeTest</span>
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<pre style="margin: 0;">+<span id="LC32" class="line" lang="make"> <span class="nb" style="color: #0086b3;">mv </span>probe /<span class="idiff left right">usr/</span>local/bin/probeTest</span>
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<pre style="margin: 0;"> <span id="LC33" class="line" lang="make"></span>
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<pre style="margin: 0;"> <span id="LC34" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># DO NOT DELETE THIS LINE -- make depend uses it</span></span>
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<pre style="margin: 0;">-<span id="LC44" class="line" lang="make"><span class="nl">abin.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">abin.h geom3d.h </span>utility.h abin.c</span></span>
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<pre style="margin: 0;">-<span id="LC45" class="line" lang="make"><span class="nl">atomprops.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;">atomprops.h atomprops.c</span></span>
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<pre style="margin: 0;">-<span id="LC46" class="line" lang="make"><span class="nl">autobondrot.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">abin.h autobondrot.h geom3d.h </span>readPDBrecs.h </span>\</span>
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<pre style="margin: 0;">-<span id="LC47" class="line" lang="make"><span class="nf" style="color: #900; font-weight: 600;"> utility.h autobondrot.c</span></span>
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48
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<pre style="margin: 0;">-<span id="LC48" class="line" lang="make"><span class="nl">dots.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">dots.h </span>geom3d.h dots.c</span></span>
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<pre style="margin: 0;">-<span id="LC49" class="line" lang="make"><span class="nl">geom3d.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;">geom3d.h geom3d.c</span></span>
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<pre style="margin: 0;">-<span id="LC50" class="line" lang="make"><span class="nl">parse.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">parse.h </span>utility.h parse.c</span></span>
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51
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<pre style="margin: 0;">-<span id="LC51" class="line" lang="make"><span class="nl">probe.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">abin.h atomprops.h autobondrot.h dots.h </span>geom3d.h </span>\</span>
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<pre style="margin: 0;">-<span id="LC52" class="line" lang="make"><span class="nf" style="color: #900; font-weight: 600;"> <span class="idiff left right">parse.h probe.h readPDBrecs.h </span>select.h </span>\</span>
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<pre style="margin: 0;">-<span id="LC53" class="line" lang="make"><span class="nf" style="color: #900; font-weight: 600;"> <span class="idiff left right">stdconntable.h </span>utility.h probe.c</span></span>
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<pre style="margin: 0;">-<span id="LC54" class="line" lang="make"><span class="nl">readPDBrecs.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">geom3d.h readPDBrecs.h </span>utility.h readPDBrecs.c</span></span>
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55
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<pre style="margin: 0;">-<span id="LC55" class="line" lang="make"><span class="nl">select.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">abin.h atomprops.h geom3d.h parse.h </span>select.h </span>\</span>
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<pre style="margin: 0;">-<span id="LC56" class="line" lang="make"><span class="nf" style="color: #900; font-weight: 600;"> <span class="idiff left right">stdconntable.h </span>utility.h select.c</span></span>
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57
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<pre style="margin: 0;">-<span id="LC57" class="line" lang="make"><span class="nl">stdconntable.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;">stdconntable.h stdconntable.c</span></span>
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<pre style="margin: 0;">+<span id="LC35" class="line" lang="make"><span class="nl">abin.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./abin.h ./geom3d.h ./</span>utility.h abin.c</span></span>
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<pre style="margin: 0;">+<span id="LC36" class="line" lang="make"><span class="nl">atomprops.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./</span>atomprops.h atomprops.c</span></span>
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<pre style="margin: 0;">+<span id="LC37" class="line" lang="make"><span class="nl">autobondrot.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./abin.h ./autobondrot.h ./geom3d.h ./</span>readPDBrecs.h </span>\</span>
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<pre style="margin: 0;">+<span id="LC38" class="line" lang="make"><span class="nf" style="color: #900; font-weight: 600;"> <span class="idiff left right">./</span>utility.h autobondrot.c</span></span>
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<pre style="margin: 0;">+<span id="LC39" class="line" lang="make"><span class="nl">dots.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./dots.h ./</span>geom3d.h dots.c</span></span>
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<pre style="margin: 0;">+<span id="LC40" class="line" lang="make"><span class="nl">geom3d.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./</span>geom3d.h geom3d.c</span></span>
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<pre style="margin: 0;">+<span id="LC41" class="line" lang="make"><span class="nl">parse.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./parse.h ./</span>utility.h parse.c</span></span>
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<pre style="margin: 0;">+<span id="LC42" class="line" lang="make"><span class="nl">probe.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./abin.h ./atomprops.h ./autobondrot.h ./dots.h ./</span>geom3d.h </span>\</span>
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<pre style="margin: 0;">+<span id="LC43" class="line" lang="make"><span class="nf" style="color: #900; font-weight: 600;"> <span class="idiff left right">./parse.h ./probe.h ./readPDBrecs.h ./</span>select.h </span>\</span>
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<pre style="margin: 0;">+<span id="LC44" class="line" lang="make"><span class="nf" style="color: #900; font-weight: 600;"> <span class="idiff left right">./stdconntable.h ./</span>utility.h probe.c</span></span>
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<pre style="margin: 0;">+<span id="LC45" class="line" lang="make"><span class="nl">readPDBrecs.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./geom3d.h ./readPDBrecs.h ./</span>utility.h readPDBrecs.c</span></span>
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46
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<pre style="margin: 0;">+<span id="LC46" class="line" lang="make"><span class="nl">select.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./abin.h ./atomprops.h ./geom3d.h ./parse.h ./</span>select.h </span>\</span>
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<pre style="margin: 0;">+<span id="LC47" class="line" lang="make"><span class="nf" style="color: #900; font-weight: 600;"> <span class="idiff left right">./stdconntable.h ./</span>utility.h select.c</span></span>
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<pre style="margin: 0;">+<span id="LC48" class="line" lang="make"><span class="nl">stdconntable.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./</span>stdconntable.h stdconntable.c</span></span>
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58
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<pre style="margin: 0;"> <span id="LC49" class="line" lang="make"><span class="nl">utility.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;">utility.c</span></span>
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<pre style="margin: 0;">-<span id="LC59" class="line" lang="make"><span class="nl">hybrid_36_c.o</span><span class="o" style="font-weight: 600;">:</span> <span class="idiff left right"> </span><span class="nf" style="color: #900; font-weight: 600;">hybrid_36_c.h hybrid_36_c.c</span></span>
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<pre style="margin: 0;">+<span id="LC50" class="line" lang="make"><span class="nl">hybrid_36_c.o</span><span class="o" style="font-weight: 600;">:</span> <span class="nf" style="color: #900; font-weight: 600;"><span class="idiff left right">./</span>hybrid_36_c.h hybrid_36_c.c</span></span>
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<pre style="margin: 0;"> <span id="LC51" class="line" lang="make"><span class="c" style="color: #998; font-style: italic;"># DO NOT DELETE THIS 2nd LINE -- make depend uses it</span></span></pre>
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<li id="23886ff3a49d9d9a8abf9285acaec0c3c486c5a9">
<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#23886ff3a49d9d9a8abf9285acaec0c3c486c5a9"><strong>README.probe.txt</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -43,6 +43,11 @@ v2.5 (7/25/01) - Selections can now refer to negative residue numbers.</td>
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<pre style="margin: 0;"> <span id="LC43" class="line" lang="plaintext"> space to prevent the selection from being treated as</span>
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<pre style="margin: 0;"> <span id="LC44" class="line" lang="plaintext"> a command line option.)</span>
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<pre style="margin: 0;"> <span id="LC45" class="line" lang="plaintext"></span>
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<pre style="margin: 0;">+<span id="LC46" class="line" lang="plaintext">v2.6 (10/28/2011) - Introduced the -condense flag, which when used with the -u option</span>
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<pre style="margin: 0;">+<span id="LC47" class="line" lang="plaintext"> will give one line per source atom - target atom pair. Also it will give </span>
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<pre style="margin: 0;">+<span id="LC48" class="line" lang="plaintext"> the number of dots in that interaction, as an additional column.</span>
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<pre style="margin: 0;">+<span id="LC49" class="line" lang="plaintext"> (Changes made by Swati Jain)</span>
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<pre style="margin: 0;">+<span id="LC50" class="line" lang="plaintext"></span>
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<pre style="margin: 0;"> <span id="LC51" class="line" lang="plaintext">USAGE:</span>
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<pre style="margin: 0;"> <span id="LC52" class="line" lang="plaintext">Probe was designed for UNIX and the commands described below follow the</span>
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<pre style="margin: 0;"> <span id="LC53" class="line" lang="plaintext">UNIX conventions. For a brief description of probe features, run "probe"</span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -116,6 +121,10 @@ Even more dot information for each dot can be tabulated with -unformated</td>
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121
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<pre style="margin: 0;"> <span id="LC121" class="line" lang="plaintext"></span>
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117
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<pre style="margin: 0;"> <span id="LC122" class="line" lang="plaintext"> probe -unformated -self "all" mypdbH > rawinfo.table</span>
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118
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<pre style="margin: 0;"> <span id="LC123" class="line" lang="plaintext"></span>
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124
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<pre style="margin: 0;">+<span id="LC124" class="line" lang="plaintext">If you need just one line/sot per source atom - target atom pair, use -condense</span>
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<pre style="margin: 0;">+<span id="LC125" class="line" lang="plaintext"> </span>
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<pre style="margin: 0;">+<span id="LC126" class="line" lang="plaintext"> probe -unformated -condense -self -mc MC mypdbH > reducedinfo.table</span>
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<pre style="margin: 0;">+<span id="LC127" class="line" lang="plaintext"></span>
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119
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<pre style="margin: 0;"> <span id="LC128" class="line" lang="plaintext">You can create surface dots</span>
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120
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129
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<pre style="margin: 0;"> <span id="LC129" class="line" lang="plaintext"></span>
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121
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<pre style="margin: 0;"> <span id="LC130" class="line" lang="plaintext"> probe -out all 1filH.pdb >> surfacedots.kin</span>
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<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#3ff3042ad5b8b15d06722fe76401864bf12fe449"><strong>abin.h</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -88,7 +88,7 @@ typedef struct residue_t {</td>
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88
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<pre style="margin: 0;"> <span id="LC88" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">resname</span><span class="p">[</span><span class="mi" style="color: #099;">5</span><span class="p">];</span> <span class="cm" style="color: #998; font-style: italic;">/* residue name */</span></span>
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<pre style="margin: 0;"> <span id="LC89" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">resInsCode</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* insertion code */</span></span>
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90
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90
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<pre style="margin: 0;"> <span id="LC90" class="line" lang="c"></span>
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91
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<pre style="margin: 0;">-<span id="LC91" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">chain</span><span class="p">[</span><span class="mi" style="color: #099;"><span class="idiff left right">3</span></span><span class="p">];</span> <span class="cm" style="color: #998; font-style: italic;">/* peptide chain code */</span></span>
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<pre style="margin: 0;">+<span id="LC91" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">chain</span><span class="p">[</span><span class="mi" style="color: #099;"><span class="idiff left right">5</span></span><span class="p">];</span> <span class="cm" style="color: #998; font-style: italic;">/* peptide chain code */</span></span>
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92
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<pre style="margin: 0;"> <span id="LC92" class="line" lang="c"><span class="p">}</span> <span class="n" style="color: #333;">residue</span><span class="p">,</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">residuePtr</span><span class="p">;</span></span>
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93
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<pre style="margin: 0;"> <span id="LC93" class="line" lang="c"></span>
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94
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<pre style="margin: 0;"> <span id="LC94" class="line" lang="c"><span class="k" style="font-weight: 600;">typedef</span> <span class="k" style="font-weight: 600;">struct</span> <span class="p">{</span></span>
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<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#3dd44d56c36d7a8803b89ce127dd088c988e022a"><strong>atomprops.c</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -22,10 +22,12 @@ static atomProp* AtomTblIndex[NUMATOMTYPES];</td>
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22
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<pre style="margin: 0;"> <span id="LC22" class="line" lang="c"><span class="k" style="font-weight: 600;">static</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">ExplMaxRad</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">0</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC23" class="line" lang="c"><span class="k" style="font-weight: 600;">static</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">ImplMaxRad</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">0</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC24" class="line" lang="c"></span>
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<pre style="margin: 0;">+<span id="LC25" class="line" lang="c"><span class="k" style="font-weight: 600;">extern</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">NuclearRadii</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* defined in probe.c JJH */</span></span>
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<pre style="margin: 0;">+<span id="LC26" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC27" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="nf" style="color: #900; font-weight: 600;">initalizeAtomTbl</span><span class="p">()</span> <span class="p">{</span></span>
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<pre style="margin: 0;"> <span id="LC28" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">i</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC29" class="line" lang="c"> <span class="n" style="color: #333;">atomProp</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ap</span><span class="p">;</span></span>
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<pre style="margin: 0;">-<span id="LC28" class="line" lang="c"><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC30" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC31" class="line" lang="c"> <span class="n" style="color: #333;">ExplMaxRad</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">0</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC32" class="line" lang="c"> <span class="n" style="color: #333;">ImplMaxRad</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">0</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC33" class="line" lang="c"> <span class="k" style="font-weight: 600;">for</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="p">;</span> <span class="n" style="color: #333;">i</span> <span class="o" style="font-weight: 600;"><</span> <span class="n" style="color: #333;">NUMATOMTYPES</span><span class="p">;</span> <span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">++</span><span class="p">)</span> <span class="p">{</span> <span class="cm" style="color: #998; font-style: italic;">/* default to noAtom */</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -36,14 +38,32 @@ void initalizeAtomTbl() {</td>
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<pre style="margin: 0;"> <span id="LC38" class="line" lang="c"> <span class="n" style="color: #333;">ap</span> <span class="o" style="font-weight: 600;">=</span> <span class="o" style="font-weight: 600;">&</span><span class="p">(</span><span class="n" style="color: #333;">AtomTbl</span><span class="p">[</span><span class="n" style="color: #333;">i</span><span class="p">]);</span></span>
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<pre style="margin: 0;"> <span id="LC39" class="line" lang="c"> <span class="n" style="color: #333;">AtomTblIndex</span><span class="p">[</span><span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">type</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">ap</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC40" class="line" lang="c"></span>
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<pre style="margin: 0;">-<span id="LC39" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">iRad</span> <span class="o" style="font-weight: 600;">></span> <span class="n" style="color: #333;">ImplMaxRad</span><span class="p">){</span> <span class="n" style="color: #333;">ImplMaxRad</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">iRad</span><span class="p">;</span> <span class="p">}</span></span>
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<pre style="margin: 0;">-<span id="LC40" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">eRad</span> <span class="o" style="font-weight: 600;">></span> <span class="n" style="color: #333;">ExplMaxRad</span><span class="p">){</span> <span class="n" style="color: #333;">ExplMaxRad</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">eRad</span><span class="p">;</span> <span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC41" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">iRad</span> <span class="o" style="font-weight: 600;">></span> <span class="n" style="color: #333;">ImplMaxRad</span><span class="p">){</span> <span class="n" style="color: #333;">ImplMaxRad</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">iRad</span><span class="p">;</span> <span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC42" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="o" style="font-weight: 600;">!</span><span class="n" style="color: #333;">NuclearRadii</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;">+<span id="LC43" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">eRad</span> <span class="o" style="font-weight: 600;">></span> <span class="n" style="color: #333;">ExplMaxRad</span><span class="p">){</span> <span class="n" style="color: #333;">ExplMaxRad</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">eRad</span><span class="p">;</span> <span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC44" class="line" lang="c"> <span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC45" class="line" lang="c"> <span class="k" style="font-weight: 600;">else</span> <span class="p">{</span></span>
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<pre style="margin: 0;">+<span id="LC46" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">eRad_nuc</span> <span class="o" style="font-weight: 600;">></span> <span class="n" style="color: #333;">ExplMaxRad</span><span class="p">){</span> <span class="n" style="color: #333;">ExplMaxRad</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">ap</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">eRad_nuc</span><span class="p">;</span> <span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC47" class="line" lang="c"> <span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC48" class="line" lang="c"> <span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC49" class="line" lang="c"><span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC50" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC51" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="nf" style="color: #900; font-weight: 600;">getAtno</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">a</span><span class="p">)</span> <span class="p">{</span> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">AtomTblIndex</span><span class="p">[</span><span class="n" style="color: #333;">a</span><span class="p">]</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">atno</span><span class="p">;</span> <span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC52" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="nf" style="color: #900; font-weight: 600;">getAtomName</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">a</span><span class="p">)</span> <span class="p">{</span> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">AtomTblIndex</span><span class="p">[</span><span class="n" style="color: #333;">a</span><span class="p">]</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">name</span><span class="p">;</span> <span class="p">}</span></span>
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<pre style="margin: 0;">-<span id="LC46" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="nf" style="color: #900; font-weight: 600;">getExplRad</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">a</span><span class="p">)</span> <span class="p">{</span> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">AtomTblIndex</span><span class="p">[</span><span class="n" style="color: #333;">a</span><span class="p">]</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">eRad</span><span class="p">;</span> <span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC53" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="nf" style="color: #900; font-weight: 600;">getExplRad</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">a</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;">+<span id="LC54" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">NuclearRadii</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;">+<span id="LC55" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*if ( (strcmp(AtomTblIndex[a]->name, "H") == 0) ||</span></span>
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<pre style="margin: 0;">+<span id="LC56" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"> (strcmp(AtomTblIndex[a]->name, "Har") == 0) ||</span></span>
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<pre style="margin: 0;">+<span id="LC57" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"> (strcmp(AtomTblIndex[a]->name, "Hpol") == 0) ||</span></span>
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<pre style="margin: 0;">+<span id="LC58" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"> (strcmp(AtomTblIndex[a]->name, "HOd") == 0) ) {</span></span>
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<pre style="margin: 0;">+<span id="LC59" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"> return ( (AtomTblIndex[a]->eRad - 0.05) );</span></span>
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<pre style="margin: 0;">+<span id="LC60" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"> }*/</span></span>
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<pre style="margin: 0;">+<span id="LC61" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">AtomTblIndex</span><span class="p">[</span><span class="n" style="color: #333;">a</span><span class="p">]</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">eRad_nuc</span><span class="p">;</span></span>
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<pre style="margin: 0;">+<span id="LC62" class="line" lang="c"> <span class="p">}</span></span>
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63
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<pre style="margin: 0;">+<span id="LC63" class="line" lang="c"> <span class="k" style="font-weight: 600;">else</span> <span class="p">{</span></span>
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<td class="diff-line-num new new_line" data-linenumber="64" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
64
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<pre style="margin: 0;">+<span id="LC64" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">AtomTblIndex</span><span class="p">[</span><span class="n" style="color: #333;">a</span><span class="p">]</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">eRad</span><span class="p">;</span></span>
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65
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<pre style="margin: 0;">+<span id="LC65" class="line" lang="c"> <span class="p">}</span></span>
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66
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<pre style="margin: 0;">+<span id="LC66" class="line" lang="c"><span class="p">}</span></span>
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47
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67
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<pre style="margin: 0;"> <span id="LC67" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="nf" style="color: #900; font-weight: 600;">getImplRad</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">a</span><span class="p">)</span> <span class="p">{</span> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">AtomTblIndex</span><span class="p">[</span><span class="n" style="color: #333;">a</span><span class="p">]</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">iRad</span><span class="p">;</span> <span class="p">}</span></span>
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48
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<td class="diff-line-num new_line" data-linenumber="68" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
68
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<pre style="margin: 0;"> <span id="LC68" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="nf" style="color: #900; font-weight: 600;">getCovRad</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">a</span><span class="p">)</span> <span class="p">{</span> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">AtomTblIndex</span><span class="p">[</span><span class="n" style="color: #333;">a</span><span class="p">]</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">covRad</span><span class="p">;</span> <span class="p">}</span></span>
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49
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<td class="diff-line-num new_line" data-linenumber="69" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
69
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<pre style="margin: 0;"> <span id="LC69" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="nf" style="color: #900; font-weight: 600;">getColor</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">a</span><span class="p">)</span> <span class="p">{</span> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">AtomTblIndex</span><span class="p">[</span><span class="n" style="color: #333;">a</span><span class="p">]</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">color</span><span class="p">;</span> <span class="p">}</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="61" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="81" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -61,7 +81,7 @@ int fixAtomName(const char* atomname, char resname[], int position) { /* no bool</td>
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61
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81
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<pre style="margin: 0;"> <span id="LC81" class="line" lang="c"> <span class="n" style="color: #333;">sprintf</span><span class="p">(</span><span class="n" style="color: #333;">resn</span><span class="p">,</span> <span class="s" style="color: #d14;">":%-3.3s:"</span><span class="p">,</span> <span class="n" style="color: #333;">resname</span><span class="p">);</span></span>
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62
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82
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<pre style="margin: 0;"> <span id="LC82" class="line" lang="c"> <span class="k" style="font-weight: 600;">for</span> <span class="p">(</span><span class="n" style="color: #333;">i</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">0</span><span class="p">;</span> <span class="n" style="color: #333;">i</span> <span class="o" style="font-weight: 600;"><</span> <span class="mi" style="color: #099;">4</span><span class="p">;</span> <span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">++</span><span class="p">)</span> <span class="p">{</span> <span class="cm" style="color: #998; font-style: italic;">/* uppercase the input */</span></span>
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63
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83
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<pre style="margin: 0;"> <span id="LC83" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">atomname</span><span class="p">[</span><span class="n" style="color: #333;">i</span><span class="p">]</span> <span class="o" style="font-weight: 600;">==</span> <span class="sc" style="color: #d14;">'\0'</span><span class="p">)</span> <span class="p">{</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span> <span class="p">}</span></span>
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64
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<pre style="margin: 0;">-<span id="LC64" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="n" style="color: #333;">i</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">toupper</span><span class="p">(</span><span class="n" style="color: #333;">atomname</span><span class="p">[</span><span class="n" style="color: #333;">i</span><span class="p">]);</span><span class="idiff left right"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="84" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
84
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<pre style="margin: 0;">+<span id="LC84" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="n" style="color: #333;">i</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">toupper</span><span class="p">(</span><span class="n" style="color: #333;">atomname</span><span class="p">[</span><span class="n" style="color: #333;">i</span><span class="p">]);</span></span>
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65
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<td class="diff-line-num new_line" data-linenumber="85" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
85
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<pre style="margin: 0;"> <span id="LC85" class="line" lang="c"> <span class="p">}</span></span>
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66
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<td class="diff-line-num new_line" data-linenumber="86" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
86
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<pre style="margin: 0;"> <span id="LC86" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="n" style="color: #333;">i</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="sc" style="color: #d14;">'\0'</span><span class="p">;</span></span>
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<td class="diff-line-num old_line" data-linenumber="67" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
67
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<td class="diff-line-num new_line" data-linenumber="87" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
87
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<pre style="margin: 0;"> <span id="LC87" class="line" lang="c"> <span class="k" style="font-weight: 600;">switch</span><span class="p">(</span><span class="n" style="color: #333;">name</span><span class="p">[</span><span class="n" style="color: #333;">position</span><span class="p">])</span> <span class="p">{</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="72" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="92" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -72,7 +92,7 @@ int fixAtomName(const char* atomname, char resname[], int position) { /* no bool</td>
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<td class="diff-line-num old_line" data-linenumber="72" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
72
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<td class="diff-line-num new_line" data-linenumber="92" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
92
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<pre style="margin: 0;"> <span id="LC92" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'S'</span><span class="p">:</span> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">strstr</span><span class="p">(</span><span class="n" style="color: #333;">HS_RESNAMES</span><span class="p">,</span> <span class="n" style="color: #333;">resn</span><span class="p">)</span> <span class="o" style="font-weight: 600;">!=</span> <span class="nb" style="color: #0086b3;">NULL</span><span class="p">)</span> <span class="p">{</span> <span class="k" style="font-weight: 600;">return</span> <span class="mi" style="color: #099;">1</span><span class="p">;</span> <span class="p">}</span></span>
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<td class="diff-line-num old_line" data-linenumber="73" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
73
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<td class="diff-line-num new_line" data-linenumber="93" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
93
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<pre style="margin: 0;"> <span id="LC93" class="line" lang="c"> <span class="k" style="font-weight: 600;">default</span><span class="o" style="font-weight: 600;">:</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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74
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94
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<pre style="margin: 0;"> <span id="LC94" class="line" lang="c"> <span class="p">}</span></span>
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75
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<pre style="margin: 0;">-<span id="LC75" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="mi" style="color: #099;">0</span><span class="p">;</span><span class="idiff left right"> </span></span>
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95
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<pre style="margin: 0;">+<span id="LC95" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="mi" style="color: #099;">0</span><span class="p">;</span></span>
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76
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<td class="diff-line-num new_line" data-linenumber="96" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
96
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<pre style="margin: 0;"> <span id="LC96" class="line" lang="c"><span class="p">}</span></span>
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<td class="diff-line-num old_line" data-linenumber="77" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
77
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<td class="diff-line-num new_line" data-linenumber="97" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
97
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<pre style="margin: 0;"> <span id="LC97" class="line" lang="c"></span>
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<td class="diff-line-num old_line" data-linenumber="78" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
78
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<td class="diff-line-num new_line" data-linenumber="98" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
98
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<pre style="margin: 0;"> <span id="LC98" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">identifyAtom</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">name</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">resname</span><span class="p">[],</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">Verbose</span><span class="p">)</span> <span class="p">{</span> <span class="cm" style="color: #998; font-style: italic;">/*dcr041007 allow warning choice*/</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="95" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="115" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -95,7 +115,7 @@ int identifyAtom(char* name, char resname[], int Verbose) { /*dcr041007 allow w</td>
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95
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<td class="diff-line-num new_line" data-linenumber="115" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
115
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<pre style="margin: 0;"> <span id="LC115" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'F'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">atomF</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<td class="diff-line-num old_line" data-linenumber="96" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
96
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<td class="diff-line-num new_line" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
116
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<pre style="margin: 0;"> <span id="LC116" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'H'</span><span class="p">:</span></span>
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97
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<td class="diff-line-num new_line" data-linenumber="117" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
117
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<pre style="margin: 0;"> <span id="LC117" class="line" lang="c"> <span class="k" style="font-weight: 600;">switch</span><span class="p">(</span><span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">2</span><span class="p">])</span> <span class="p">{</span></span>
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<td class="diff-line-num old old_line" data-linenumber="98" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
98
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<td class="diff-line-num new_line old" data-linenumber="118" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC98" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'E'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">fixAtomName</span><span class="p">(</span><span class="n" style="color: #333;">name</span><span class="p">,</span><span class="n" style="color: #333;">resname</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span> <span class="o" style="font-weight: 600;">?</span> <span class="n" style="color: #333;">atomHe</span> <span class="o" style="font-weight: 600;">:</span> <span class="n" style="color: #333;">atomH</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span><span class="idiff left right"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="118" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
118
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<pre style="margin: 0;">+<span id="LC118" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'E'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">fixAtomName</span><span class="p">(</span><span class="n" style="color: #333;">name</span><span class="p">,</span><span class="n" style="color: #333;">resname</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span> <span class="o" style="font-weight: 600;">?</span> <span class="n" style="color: #333;">atomHe</span> <span class="o" style="font-weight: 600;">:</span> <span class="n" style="color: #333;">atomH</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<td class="diff-line-num old_line" data-linenumber="99" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
99
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<td class="diff-line-num new_line" data-linenumber="119" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
119
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<pre style="margin: 0;"> <span id="LC119" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'F'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">fixAtomName</span><span class="p">(</span><span class="n" style="color: #333;">name</span><span class="p">,</span><span class="n" style="color: #333;">resname</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span> <span class="o" style="font-weight: 600;">?</span> <span class="n" style="color: #333;">atomHf</span> <span class="o" style="font-weight: 600;">:</span> <span class="n" style="color: #333;">atomH</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<td class="diff-line-num old_line" data-linenumber="100" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
100
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<td class="diff-line-num new_line" data-linenumber="120" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
120
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<pre style="margin: 0;"> <span id="LC120" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'G'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">fixAtomName</span><span class="p">(</span><span class="n" style="color: #333;">name</span><span class="p">,</span><span class="n" style="color: #333;">resname</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span> <span class="o" style="font-weight: 600;">?</span> <span class="n" style="color: #333;">atomHg</span> <span class="o" style="font-weight: 600;">:</span> <span class="n" style="color: #333;">atomH</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<td class="diff-line-num old_line" data-linenumber="101" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
101
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<td class="diff-line-num new_line" data-linenumber="121" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
121
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<pre style="margin: 0;"> <span id="LC121" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'O'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">fixAtomName</span><span class="p">(</span><span class="n" style="color: #333;">name</span><span class="p">,</span><span class="n" style="color: #333;">resname</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span> <span class="o" style="font-weight: 600;">?</span> <span class="n" style="color: #333;">atomHo</span> <span class="o" style="font-weight: 600;">:</span> <span class="n" style="color: #333;">atomH</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="108" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="128" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -108,8 +128,8 @@ int identifyAtom(char* name, char resname[], int Verbose) { /*dcr041007 allow w</td>
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<td class="diff-line-num old_line" data-linenumber="108" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
108
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<td class="diff-line-num new_line" data-linenumber="128" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
128
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<pre style="margin: 0;"> <span id="LC128" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'O'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">atomO</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<td class="diff-line-num old_line" data-linenumber="109" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
109
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<td class="diff-line-num new_line" data-linenumber="129" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
129
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<pre style="margin: 0;"> <span id="LC129" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'P'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">atomP</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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110
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130
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<pre style="margin: 0;"> <span id="LC130" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*case 'S': n = atomS; break;*/</span></span>
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111
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<pre style="margin: 0;">-<span id="LC111" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'S'</span><span class="p">:</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC112" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">0</span><span class="p">]</span> <span class="o" style="font-weight: 600;">==</span> <span class="sc" style="color: #d14;">' '</span> <span class="o" style="font-weight: 600;">&&</span> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">2</span><span class="p">]</span> <span class="o" style="font-weight: 600;">==</span> <span class="sc" style="color: #d14;">'E'</span><span class="p">)</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC131" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'S'</span><span class="p">:</span></span>
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132
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<pre style="margin: 0;">+<span id="LC132" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">0</span><span class="p">]</span> <span class="o" style="font-weight: 600;">==</span> <span class="sc" style="color: #d14;">' '</span> <span class="o" style="font-weight: 600;">&&</span> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">2</span><span class="p">]</span> <span class="o" style="font-weight: 600;">==</span> <span class="sc" style="color: #d14;">'E'</span><span class="p">)</span></span>
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113
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133
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<pre style="margin: 0;"> <span id="LC133" class="line" lang="c"> <span class="p">{</span><span class="cm" style="color: #998; font-style: italic;">/*_SE likely refmac,cns missplaced Selenium atom name dcr041007*/</span></span>
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114
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134
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<pre style="margin: 0;"> <span id="LC134" class="line" lang="c"> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">atomSe</span><span class="p">;</span> <span class="n" style="color: #333;">emitWarning</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">1</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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115
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135
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<pre style="margin: 0;"> <span id="LC135" class="line" lang="c"> <span class="p">}</span></span>
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<td class="diff-line-num unfold js-unfold new_line" data-linenumber="162" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -142,7 +162,7 @@ int identifyAtom(char* name, char resname[], int Verbose) { /*dcr041007 allow w</td>
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142
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162
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<pre style="margin: 0;"> <span id="LC162" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'K'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">atomBk</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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143
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163
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<pre style="margin: 0;"> <span id="LC163" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'R'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">atomBr</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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144
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164
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<pre style="margin: 0;"> <span id="LC164" class="line" lang="c"> <span class="p">}</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<pre style="margin: 0;">-<span id="LC145" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'C'</span><span class="p">:</span><span class="idiff left right"> </span></span>
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165
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<pre style="margin: 0;">+<span id="LC165" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'C'</span><span class="p">:</span></span>
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146
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166
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<pre style="margin: 0;"> <span id="LC166" class="line" lang="c"> <span class="k" style="font-weight: 600;">switch</span><span class="p">(</span><span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">1</span><span class="p">])</span> <span class="p">{</span></span>
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147
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167
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<pre style="margin: 0;"> <span id="LC167" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'A'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">atomCa</span><span class="p">;</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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148
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168
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<pre style="margin: 0;"> <span id="LC168" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="sc" style="color: #d14;">'C'</span><span class="p">:</span> <span class="n" style="color: #333;">n</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">atomC</span><span class="p">;</span> <span class="n" style="color: #333;">emitWarning</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">1</span><span class="p">;</span><span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<li id="fdaa912923a515a3fa3ee8601db5625a2e205318">
<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#fdaa912923a515a3fa3ee8601db5625a2e205318"><strong>atomprops.h</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -31,14 +31,15 @@</td>
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<pre style="margin: 0;"> <span id="LC31" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;"> "currently there are none RMI 070711"</span></span>
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<pre style="margin: 0;"> <span id="LC32" class="line" lang="c"></span>
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33
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<pre style="margin: 0;"> <span id="LC33" class="line" lang="c"><span class="k" style="font-weight: 600;">typedef</span> <span class="k" style="font-weight: 600;">struct</span> <span class="n" style="color: #333;">atomProp_t</span> <span class="p">{</span></span>
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<pre style="margin: 0;">-<span id="LC34" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">type</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* atom identifier */</span></span>
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<pre style="margin: 0;">-<span id="LC35" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">atno</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* atomic number */</span></span>
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<pre style="margin: 0;">-<span id="LC36" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">name</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* atom name */</span></span>
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<pre style="margin: 0;">-<span id="LC37" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">eRad</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* (explicit H) VDW radius */</span></span>
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<pre style="margin: 0;">-<span id="LC38" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">iRad</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* (implicit H) VDW radius */</span></span>
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<pre style="margin: 0;">-<span id="LC39" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">covRad</span><span class="p">;</span><span class="cm" style="color: #998; font-style: italic;">/* covalent radius */</span></span>
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<pre style="margin: 0;">-<span id="LC40" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">color</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* dot color */</span></span>
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<pre style="margin: 0;">-<span id="LC41" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">flags</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* element features */</span></span>
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<pre style="margin: 0;">+<span id="LC34" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">type</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* atom identifier */</span></span>
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<pre style="margin: 0;">+<span id="LC35" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">atno</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* atomic number */</span></span>
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<pre style="margin: 0;">+<span id="LC36" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">name</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* atom name */</span></span>
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<pre style="margin: 0;">+<span id="LC37" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">eRad</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* (explicit H) ecloud VDW radius */</span></span>
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<pre style="margin: 0;">+<span id="LC38" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">eRad_nuc</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* (explicit H) nuclear VDW radius */</span></span>
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<pre style="margin: 0;">+<span id="LC39" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">iRad</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* (implicit H) VDW radius */</span></span>
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<pre style="margin: 0;">+<span id="LC40" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">covRad</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* covalent radius */</span></span>
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<pre style="margin: 0;">+<span id="LC41" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">color</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* dot color */</span></span>
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<pre style="margin: 0;">+<span id="LC42" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">flags</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* element features */</span></span>
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<pre style="margin: 0;"> <span id="LC43" class="line" lang="c"><span class="p">}</span> <span class="n" style="color: #333;">atomProp</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC44" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC45" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">initalizeAtomTbl</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">void</span><span class="p">);</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="60" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="61" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -60,7 +61,7 @@ int atomHasProp(int a, int f);</td>
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<pre style="margin: 0;"> <span id="LC61" class="line" lang="c"><span class="k" style="font-weight: 600;">enum</span> <span class="n" style="color: #333;">atomIdentifiers</span> <span class="p">{</span></span>
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<pre style="margin: 0;"> <span id="LC62" class="line" lang="c"> <span class="n" style="color: #333;">noAtom</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="n" style="color: #333;">ignoreAtom</span><span class="p">,</span></span>
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<pre style="margin: 0;"> <span id="LC63" class="line" lang="c"> <span class="n" style="color: #333;">atomH</span><span class="p">,</span> <span class="n" style="color: #333;">atomHarom</span><span class="p">,</span> <span class="n" style="color: #333;">atomHpolar</span><span class="p">,</span> <span class="n" style="color: #333;">atomHOd</span><span class="p">,</span></span>
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63
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<pre style="margin: 0;">-<span id="LC63" class="line" lang="c"> <span class="n" style="color: #333;">atomC</span><span class="p">,</span> <span class="n" style="color: #333;">atomN</span><span class="p">,</span> <span class="n" style="color: #333;">atomO</span><span class="p">,</span> <span class="n" style="color: #333;">atomF</span><span class="p">,</span> <span class="n" style="color: #333;">atomS</span><span class="p">,</span> <span class="n" style="color: #333;">atomP</span><span class="p">,</span></span>
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64
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<pre style="margin: 0;">+<span id="LC64" class="line" lang="c"> <span class="n" style="color: #333;">atomC</span><span class="p">,</span> <span class="n" style="color: #333;">atom<span class="idiff left">Carom</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff right">atom</span>N</span><span class="p">,</span> <span class="n" style="color: #333;">atomO</span><span class="p">,</span> <span class="n" style="color: #333;">atomF</span><span class="p">,</span> <span class="n" style="color: #333;">atomS</span><span class="p">,</span> <span class="n" style="color: #333;">atomP</span><span class="p">,</span></span>
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65
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<pre style="margin: 0;"> <span id="LC65" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC66" class="line" lang="c"> <span class="n" style="color: #333;">atomAc</span><span class="p">,</span> <span class="n" style="color: #333;">atomAg</span><span class="p">,</span> <span class="n" style="color: #333;">atomAl</span><span class="p">,</span> <span class="n" style="color: #333;">atomAm</span><span class="p">,</span> <span class="n" style="color: #333;">atomAr</span><span class="p">,</span> <span class="n" style="color: #333;">atomAs</span><span class="p">,</span> <span class="n" style="color: #333;">atomAt</span><span class="p">,</span> <span class="n" style="color: #333;">atomAu</span><span class="p">,</span></span>
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66
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67
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<pre style="margin: 0;"> <span id="LC67" class="line" lang="c"> <span class="n" style="color: #333;">atomB</span><span class="p">,</span> <span class="n" style="color: #333;">atomBa</span><span class="p">,</span> <span class="n" style="color: #333;">atomBe</span><span class="p">,</span> <span class="n" style="color: #333;">atomBi</span><span class="p">,</span> <span class="n" style="color: #333;">atomBk</span><span class="p">,</span> <span class="n" style="color: #333;">atomBr</span><span class="p">,</span> <span class="n" style="color: #333;">atomCa</span><span class="p">,</span> <span class="n" style="color: #333;">atomCd</span><span class="p">,</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -84,6 +85,7 @@ enum atomIdentifiers {</td>
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84
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85
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<pre style="margin: 0;"> <span id="LC85" class="line" lang="c"><span class="p">};</span></span>
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86
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<pre style="margin: 0;"> <span id="LC86" class="line" lang="c"></span>
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87
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<pre style="margin: 0;"> <span id="LC87" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define isHatom(atype) (getAtno(atype) == 1)</span></span>
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<pre style="margin: 0;">+<span id="LC88" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define isCatom(atype) (getAtno(atype) == 6)</span></span>
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<pre style="margin: 0;"> <span id="LC89" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define NUMATOMTYPES endAtomTypes</span></span>
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90
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<pre style="margin: 0;"> <span id="LC90" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC91" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define COVRADFUDGE 0.2</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -100,76 +102,78 @@ enum atomIdentifiers {</td>
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100
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102
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<pre style="margin: 0;"> <span id="LC102" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* Advanced Inorganic Chemistry, Cotton & Wilkinson, 1962, p93. */</span></span>
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101
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103
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<pre style="margin: 0;"> <span id="LC103" class="line" lang="c"></span>
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102
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104
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<pre style="margin: 0;"> <span id="LC104" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* from above: struct atomProp, NUMATOMTYPES from enum of atomIdentifiers*/</span></span>
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103
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<pre style="margin: 0;">-<span id="LC103" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*type; atom identifier */</span></span>
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104
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<pre style="margin: 0;">-<span id="LC104" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*atno; atomic number */</span></span>
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105
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<pre style="margin: 0;">-<span id="LC105" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*name; atom name */</span></span>
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106
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<pre style="margin: 0;">-<span id="LC106" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*eRad; (explicit H) VDW radius */</span></span>
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107
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<pre style="margin: 0;">-<span id="LC107" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*iRad; (implicit H) VDW radius */</span></span>
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<pre style="margin: 0;">-<span id="LC108" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*covRad; covalent radius */</span></span>
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109
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<pre style="margin: 0;">-<span id="LC109" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*color; dot color */</span></span>
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110
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<pre style="margin: 0;">-<span id="LC110" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*flags; element features */</span></span>
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105
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<pre style="margin: 0;">+<span id="LC105" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*type; atom identifier */</span></span>
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106
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<pre style="margin: 0;">+<span id="LC106" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*atno; atomic number */</span></span>
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107
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<pre style="margin: 0;">+<span id="LC107" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*name; atom name */</span></span>
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108
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<pre style="margin: 0;">+<span id="LC108" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*eRad; (explicit H) ecloud VDW radius */</span></span>
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109
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<pre style="margin: 0;">+<span id="LC109" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*eRad_nuc; (explicit H) nuclear VDW radius */</span> <span class="c1" style="color: #998; font-style: italic;">//jjh 130307</span></span>
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110
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<pre style="margin: 0;">+<span id="LC110" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*iRad; (implicit H) VDW radius */</span></span>
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111
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<pre style="margin: 0;">+<span id="LC111" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*covRad; covalent radius */</span></span>
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112
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<pre style="margin: 0;">+<span id="LC112" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*color; dot color */</span></span>
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113
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<pre style="margin: 0;">+<span id="LC113" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*flags; element features */</span></span>
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111
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114
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<pre style="margin: 0;"> <span id="LC114" class="line" lang="c"></span>
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112
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115
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<pre style="margin: 0;"> <span id="LC115" class="line" lang="c"><span class="n" style="color: #333;">atomProp</span> <span class="n" style="color: #333;">AtomTbl</span><span class="p">[</span><span class="n" style="color: #333;">NUMATOMTYPES</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">{</span> <span class="cm" style="color: #998; font-style: italic;">/* noAtom must be first */</span></span>
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113
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<td class="diff-line-num new_line old" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC113" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">noAtom</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"?"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"magenta"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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114
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<pre style="margin: 0;">-<span id="LC114" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">ignoreAtom</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"."</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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115
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<pre style="margin: 0;">-<span id="LC115" class="line" lang="c"></span>
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116
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<pre style="margin: 0;">-<span id="LC116" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomH</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">,</span> <span class="s" style="color: #d14;">"H"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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117
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<pre style="margin: 0;">-<span id="LC117" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHarom</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">,</span> <span class="s" style="color: #d14;">"Har"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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118
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<pre style="margin: 0;">-<span id="LC118" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHpolar</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">,</span> <span class="s" style="color: #d14;">"Hpol"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="119" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
119
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<pre style="margin: 0;">-<span id="LC119" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHOd</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">,</span> <span class="s" style="color: #d14;">"HOd"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span><span class="cm" style="color: #998; font-style: italic;">/*hb-only-dummy*/</span></span>
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120
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<td class="diff-line-num new_line old" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC120" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomC</span><span class="p">,</span> <span class="mi" style="color: #099;">6</span><span class="p">,</span> <span class="s" style="color: #d14;">"C"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">75</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="s" style="color: #d14;">"white"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="121" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
121
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<td class="diff-line-num new_line old" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC121" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomN</span><span class="p">,</span> <span class="mi" style="color: #099;">7</span><span class="p">,</span> <span class="s" style="color: #d14;">"N"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="s" style="color: #d14;">"sky"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="122" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
122
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<td class="diff-line-num new_line old" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC122" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomO</span><span class="p">,</span> <span class="mi" style="color: #099;">8</span><span class="p">,</span> <span class="s" style="color: #d14;">"O"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="s" style="color: #d14;">"red"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="123" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
123
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<td class="diff-line-num new_line old" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC123" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomP</span><span class="p">,</span> <span class="mi" style="color: #099;">15</span><span class="p">,</span> <span class="s" style="color: #d14;">"P"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="s" style="color: #d14;">"pink"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="124" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
124
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<td class="diff-line-num new_line old" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC124" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomS</span><span class="p">,</span> <span class="mi" style="color: #099;">16</span><span class="p">,</span> <span class="s" style="color: #d14;">"S"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">04</span><span class="p">,</span> <span class="s" style="color: #d14;">"yellow"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="125" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
125
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<td class="diff-line-num new_line old" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC125" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAs</span><span class="p">,</span> <span class="mi" style="color: #099;">33</span><span class="p">,</span> <span class="s" style="color: #d14;">"As"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">21</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="126" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
126
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<td class="diff-line-num new_line old" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC126" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSe</span><span class="p">,</span> <span class="mi" style="color: #099;">34</span><span class="p">,</span> <span class="s" style="color: #d14;">"Se"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="s" style="color: #d14;">"green"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="127" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
116
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<pre style="margin: 0;">+<span id="LC116" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">noAtom</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"?"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"magenta"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="117" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
117
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<pre style="margin: 0;">+<span id="LC117" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">ignoreAtom</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"."</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="118" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
118
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<pre style="margin: 0;">+<span id="LC118" class="line" lang="c"></span>
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<td class="diff-line-num new old_line" data-linenumber="127" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="119" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
119
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<pre style="margin: 0;">+<span id="LC119" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomH</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">,</span> <span class="s" style="color: #d14;">"H"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">22</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="127" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="120" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
120
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<pre style="margin: 0;">+<span id="LC120" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHarom</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">,</span> <span class="s" style="color: #d14;">"Har"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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121
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<pre style="margin: 0;">+<span id="LC121" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHpolar</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">,</span> <span class="s" style="color: #d14;">"Hpol"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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122
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<pre style="margin: 0;">+<span id="LC122" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHOd</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">,</span> <span class="s" style="color: #d14;">"HOd"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span><span class="cm" style="color: #998; font-style: italic;">/*hb-only-dummy*/</span></span>
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123
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<pre style="margin: 0;">+<span id="LC123" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomC</span><span class="p">,</span> <span class="mi" style="color: #099;">6</span><span class="p">,</span> <span class="s" style="color: #d14;">"C"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="s" style="color: #d14;">"white"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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124
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<pre style="margin: 0;">+<span id="LC124" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCarom</span><span class="p">,</span> <span class="mi" style="color: #099;">6</span><span class="p">,</span> <span class="s" style="color: #d14;">"Car"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">75</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">75</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="s" style="color: #d14;">"white"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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125
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<pre style="margin: 0;">+<span id="LC125" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomN</span><span class="p">,</span> <span class="mi" style="color: #099;">7</span><span class="p">,</span> <span class="s" style="color: #d14;">"N"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="s" style="color: #d14;">"sky"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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126
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<pre style="margin: 0;">+<span id="LC126" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomO</span><span class="p">,</span> <span class="mi" style="color: #099;">8</span><span class="p">,</span> <span class="s" style="color: #d14;">"O"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="s" style="color: #d14;">"red"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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127
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<pre style="margin: 0;">+<span id="LC127" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomP</span><span class="p">,</span> <span class="mi" style="color: #099;">15</span><span class="p">,</span> <span class="s" style="color: #d14;">"P"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="s" style="color: #d14;">"pink"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="128" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
128
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<pre style="margin: 0;">+<span id="LC128" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomS</span><span class="p">,</span> <span class="mi" style="color: #099;">16</span><span class="p">,</span> <span class="s" style="color: #d14;">"S"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">04</span><span class="p">,</span> <span class="s" style="color: #d14;">"yellow"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="129" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
129
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<pre style="margin: 0;">+<span id="LC129" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAs</span><span class="p">,</span> <span class="mi" style="color: #099;">33</span><span class="p">,</span> <span class="s" style="color: #d14;">"As"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">21</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="130" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
130
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<pre style="margin: 0;">+<span id="LC130" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSe</span><span class="p">,</span> <span class="mi" style="color: #099;">34</span><span class="p">,</span> <span class="s" style="color: #d14;">"Se"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="s" style="color: #d14;">"green"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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127
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131
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<pre style="margin: 0;"> <span id="LC131" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*dcr041007 halides given IONIC_ATOM_FLAG*/</span></span>
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<td class="diff-line-num old old_line" data-linenumber="128" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
128
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<td class="diff-line-num new_line old" data-linenumber="132" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC128" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomF</span><span class="p">,</span> <span class="mi" style="color: #099;">9</span><span class="p">,</span> <span class="s" style="color: #d14;">"F"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">58</span><span class="p">,</span> <span class="s" style="color: #d14;">"green"</span><span class="p">,</span> <span class="n" style="color: #333;">IONIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="129" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
129
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<td class="diff-line-num new_line old" data-linenumber="132" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC129" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCl</span><span class="p">,</span> <span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cl"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="s" style="color: #d14;">"green"</span><span class="p">,</span> <span class="n" style="color: #333;">IONIC_ATOM_FLAG</span><span class="p">},</span></span>
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130
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<pre style="margin: 0;">-<span id="LC130" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomBr</span><span class="p">,</span> <span class="mi" style="color: #099;">35</span><span class="p">,</span> <span class="s" style="color: #d14;">"Br"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">95</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">95</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">14</span><span class="p">,</span> <span class="s" style="color: #d14;">"brown"</span><span class="p">,</span> <span class="n" style="color: #333;">IONIC_ATOM_FLAG</span><span class="p">},</span></span>
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131
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<td class="diff-line-num new_line old" data-linenumber="132" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC131" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomI</span><span class="p">,</span> <span class="mi" style="color: #099;">53</span><span class="p">,</span> <span class="s" style="color: #d14;">"I"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">33</span><span class="p">,</span> <span class="s" style="color: #d14;">"brown"</span><span class="p">,</span> <span class="n" style="color: #333;">IONIC_ATOM_FLAG</span><span class="p">},</span></span>
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132
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<pre style="margin: 0;">+<span id="LC132" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomF</span><span class="p">,</span> <span class="mi" style="color: #099;">9</span><span class="p">,</span> <span class="s" style="color: #d14;">"F"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">30</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">58</span><span class="p">,</span> <span class="s" style="color: #d14;">"green"</span><span class="p">,</span> <span class="n" style="color: #333;">IONIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="132" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="133" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
133
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<pre style="margin: 0;">+<span id="LC133" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCl</span><span class="p">,</span> <span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cl"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">77</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="s" style="color: #d14;">"green"</span><span class="p">,</span> <span class="n" style="color: #333;">IONIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="134" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
134
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<pre style="margin: 0;">+<span id="LC134" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomBr</span><span class="p">,</span> <span class="mi" style="color: #099;">35</span><span class="p">,</span> <span class="s" style="color: #d14;">"Br"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">95</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">95</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">95</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">14</span><span class="p">,</span> <span class="s" style="color: #d14;">"brown"</span><span class="p">,</span> <span class="n" style="color: #333;">IONIC_ATOM_FLAG</span><span class="p">},</span></span>
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135
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<pre style="margin: 0;">+<span id="LC135" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomI</span><span class="p">,</span> <span class="mi" style="color: #099;">53</span><span class="p">,</span> <span class="s" style="color: #d14;">"I"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">2</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">10</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">33</span><span class="p">,</span> <span class="s" style="color: #d14;">"brown"</span><span class="p">,</span> <span class="n" style="color: #333;">IONIC_ATOM_FLAG</span><span class="p">},</span></span>
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132
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136
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<pre style="margin: 0;"> <span id="LC136" class="line" lang="c"></span>
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133
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137
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<pre style="margin: 0;"> <span id="LC137" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/* for most common metals we use Pauling's ionic radii */</span></span>
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134
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<td class="diff-line-num new_line" data-linenumber="138" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
138
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<pre style="margin: 0;"> <span id="LC138" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/* "covalent radii" = ionic + 0.74 (i.e., oxygenVDW(1.4) - oxygenCov(0.66)) */</span></span>
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135
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<td class="diff-line-num new_line" data-linenumber="139" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
139
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<pre style="margin: 0;"> <span id="LC139" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/* because the ionic radii are usually calculated from Oxygen-Metal distance */</span></span>
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136
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140
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<pre style="margin: 0;"> <span id="LC140" class="line" lang="c"></span>
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137
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<pre style="margin: 0;">-<span id="LC137" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomLi</span><span class="p">,</span> <span class="mi" style="color: #099;">3</span><span class="p">,</span> <span class="s" style="color: #d14;">"Li"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">34</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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138
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<pre style="margin: 0;">-<span id="LC138" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNa</span><span class="p">,</span> <span class="mi" style="color: #099;">11</span><span class="p">,</span> <span class="s" style="color: #d14;">"Na"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">95</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">95</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">69</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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139
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<pre style="margin: 0;">-<span id="LC139" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAl</span><span class="p">,</span> <span class="mi" style="color: #099;">13</span><span class="p">,</span> <span class="s" style="color: #d14;">"Al"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">24</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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140
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC140" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomK</span><span class="p">,</span> <span class="mi" style="color: #099;">19</span><span class="p">,</span> <span class="s" style="color: #d14;">"K"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">33</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">33</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">07</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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141
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<pre style="margin: 0;">-<span id="LC141" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomMg</span><span class="p">,</span> <span class="mi" style="color: #099;">12</span><span class="p">,</span> <span class="s" style="color: #d14;">"Mg"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">65</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">65</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">39</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="142" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
142
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC142" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCa</span><span class="p">,</span> <span class="mi" style="color: #099;">20</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ca"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">73</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="143" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
143
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC143" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomMn</span><span class="p">,</span> <span class="mi" style="color: #099;">25</span><span class="p">,</span> <span class="s" style="color: #d14;">"Mn"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">54</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="144" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
144
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC144" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomFe</span><span class="p">,</span> <span class="mi" style="color: #099;">26</span><span class="p">,</span> <span class="s" style="color: #d14;">"Fe"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">74</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">74</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">48</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="145" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
145
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC145" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCo</span><span class="p">,</span> <span class="mi" style="color: #099;">27</span><span class="p">,</span> <span class="s" style="color: #d14;">"Co"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">44</span><span class="p">,</span> <span class="s" style="color: #d14;">"blue"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="146" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
146
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC146" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNi</span><span class="p">,</span> <span class="mi" style="color: #099;">28</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ni"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="147" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
147
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC147" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCu</span><span class="p">,</span> <span class="mi" style="color: #099;">29</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cu"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">72</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">72</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">46</span><span class="p">,</span><span class="s" style="color: #d14;">"orange"</span><span class="p">,</span><span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="148" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
148
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC148" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomZn</span><span class="p">,</span> <span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"Zn"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">45</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="149" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
149
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC149" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRb</span><span class="p">,</span> <span class="mi" style="color: #099;">37</span><span class="p">,</span> <span class="s" style="color: #d14;">"Rb"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">48</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">48</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">22</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="150" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
150
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC150" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSr</span><span class="p">,</span> <span class="mi" style="color: #099;">38</span><span class="p">,</span> <span class="s" style="color: #d14;">"Sr"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">84</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="151" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
151
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC151" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomMo</span><span class="p">,</span> <span class="mi" style="color: #099;">42</span><span class="p">,</span> <span class="s" style="color: #d14;">"Mo"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">93</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">93</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">67</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="152" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
152
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC152" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAg</span><span class="p">,</span> <span class="mi" style="color: #099;">47</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ag"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">26</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">26</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"white"</span><span class="p">,</span><span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="153" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
153
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC153" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCd</span><span class="p">,</span> <span class="mi" style="color: #099;">48</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cd"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">91</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">91</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">65</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="154" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
154
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC154" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomIn</span><span class="p">,</span> <span class="mi" style="color: #099;">49</span><span class="p">,</span> <span class="s" style="color: #d14;">"In"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">81</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">81</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="155" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
155
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC155" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCs</span><span class="p">,</span> <span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cs"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">69</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">69</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">43</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="156" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
156
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC156" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomBa</span><span class="p">,</span> <span class="mi" style="color: #099;">56</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ba"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">29</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">29</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="157" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
157
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC157" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAu</span><span class="p">,</span> <span class="mi" style="color: #099;">79</span><span class="p">,</span> <span class="s" style="color: #d14;">"Au"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">84</span><span class="p">,</span> <span class="s" style="color: #d14;">"gold"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="158" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
158
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC158" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHg</span><span class="p">,</span> <span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="s" style="color: #d14;">"Hg"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">74</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="159" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
159
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC159" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTl</span><span class="p">,</span> <span class="mi" style="color: #099;">81</span><span class="p">,</span> <span class="s" style="color: #d14;">"Tl"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">44</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">44</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">18</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="160" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
160
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC160" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPb</span><span class="p">,</span> <span class="mi" style="color: #099;">82</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pb"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">84</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">84</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">58</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
141
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC141" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomLi</span><span class="p">,</span> <span class="mi" style="color: #099;">3</span><span class="p">,</span> <span class="s" style="color: #d14;">"Li"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">60</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">34</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="142" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
142
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC142" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNa</span><span class="p">,</span> <span class="mi" style="color: #099;">11</span><span class="p">,</span> <span class="s" style="color: #d14;">"Na"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">95</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">95</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">95</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">69</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="143" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
143
</td>
<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC143" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAl</span><span class="p">,</span> <span class="mi" style="color: #099;">13</span><span class="p">,</span> <span class="s" style="color: #d14;">"Al"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">50</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">24</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="144" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
144
</td>
<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC144" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomK</span><span class="p">,</span> <span class="mi" style="color: #099;">19</span><span class="p">,</span> <span class="s" style="color: #d14;">"K"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">33</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">33</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">33</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">07</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="145" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
145
</td>
<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC145" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomMg</span><span class="p">,</span> <span class="mi" style="color: #099;">12</span><span class="p">,</span> <span class="s" style="color: #d14;">"Mg"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">65</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">65</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">65</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">39</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="146" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
146
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<pre style="margin: 0;">+<span id="LC146" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCa</span><span class="p">,</span> <span class="mi" style="color: #099;">20</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ca"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">99</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">73</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="147" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
147
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<pre style="margin: 0;">+<span id="LC147" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomMn</span><span class="p">,</span> <span class="mi" style="color: #099;">25</span><span class="p">,</span> <span class="s" style="color: #d14;">"Mn"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">80</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">54</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="148" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
148
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<pre style="margin: 0;">+<span id="LC148" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomFe</span><span class="p">,</span> <span class="mi" style="color: #099;">26</span><span class="p">,</span> <span class="s" style="color: #d14;">"Fe"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">74</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">74</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">74</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">48</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="149" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
149
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<pre style="margin: 0;">+<span id="LC149" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCo</span><span class="p">,</span> <span class="mi" style="color: #099;">27</span><span class="p">,</span> <span class="s" style="color: #d14;">"Co"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">70</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">44</span><span class="p">,</span> <span class="s" style="color: #d14;">"blue"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="150" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
150
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<pre style="margin: 0;">+<span id="LC150" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNi</span><span class="p">,</span> <span class="mi" style="color: #099;">28</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ni"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">66</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="151" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
151
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC151" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCu</span><span class="p">,</span> <span class="mi" style="color: #099;">29</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cu"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">72</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">72</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">72</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">46</span><span class="p">,</span><span class="s" style="color: #d14;">"orange"</span><span class="p">,</span><span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="152" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
152
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<pre style="margin: 0;">+<span id="LC152" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomZn</span><span class="p">,</span> <span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"Zn"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">71</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">45</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="153" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
153
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC153" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRb</span><span class="p">,</span> <span class="mi" style="color: #099;">37</span><span class="p">,</span> <span class="s" style="color: #d14;">"Rb"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">48</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">48</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">48</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">22</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="154" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
154
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC154" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSr</span><span class="p">,</span> <span class="mi" style="color: #099;">38</span><span class="p">,</span> <span class="s" style="color: #d14;">"Sr"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">10</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">84</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="155" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
155
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC155" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomMo</span><span class="p">,</span> <span class="mi" style="color: #099;">42</span><span class="p">,</span> <span class="s" style="color: #d14;">"Mo"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">93</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">93</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">93</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">67</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="156" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
156
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC156" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAg</span><span class="p">,</span> <span class="mi" style="color: #099;">47</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ag"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">26</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">26</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">26</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"white"</span><span class="p">,</span><span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="157" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
157
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC157" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCd</span><span class="p">,</span> <span class="mi" style="color: #099;">48</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cd"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">91</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">91</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">91</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">65</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="158" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
158
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<pre style="margin: 0;">+<span id="LC158" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomIn</span><span class="p">,</span> <span class="mi" style="color: #099;">49</span><span class="p">,</span> <span class="s" style="color: #d14;">"In"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">81</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">81</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">81</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="159" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
159
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<pre style="margin: 0;">+<span id="LC159" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCs</span><span class="p">,</span> <span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cs"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">69</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">69</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">69</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">43</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="160" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
160
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<pre style="margin: 0;">+<span id="LC160" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomBa</span><span class="p">,</span> <span class="mi" style="color: #099;">56</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ba"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">29</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">29</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">29</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
161
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<pre style="margin: 0;">+<span id="LC161" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAu</span><span class="p">,</span> <span class="mi" style="color: #099;">79</span><span class="p">,</span> <span class="s" style="color: #d14;">"Au"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">10</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">84</span><span class="p">,</span> <span class="s" style="color: #d14;">"gold"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="162" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
162
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<pre style="margin: 0;">+<span id="LC162" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHg</span><span class="p">,</span> <span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="s" style="color: #d14;">"Hg"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">74</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="163" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
163
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<pre style="margin: 0;">+<span id="LC163" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTl</span><span class="p">,</span> <span class="mi" style="color: #099;">81</span><span class="p">,</span> <span class="s" style="color: #d14;">"Tl"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">44</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">44</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">44</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">18</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="164" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
164
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<pre style="margin: 0;">+<span id="LC164" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPb</span><span class="p">,</span> <span class="mi" style="color: #099;">82</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pb"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">84</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">84</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">84</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">58</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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161
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<td class="diff-line-num new_line" data-linenumber="165" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
165
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<pre style="margin: 0;"> <span id="LC165" class="line" lang="c"></span>
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<td class="diff-line-num old_line" data-linenumber="162" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
162
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<td class="diff-line-num new_line" data-linenumber="166" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
166
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<pre style="margin: 0;"> <span id="LC166" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* for other metals we use Shannon's ionic radii */</span></span>
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<td class="diff-line-num old_line" data-linenumber="163" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
163
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<td class="diff-line-num new_line" data-linenumber="167" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
167
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<pre style="margin: 0;"> <span id="LC167" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* Acta Crystallogr. (1975) A32, pg751. */</span></span>
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<td class="diff-line-num old old_line" data-linenumber="164" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
164
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<td class="diff-line-num new_line old" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC164" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomV</span><span class="p">,</span> <span class="mi" style="color: #099;">23</span><span class="p">,</span> <span class="s" style="color: #d14;">"V"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">79</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">79</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">53</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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165
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<td class="diff-line-num new_line old" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC165" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCr</span><span class="p">,</span> <span class="mi" style="color: #099;">24</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cr"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">73</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">73</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">47</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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166
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<td class="diff-line-num new_line old" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC166" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTe</span><span class="p">,</span> <span class="mi" style="color: #099;">52</span><span class="p">,</span> <span class="s" style="color: #d14;">"Te"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">97</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">97</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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167
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<td class="diff-line-num new_line old" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC167" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSm</span><span class="p">,</span> <span class="mi" style="color: #099;">62</span><span class="p">,</span> <span class="s" style="color: #d14;">"Sm"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">08</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">08</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">82</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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168
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<td class="diff-line-num new_line old" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC168" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomGd</span><span class="p">,</span> <span class="mi" style="color: #099;">64</span><span class="p">,</span> <span class="s" style="color: #d14;">"Gd"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">79</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="169" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
169
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<td class="diff-line-num new_line old" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC169" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomYb</span><span class="p">,</span> <span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="s" style="color: #d14;">"Yb"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">14</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">14</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">88</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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170
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<td class="diff-line-num new_line old" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC170" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomW</span><span class="p">,</span> <span class="mi" style="color: #099;">74</span><span class="p">,</span> <span class="s" style="color: #d14;">"W"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="171" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
171
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<td class="diff-line-num new_line old" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC171" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPt</span><span class="p">,</span> <span class="mi" style="color: #099;">78</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pt"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">63</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">63</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">37</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="172" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
172
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<td class="diff-line-num new_line old" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC172" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomU</span><span class="p">,</span> <span class="mi" style="color: #099;">92</span><span class="p">,</span> <span class="s" style="color: #d14;">"U"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
168
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<pre style="margin: 0;">+<span id="LC168" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomV</span><span class="p">,</span> <span class="mi" style="color: #099;">23</span><span class="p">,</span> <span class="s" style="color: #d14;">"V"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">79</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">79</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">79</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">53</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="169" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
169
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<pre style="margin: 0;">+<span id="LC169" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCr</span><span class="p">,</span> <span class="mi" style="color: #099;">24</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cr"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">73</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">73</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">73</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">47</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="170" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
170
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<pre style="margin: 0;">+<span id="LC170" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTe</span><span class="p">,</span> <span class="mi" style="color: #099;">52</span><span class="p">,</span> <span class="s" style="color: #d14;">"Te"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">97</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">97</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">97</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="173" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="171" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
171
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<pre style="margin: 0;">+<span id="LC171" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSm</span><span class="p">,</span> <span class="mi" style="color: #099;">62</span><span class="p">,</span> <span class="s" style="color: #d14;">"Sm"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">08</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">08</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">08</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">82</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="173" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="172" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
172
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<pre style="margin: 0;">+<span id="LC172" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomGd</span><span class="p">,</span> <span class="mi" style="color: #099;">64</span><span class="p">,</span> <span class="s" style="color: #d14;">"Gd"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">05</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">79</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="173" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="173" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
173
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<pre style="margin: 0;">+<span id="LC173" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomYb</span><span class="p">,</span> <span class="mi" style="color: #099;">70</span><span class="p">,</span> <span class="s" style="color: #d14;">"Yb"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">14</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">14</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">14</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">88</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="174" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
174
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<pre style="margin: 0;">+<span id="LC174" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomW</span><span class="p">,</span> <span class="mi" style="color: #099;">74</span><span class="p">,</span> <span class="s" style="color: #d14;">"W"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">66</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="173" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="175" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
175
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<pre style="margin: 0;">+<span id="LC175" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPt</span><span class="p">,</span> <span class="mi" style="color: #099;">78</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pt"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">63</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">63</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">63</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">37</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="173" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="176" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
176
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<pre style="margin: 0;">+<span id="LC176" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomU</span><span class="p">,</span> <span class="mi" style="color: #099;">92</span><span class="p">,</span> <span class="s" style="color: #d14;">"U"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">03</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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173
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177
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<pre style="margin: 0;"> <span id="LC177" class="line" lang="c"></span>
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174
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178
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<pre style="margin: 0;"> <span id="LC178" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* Cotton & Wilkinson and also- */</span></span>
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175
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<td class="diff-line-num new_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
179
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<pre style="margin: 0;"> <span id="LC179" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* L.E. Sutton (ed.) in Table of interatomic distances and configuration in molecules */</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="177" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="181" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -177,74 +181,74 @@ atomProp AtomTbl[NUMATOMTYPES] = { /* noAtom must be first */</td>
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177
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181
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<pre style="margin: 0;"> <span id="LC181" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* London, UK, 1965 (as listed in web-elements by Mark Winter) */</span></span>
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178
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182
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<pre style="margin: 0;"> <span id="LC182" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* http://www.shef.ac.uk/chemistry/web-elements */</span></span>
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179
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183
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<pre style="margin: 0;"> <span id="LC183" class="line" lang="c"></span>
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180
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<pre style="margin: 0;">-<span id="LC180" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHe</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">,</span> <span class="s" style="color: #d14;">"He"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"sky"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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181
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC181" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomBe</span><span class="p">,</span> <span class="mi" style="color: #099;">4</span><span class="p">,</span> <span class="s" style="color: #d14;">"Be"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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182
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC182" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomB</span><span class="p">,</span> <span class="mi" style="color: #099;">5</span><span class="p">,</span> <span class="s" style="color: #d14;">"B"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">20</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">20</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="183" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
183
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC183" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNe</span><span class="p">,</span> <span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ne"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"pink"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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184
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC184" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSi</span><span class="p">,</span> <span class="mi" style="color: #099;">14</span><span class="p">,</span> <span class="s" style="color: #d14;">"Si"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="185" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
185
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC185" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAr</span><span class="p">,</span> <span class="mi" style="color: #099;">18</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ar"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">89</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">89</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"orange"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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186
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<pre style="margin: 0;">-<span id="LC186" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSc</span><span class="p">,</span> <span class="mi" style="color: #099;">21</span><span class="p">,</span> <span class="s" style="color: #d14;">"Sc"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">68</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">68</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">44</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="187" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
187
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC187" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTi</span><span class="p">,</span> <span class="mi" style="color: #099;">22</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ti"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">75</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">75</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">49</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="188" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
188
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC188" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomGa</span><span class="p">,</span> <span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ga"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">53</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">53</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">27</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="189" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
189
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC189" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomGe</span><span class="p">,</span> <span class="mi" style="color: #099;">32</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ge"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">34</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="190" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
190
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC190" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomKr</span><span class="p">,</span> <span class="mi" style="color: #099;">36</span><span class="p">,</span> <span class="s" style="color: #d14;">"Kr"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">01</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">01</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">15</span><span class="p">,</span> <span class="s" style="color: #d14;">"greentint"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="191" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
191
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC191" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomY</span><span class="p">,</span> <span class="mi" style="color: #099;">39</span><span class="p">,</span> <span class="s" style="color: #d14;">"Y"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">64</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="192" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
192
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC192" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomZr</span><span class="p">,</span> <span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="s" style="color: #d14;">"Zr"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">51</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="193" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
193
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC193" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSn</span><span class="p">,</span> <span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="s" style="color: #d14;">"Sn"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">45</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="194" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
194
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC194" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSb</span><span class="p">,</span> <span class="mi" style="color: #099;">51</span><span class="p">,</span> <span class="s" style="color: #d14;">"Sb"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">20</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">20</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">41</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="195" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
195
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC195" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomXe</span><span class="p">,</span> <span class="mi" style="color: #099;">54</span><span class="p">,</span> <span class="s" style="color: #d14;">"Xe"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">18</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">18</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">28</span><span class="p">,</span> <span class="s" style="color: #d14;">"magenta"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="196" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
196
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC196" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomLa</span><span class="p">,</span> <span class="mi" style="color: #099;">57</span><span class="p">,</span> <span class="s" style="color: #d14;">"La"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="197" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
197
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC197" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCe</span><span class="p">,</span> <span class="mi" style="color: #099;">58</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ce"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">87</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">87</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">61</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="198" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
198
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC198" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomFr</span><span class="p">,</span> <span class="mi" style="color: #099;">87</span><span class="p">,</span> <span class="s" style="color: #d14;">"Fr"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">94</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">94</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">68</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="199" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
199
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC199" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRa</span><span class="p">,</span> <span class="mi" style="color: #099;">88</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ra"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">62</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">62</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">36</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="200" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
200
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<td class="diff-line-num new_line old" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC200" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTh</span><span class="p">,</span> <span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="s" style="color: #d14;">"Th"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">08</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">08</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">82</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
184
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<pre style="margin: 0;">+<span id="LC184" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHe</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">,</span> <span class="s" style="color: #d14;">"He"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">60</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"sky"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="185" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
185
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<pre style="margin: 0;">+<span id="LC185" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomBe</span><span class="p">,</span> <span class="mi" style="color: #099;">4</span><span class="p">,</span> <span class="s" style="color: #d14;">"Be"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">31</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">0</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="186" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
186
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<pre style="margin: 0;">+<span id="LC186" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomB</span><span class="p">,</span> <span class="mi" style="color: #099;">5</span><span class="p">,</span> <span class="s" style="color: #d14;">"B"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">20</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">20</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">20</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">0</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="187" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
187
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<pre style="margin: 0;">+<span id="LC187" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNe</span><span class="p">,</span> <span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ne"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">60</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"pink"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="188" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
188
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<pre style="margin: 0;">+<span id="LC188" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSi</span><span class="p">,</span> <span class="mi" style="color: #099;">14</span><span class="p">,</span> <span class="s" style="color: #d14;">"Si"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">2</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">10</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="189" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
189
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC189" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAr</span><span class="p">,</span> <span class="mi" style="color: #099;">18</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ar"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">89</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">89</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">89</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"orange"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="190" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
190
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<pre style="margin: 0;">+<span id="LC190" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSc</span><span class="p">,</span> <span class="mi" style="color: #099;">21</span><span class="p">,</span> <span class="s" style="color: #d14;">"Sc"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">68</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">68</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">68</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">0</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">44</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="191" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
191
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC191" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTi</span><span class="p">,</span> <span class="mi" style="color: #099;">22</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ti"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">75</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">75</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">75</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">49</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="192" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
192
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<pre style="margin: 0;">+<span id="LC192" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomGa</span><span class="p">,</span> <span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ga"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">53</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">53</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">53</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">27</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="193" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
193
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC193" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomGe</span><span class="p">,</span> <span class="mi" style="color: #099;">32</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ge"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">60</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">34</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="194" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
194
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<pre style="margin: 0;">+<span id="LC194" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomKr</span><span class="p">,</span> <span class="mi" style="color: #099;">36</span><span class="p">,</span> <span class="s" style="color: #d14;">"Kr"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">01</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">01</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">2</span></span><span class="p"><span class="idiff">.</span></span><span class="mo" style="color: #099;"><span class="idiff">01</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">15</span><span class="p">,</span> <span class="s" style="color: #d14;">"greentint"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="195" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
195
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<pre style="margin: 0;">+<span id="LC195" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomY</span><span class="p">,</span> <span class="mi" style="color: #099;">39</span><span class="p">,</span> <span class="s" style="color: #d14;">"Y"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">90</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">64</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="196" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
196
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<pre style="margin: 0;">+<span id="LC196" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomZr</span><span class="p">,</span> <span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="s" style="color: #d14;">"Zr"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">77</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">51</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="197" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
197
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<pre style="margin: 0;">+<span id="LC197" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSn</span><span class="p">,</span> <span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="s" style="color: #d14;">"Sn"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">71</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">45</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="198" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
198
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<pre style="margin: 0;">+<span id="LC198" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomSb</span><span class="p">,</span> <span class="mi" style="color: #099;">51</span><span class="p">,</span> <span class="s" style="color: #d14;">"Sb"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">20</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">20</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">2</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">20</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">41</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="199" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
199
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<pre style="margin: 0;">+<span id="LC199" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomXe</span><span class="p">,</span> <span class="mi" style="color: #099;">54</span><span class="p">,</span> <span class="s" style="color: #d14;">"Xe"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">18</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">18</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">2</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">18</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">28</span><span class="p">,</span> <span class="s" style="color: #d14;">"magenta"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="200" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
200
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<pre style="margin: 0;">+<span id="LC200" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomLa</span><span class="p">,</span> <span class="mi" style="color: #099;">57</span><span class="p">,</span> <span class="s" style="color: #d14;">"La"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">03</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
201
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<pre style="margin: 0;">+<span id="LC201" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCe</span><span class="p">,</span> <span class="mi" style="color: #099;">58</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ce"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">87</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">87</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">87</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">61</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="202" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
202
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<pre style="margin: 0;">+<span id="LC202" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomFr</span><span class="p">,</span> <span class="mi" style="color: #099;">87</span><span class="p">,</span> <span class="s" style="color: #d14;">"Fr"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">94</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">94</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">94</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">68</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="203" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
203
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<pre style="margin: 0;">+<span id="LC203" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRa</span><span class="p">,</span> <span class="mi" style="color: #099;">88</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ra"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">62</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">62</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">62</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">36</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="204" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
204
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<pre style="margin: 0;">+<span id="LC204" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTh</span><span class="p">,</span> <span class="mi" style="color: #099;">90</span><span class="p">,</span> <span class="s" style="color: #d14;">"Th"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">08</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">08</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">08</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">82</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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201
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<td class="diff-line-num new_line" data-linenumber="205" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
205
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<pre style="margin: 0;"> <span id="LC205" class="line" lang="c"></span>
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<td class="diff-line-num old_line" data-linenumber="202" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
202
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<td class="diff-line-num new_line" data-linenumber="206" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
206
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<pre style="margin: 0;"> <span id="LC206" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* finally, we have a set of elements where the radii are unknown */</span></span>
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203
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<td class="diff-line-num new_line" data-linenumber="207" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
207
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<pre style="margin: 0;"> <span id="LC207" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* so we use estimates and extrapolations based on web-elements data */</span></span>
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<td class="diff-line-num old old_line" data-linenumber="204" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
204
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC204" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNb</span><span class="p">,</span> <span class="mi" style="color: #099;">41</span><span class="p">,</span> <span class="s" style="color: #d14;">"Nb"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="205" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
205
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC205" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTc</span><span class="p">,</span> <span class="mi" style="color: #099;">43</span><span class="p">,</span> <span class="s" style="color: #d14;">"Tc"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">25</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="206" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
206
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC206" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRu</span><span class="p">,</span> <span class="mi" style="color: #099;">44</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ru"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">82</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">82</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">36</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="207" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
207
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC207" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRh</span><span class="p">,</span> <span class="mi" style="color: #099;">45</span><span class="p">,</span> <span class="s" style="color: #d14;">"Rh"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">76</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">76</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
208
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC208" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPd</span><span class="p">,</span> <span class="mi" style="color: #099;">46</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pd"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">59</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="209" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
209
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC209" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPr</span><span class="p">,</span> <span class="mi" style="color: #099;">59</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pr"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">11</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">11</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">65</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="210" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
210
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC210" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNd</span><span class="p">,</span> <span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="s" style="color: #d14;">"Nd"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">64</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="211" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
211
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC211" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPm</span><span class="p">,</span> <span class="mi" style="color: #099;">61</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pm"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">15</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">15</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">89</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="212" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
212
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC212" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomEu</span><span class="p">,</span> <span class="mi" style="color: #099;">63</span><span class="p">,</span> <span class="s" style="color: #d14;">"Eu"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">85</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="213" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
213
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<pre style="margin: 0;">-<span id="LC213" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTb</span><span class="p">,</span> <span class="mi" style="color: #099;">65</span><span class="p">,</span> <span class="s" style="color: #d14;">"Tb"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">59</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="214" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
214
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<pre style="margin: 0;">-<span id="LC214" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomDy</span><span class="p">,</span> <span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="s" style="color: #d14;">"Dy"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">59</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="215" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
215
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<pre style="margin: 0;">-<span id="LC215" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHo</span><span class="p">,</span> <span class="mi" style="color: #099;">67</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ho"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">04</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">04</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">58</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="216" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
216
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC216" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomEr</span><span class="p">,</span> <span class="mi" style="color: #099;">68</span><span class="p">,</span> <span class="s" style="color: #d14;">"Er"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">57</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="217" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
217
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC217" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTm</span><span class="p">,</span> <span class="mi" style="color: #099;">69</span><span class="p">,</span> <span class="s" style="color: #d14;">"Tm"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">02</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">02</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">56</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="218" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
218
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC218" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomLu</span><span class="p">,</span> <span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="s" style="color: #d14;">"Lu"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">02</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">02</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">56</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="219" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
219
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC219" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHf</span><span class="p">,</span> <span class="mi" style="color: #099;">72</span><span class="p">,</span> <span class="s" style="color: #d14;">"Hf"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">85</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">85</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">46</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="220" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
220
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC220" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTa</span><span class="p">,</span> <span class="mi" style="color: #099;">73</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ta"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="221" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
221
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC221" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRe</span><span class="p">,</span> <span class="mi" style="color: #099;">75</span><span class="p">,</span> <span class="s" style="color: #d14;">"Re"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="222" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
222
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC222" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomOs</span><span class="p">,</span> <span class="mi" style="color: #099;">76</span><span class="p">,</span> <span class="s" style="color: #d14;">"Os"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">78</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">78</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">32</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="223" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
223
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<pre style="margin: 0;">-<span id="LC223" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomIr</span><span class="p">,</span> <span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ir"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">34</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="224" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
224
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<pre style="margin: 0;">-<span id="LC224" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomBi</span><span class="p">,</span> <span class="mi" style="color: #099;">83</span><span class="p">,</span> <span class="s" style="color: #d14;">"Bi"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="225" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
225
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<pre style="margin: 0;">-<span id="LC225" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPo</span><span class="p">,</span> <span class="mi" style="color: #099;">84</span><span class="p">,</span> <span class="s" style="color: #d14;">"Po"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">53</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="226" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
226
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<pre style="margin: 0;">-<span id="LC226" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAt</span><span class="p">,</span> <span class="mi" style="color: #099;">85</span><span class="p">,</span> <span class="s" style="color: #d14;">"At"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">91</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">91</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">45</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="227" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
227
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<pre style="margin: 0;">-<span id="LC227" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRn</span><span class="p">,</span> <span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="s" style="color: #d14;">"Rn"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">25</span><span class="p">,</span> <span class="s" style="color: #d14;">"pinktint"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="228" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
228
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<pre style="margin: 0;">-<span id="LC228" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAc</span><span class="p">,</span> <span class="mi" style="color: #099;">89</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ac"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="229" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
229
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<pre style="margin: 0;">-<span id="LC229" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPa</span><span class="p">,</span> <span class="mi" style="color: #099;">91</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pa"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">85</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="230" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
230
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC230" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNp</span><span class="p">,</span> <span class="mi" style="color: #099;">93</span><span class="p">,</span> <span class="s" style="color: #d14;">"Np"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">72</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="231" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
231
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC231" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPu</span><span class="p">,</span> <span class="mi" style="color: #099;">94</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pu"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">67</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="232" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
232
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC232" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAm</span><span class="p">,</span> <span class="mi" style="color: #099;">95</span><span class="p">,</span> <span class="s" style="color: #d14;">"Am"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">63</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="233" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
233
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC233" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCm</span><span class="p">,</span> <span class="mi" style="color: #099;">96</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cm"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="234" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
234
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC234" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomBk</span><span class="p">,</span> <span class="mi" style="color: #099;">97</span><span class="p">,</span> <span class="s" style="color: #d14;">"Bk"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">58</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="235" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
235
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC235" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCf</span><span class="p">,</span> <span class="mi" style="color: #099;">98</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cf"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">57</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="236" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
236
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC236" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomEs</span><span class="p">,</span> <span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="s" style="color: #d14;">"Es"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">56</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="237" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
237
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC237" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomFm</span><span class="p">,</span> <span class="mi" style="color: #099;">100</span><span class="p">,</span><span class="s" style="color: #d14;">"Fm"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="238" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
238
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC238" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomMd</span><span class="p">,</span> <span class="mi" style="color: #099;">101</span><span class="p">,</span><span class="s" style="color: #d14;">"Md"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="239" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
239
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC239" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNo</span><span class="p">,</span> <span class="mi" style="color: #099;">102</span><span class="p">,</span><span class="s" style="color: #d14;">"No"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num old old_line" data-linenumber="240" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
240
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<td class="diff-line-num new_line old" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC240" class="line" lang="c"><span class="idiff left right"> </span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
208
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<pre style="margin: 0;">+<span id="LC208" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNb</span><span class="p">,</span> <span class="mi" style="color: #099;">41</span><span class="p">,</span> <span class="s" style="color: #d14;">"Nb"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">86</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="209" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
209
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC209" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTc</span><span class="p">,</span> <span class="mi" style="color: #099;">43</span><span class="p">,</span> <span class="s" style="color: #d14;">"Tc"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">71</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">25</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="210" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
210
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<pre style="margin: 0;">+<span id="LC210" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRu</span><span class="p">,</span> <span class="mi" style="color: #099;">44</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ru"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">82</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">82</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">82</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">36</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="211" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
211
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<pre style="margin: 0;">+<span id="LC211" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRh</span><span class="p">,</span> <span class="mi" style="color: #099;">45</span><span class="p">,</span> <span class="s" style="color: #d14;">"Rh"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">76</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">76</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">76</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="212" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
212
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<pre style="margin: 0;">+<span id="LC212" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPd</span><span class="p">,</span> <span class="mi" style="color: #099;">46</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pd"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">05</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">59</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="213" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
213
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<pre style="margin: 0;">+<span id="LC213" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPr</span><span class="p">,</span> <span class="mi" style="color: #099;">59</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pr"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">11</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">11</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">11</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">65</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="214" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
214
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<pre style="margin: 0;">+<span id="LC214" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNd</span><span class="p">,</span> <span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="s" style="color: #d14;">"Nd"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">10</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">64</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="215" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
215
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<pre style="margin: 0;">+<span id="LC215" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPm</span><span class="p">,</span> <span class="mi" style="color: #099;">61</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pm"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">15</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">15</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">15</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">89</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="216" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
216
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<pre style="margin: 0;">+<span id="LC216" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomEu</span><span class="p">,</span> <span class="mi" style="color: #099;">63</span><span class="p">,</span> <span class="s" style="color: #d14;">"Eu"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">31</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">85</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="217" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
217
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<pre style="margin: 0;">+<span id="LC217" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTb</span><span class="p">,</span> <span class="mi" style="color: #099;">65</span><span class="p">,</span> <span class="s" style="color: #d14;">"Tb"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">05</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">59</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="218" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
218
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<pre style="margin: 0;">+<span id="LC218" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomDy</span><span class="p">,</span> <span class="mi" style="color: #099;">66</span><span class="p">,</span> <span class="s" style="color: #d14;">"Dy"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">05</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">05</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">59</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="219" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
219
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<pre style="margin: 0;">+<span id="LC219" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHo</span><span class="p">,</span> <span class="mi" style="color: #099;">67</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ho"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">04</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">04</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">04</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">58</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="220" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
220
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<pre style="margin: 0;">+<span id="LC220" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomEr</span><span class="p">,</span> <span class="mi" style="color: #099;">68</span><span class="p">,</span> <span class="s" style="color: #d14;">"Er"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">03</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">03</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">57</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="221" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
221
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<pre style="margin: 0;">+<span id="LC221" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTm</span><span class="p">,</span> <span class="mi" style="color: #099;">69</span><span class="p">,</span> <span class="s" style="color: #d14;">"Tm"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">02</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">02</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">02</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">56</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="222" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
222
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<pre style="margin: 0;">+<span id="LC222" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomLu</span><span class="p">,</span> <span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="s" style="color: #d14;">"Lu"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">02</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">02</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">02</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">56</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="223" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
223
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<pre style="margin: 0;">+<span id="LC223" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomHf</span><span class="p">,</span> <span class="mi" style="color: #099;">72</span><span class="p">,</span> <span class="s" style="color: #d14;">"Hf"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">85</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">85</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">85</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">46</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="224" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
224
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<pre style="margin: 0;">+<span id="LC224" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomTa</span><span class="p">,</span> <span class="mi" style="color: #099;">73</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ta"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">86</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">40</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="225" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
225
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<pre style="margin: 0;">+<span id="LC225" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRe</span><span class="p">,</span> <span class="mi" style="color: #099;">75</span><span class="p">,</span> <span class="s" style="color: #d14;">"Re"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">77</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">31</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="226" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
226
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<pre style="margin: 0;">+<span id="LC226" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomOs</span><span class="p">,</span> <span class="mi" style="color: #099;">76</span><span class="p">,</span> <span class="s" style="color: #d14;">"Os"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">78</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">78</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">78</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">32</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="227" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
227
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<pre style="margin: 0;">+<span id="LC227" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomIr</span><span class="p">,</span> <span class="mi" style="color: #099;">77</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ir"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">80</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">80</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">34</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="228" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
228
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<pre style="margin: 0;">+<span id="LC228" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomBi</span><span class="p">,</span> <span class="mi" style="color: #099;">83</span><span class="p">,</span> <span class="s" style="color: #d14;">"Bi"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">17</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">17</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">71</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="229" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
229
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<pre style="margin: 0;">+<span id="LC229" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPo</span><span class="p">,</span> <span class="mi" style="color: #099;">84</span><span class="p">,</span> <span class="s" style="color: #d14;">"Po"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">99</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">53</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="230" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
230
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<pre style="margin: 0;">+<span id="LC230" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAt</span><span class="p">,</span> <span class="mi" style="color: #099;">85</span><span class="p">,</span> <span class="s" style="color: #d14;">"At"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">91</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">91</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">91</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">45</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="231" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
231
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<pre style="margin: 0;">+<span id="LC231" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomRn</span><span class="p">,</span> <span class="mi" style="color: #099;">86</span><span class="p">,</span> <span class="s" style="color: #d14;">"Rn"</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mi" style="color: #099;">50</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">2</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">50</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">25</span><span class="p">,</span> <span class="s" style="color: #d14;">"pinktint"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="232" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
232
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<pre style="margin: 0;">+<span id="LC232" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAc</span><span class="p">,</span> <span class="mi" style="color: #099;">89</span><span class="p">,</span> <span class="s" style="color: #d14;">"Ac"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">30</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">1</span></span><span class="p"><span class="idiff">.</span></span><span class="mi" style="color: #099;"><span class="idiff">30</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="mi" style="color: #099;">2</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="233" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
233
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<pre style="margin: 0;">+<span id="LC233" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPa</span><span class="p">,</span> <span class="mi" style="color: #099;">91</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pa"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;">10</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mi" style="color: #099;"><span class="idiff left">10</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">85</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="234" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
234
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<pre style="margin: 0;">+<span id="LC234" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNp</span><span class="p">,</span> <span class="mi" style="color: #099;">93</span><span class="p">,</span> <span class="s" style="color: #d14;">"Np"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">72</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="235" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
235
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<pre style="margin: 0;">+<span id="LC235" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomPu</span><span class="p">,</span> <span class="mi" style="color: #099;">94</span><span class="p">,</span> <span class="s" style="color: #d14;">"Pu"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">67</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="236" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
236
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<pre style="margin: 0;">+<span id="LC236" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomAm</span><span class="p">,</span> <span class="mi" style="color: #099;">95</span><span class="p">,</span> <span class="s" style="color: #d14;">"Am"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">63</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="237" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
237
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<pre style="margin: 0;">+<span id="LC237" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCm</span><span class="p">,</span> <span class="mi" style="color: #099;">96</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cm"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="238" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
238
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<pre style="margin: 0;">+<span id="LC238" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomBk</span><span class="p">,</span> <span class="mi" style="color: #099;">97</span><span class="p">,</span> <span class="s" style="color: #d14;">"Bk"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">58</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="239" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
239
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<pre style="margin: 0;">+<span id="LC239" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomCf</span><span class="p">,</span> <span class="mi" style="color: #099;">98</span><span class="p">,</span> <span class="s" style="color: #d14;">"Cf"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">57</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="240" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
240
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<pre style="margin: 0;">+<span id="LC240" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomEs</span><span class="p">,</span> <span class="mi" style="color: #099;">99</span><span class="p">,</span> <span class="s" style="color: #d14;">"Es"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">56</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
241
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<pre style="margin: 0;">+<span id="LC241" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomFm</span><span class="p">,</span> <span class="mi" style="color: #099;">100</span><span class="p">,</span><span class="s" style="color: #d14;">"Fm"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="242" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
242
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<pre style="margin: 0;">+<span id="LC242" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomMd</span><span class="p">,</span> <span class="mi" style="color: #099;">101</span><span class="p">,</span><span class="s" style="color: #d14;">"Md"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="243" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
243
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<pre style="margin: 0;">+<span id="LC243" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">atomNo</span><span class="p">,</span> <span class="mi" style="color: #099;">102</span><span class="p">,</span><span class="s" style="color: #d14;">"No"</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">1</span><span class="p">.</span><span class="mo" style="color: #099;"><span class="idiff left">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">.</span></span><span class="mi" style="color: #099;">55</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="n" style="color: #333;">METALIC_ATOM_FLAG</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="244" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
244
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<pre style="margin: 0;">+<span id="LC244" class="line" lang="c"></span>
</pre>
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<td class="diff-line-num old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
241
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<pre style="margin: 0;"> <span id="LC245" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/* base identifiers are used in color hack (see note in enum above) */</span></span>
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<pre style="margin: 0;">-<span id="LC242" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">baseA</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"a"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"pink"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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243
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<pre style="margin: 0;">-<span id="LC243" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">baseC</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"c"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"yellow"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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244
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<pre style="margin: 0;">-<span id="LC244" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">baseTU</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"t/u"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"sky"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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245
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<td class="diff-line-num new_line old" data-linenumber="246" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC245" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">baseG</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"g"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"sea"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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246
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<pre style="margin: 0;">-<span id="LC246" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">baseOther</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span><span class="s" style="color: #d14;">"other na"</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"white"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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247
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<pre style="margin: 0;">-<span id="LC247" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">nonBase</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"nonbase"</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">}</span></span>
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246
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<pre style="margin: 0;">+<span id="LC246" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">baseA</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"a"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mo" style="color: #099;"><span class="idiff">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="s" style="color: #d14;">"pink"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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247
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<pre style="margin: 0;">+<span id="LC247" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">baseC</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"c"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mo" style="color: #099;"><span class="idiff">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="s" style="color: #d14;">"yellow"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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248
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<pre style="margin: 0;">+<span id="LC248" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">baseTU</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"t/u"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mo" style="color: #099;"><span class="idiff">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="s" style="color: #d14;">"sky"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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<td class="diff-line-num new new_line" data-linenumber="249" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
249
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<pre style="margin: 0;">+<span id="LC249" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">baseG</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"g"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mo" style="color: #099;"><span class="idiff">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="s" style="color: #d14;">"sea"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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250
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<pre style="margin: 0;">+<span id="LC250" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">baseOther</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span><span class="s" style="color: #d14;">"other na"</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mo" style="color: #099;"><span class="idiff">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="s" style="color: #d14;">"white"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">},</span></span>
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251
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<pre style="margin: 0;">+<span id="LC251" class="line" lang="c"> <span class="p">{</span><span class="n" style="color: #333;">nonBase</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="s" style="color: #d14;">"nonbase"</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mo" style="color: #099;">00</span><span class="p">,</span> <span class="mi" style="color: #099;"><span class="idiff left">0</span></span><span class="p"><span class="idiff">.</span></span><span class="mo" style="color: #099;"><span class="idiff">00</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="s" style="color: #d14;">"grey"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">}</span></span>
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248
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252
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<pre style="margin: 0;"> <span id="LC252" class="line" lang="c"><span class="p">};</span></span>
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249
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253
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<pre style="margin: 0;"> <span id="LC253" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#endif</span></span>
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250
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254
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<pre style="margin: 0;"> <span id="LC254" class="line" lang="c"></span>
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<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#391bff17da0e929ff05444b2564e7aceb86f2a2f"><strong>command_line/probe.launch</strong></a>
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1
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<pre style="margin: 0;"> <span id="LC1" class="line" lang="plaintext"># LIBTBX_SET_DISPATCHER_NAME phenix.probe</span>
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2
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<pre style="margin: 0;">+<span id="LC2" class="line" lang="plaintext"># LIBTBX_SET_DISPATCHER_NAME molprobity.probe</span>
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2
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3
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<pre style="margin: 0;"> <span id="LC3" class="line" lang="plaintext"># LIBTBX_LAUNCH_EXE</span></pre>
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<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#0f505317ed7786032982d9544cd8be1e8ef4b966"><strong>parse.c</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -296,7 +296,10 @@ pattern* idItem() {</td>
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296
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296
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<pre style="margin: 0;"> <span id="LC296" class="line" lang="c"> <span class="k" style="font-weight: 600;">else</span> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">strcmp</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span> <span class="s" style="color: #d14;">"METAL"</span><span class="p">)</span> <span class="o" style="font-weight: 600;">==</span> <span class="mi" style="color: #099;">0</span><span class="p">)</span> <span class="p">{</span></span>
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297
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297
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<pre style="margin: 0;"> <span id="LC297" class="line" lang="c"> <span class="n" style="color: #333;">type</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">PROP_NODE</span><span class="p">;</span> <span class="n" style="color: #333;">val</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">METAL_PROP</span><span class="p">;</span></span>
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298
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298
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<pre style="margin: 0;"> <span id="LC298" class="line" lang="c"> <span class="p">}</span></span>
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299
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<pre style="margin: 0;">-<span id="LC299" class="line" lang="c"> <span class="k" style="font-weight: 600;">else</span> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">strcmp</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span> <span class="s" style="color: #d14;">"METHYL"</span><span class="p">)</span> <span class="o" style="font-weight: 600;">==</span> <span class="mi" style="color: #099;">0</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;">+<span id="LC299" class="line" lang="c"> <span class="k" style="font-weight: 600;">else</span> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">strcmp</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span> <span class="s" style="color: #d14;">"METHYLENE"</span><span class="p">)</span> <span class="o" style="font-weight: 600;">==</span> <span class="mi" style="color: #099;">0</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;">+<span id="LC300" class="line" lang="c"> <span class="n" style="color: #333;">type</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">PROP_NODE</span><span class="p">;</span> <span class="n" style="color: #333;">val</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">METHYLENE_PROP</span><span class="p">;</span></span>
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301
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<pre style="margin: 0;">+<span id="LC301" class="line" lang="c"> <span class="p">}</span><span class="cm" style="color: #998; font-style: italic;">/*longer name first*/</span></span>
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302
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<pre style="margin: 0;">+<span id="LC302" class="line" lang="c"> <span class="k" style="font-weight: 600;">else</span> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">strcmp</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span> <span class="s" style="color: #d14;">"METHYL"</span><span class="p">)</span> <span class="o" style="font-weight: 600;">==</span> <span class="mi" style="color: #099;">0</span><span class="p">)</span> <span class="p">{</span></span>
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300
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303
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<pre style="margin: 0;"> <span id="LC303" class="line" lang="c"> <span class="n" style="color: #333;">type</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">PROP_NODE</span><span class="p">;</span> <span class="n" style="color: #333;">val</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">METHYL_PROP</span><span class="p">;</span></span>
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301
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304
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<pre style="margin: 0;"> <span id="LC304" class="line" lang="c"> <span class="p">}</span></span>
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302
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305
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<pre style="margin: 0;"> <span id="LC305" class="line" lang="c"> <span class="k" style="font-weight: 600;">else</span> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">strcmp</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span> <span class="s" style="color: #d14;">"DONOR"</span><span class="p">)</span> <span class="o" style="font-weight: 600;">==</span> <span class="mi" style="color: #099;">0</span><span class="p">)</span> <span class="p">{</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="851" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="854" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -851,6 +854,7 @@ void recPrint(FILE *outf, pattern *pat) {</td>
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851
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854
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<pre style="margin: 0;"> <span id="LC854" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">DNA_PROP</span><span class="p">:</span> <span class="n" style="color: #333;">fprintf</span><span class="p">(</span><span class="n" style="color: #333;">outf</span><span class="p">,</span><span class="s" style="color: #d14;">"dna/rna"</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<td class="diff-line-num old_line" data-linenumber="852" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
852
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<td class="diff-line-num new_line" data-linenumber="855" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
855
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<pre style="margin: 0;"> <span id="LC855" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">METAL_PROP</span><span class="p">:</span> <span class="n" style="color: #333;">fprintf</span><span class="p">(</span><span class="n" style="color: #333;">outf</span><span class="p">,</span><span class="s" style="color: #d14;">"metal"</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC856" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">METHYL_PROP</span><span class="p">:</span> <span class="n" style="color: #333;">fprintf</span><span class="p">(</span><span class="n" style="color: #333;">outf</span><span class="p">,</span><span class="s" style="color: #d14;">"methyl"</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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857
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<pre style="margin: 0;">+<span id="LC857" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">METHYLENE_PROP</span><span class="p">:</span> <span class="n" style="color: #333;">fprintf</span><span class="p">(</span><span class="n" style="color: #333;">outf</span><span class="p">,</span><span class="s" style="color: #d14;">"methylene"</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/*20111210dcr*/</span></span>
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854
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858
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<pre style="margin: 0;"> <span id="LC858" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">DONOR_PROP</span><span class="p">:</span> <span class="n" style="color: #333;">fprintf</span><span class="p">(</span><span class="n" style="color: #333;">outf</span><span class="p">,</span><span class="s" style="color: #d14;">"donor"</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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855
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859
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<pre style="margin: 0;"> <span id="LC859" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">ACCEPTOR_PROP</span><span class="p">:</span> <span class="n" style="color: #333;">fprintf</span><span class="p">(</span><span class="n" style="color: #333;">outf</span><span class="p">,</span><span class="s" style="color: #d14;">"acceptor"</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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856
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860
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<pre style="margin: 0;"> <span id="LC860" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">RHPHOBIC_PROP</span><span class="p">:</span></span>
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<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#784880a14b4bf7ac92035ca20cc8c310fff48b60"><strong>parse.h</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -84,7 +84,7 @@</td>
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<pre style="margin: 0;"> <span id="LC84" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define CHECK_ENDS_PROP (1 << 27)</span></span>
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<pre style="margin: 0;"> <span id="LC85" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define AMBIGWATER_PROP (1 << 28)</span></span>
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<pre style="margin: 0;"> <span id="LC86" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define ION_PROP (1 << 29) </span><span class="cm" style="color: #998; font-style: italic;">/*re atomprops.h IONIC_ATOM_FLAG dcr041007*/</span></span>
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<pre style="margin: 0;">-<span id="LC87" class="line" lang="c"></span>
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<pre style="margin: 0;">+<span id="LC87" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define METHYLENE_PROP (1 << 30) </span><span class="cm" style="color: #998; font-style: italic;">/*re atomprops.h dcr20111210 */</span></span>
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<pre style="margin: 0;"> <span id="LC88" class="line" lang="c"><span class="k" style="font-weight: 600;">typedef</span> <span class="k" style="font-weight: 600;">struct</span> <span class="n" style="color: #333;">patternType</span> <span class="p">{</span></span>
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<pre style="margin: 0;"> <span id="LC89" class="line" lang="c"> <span class="k" style="font-weight: 600;">struct</span> <span class="n" style="color: #333;">patternType</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">lhs</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* link to sub-pattern */</span></span>
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90
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<pre style="margin: 0;"> <span id="LC90" class="line" lang="c"> <span class="k" style="font-weight: 600;">struct</span> <span class="n" style="color: #333;">patternType</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">rhs</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* ditto */</span></span>
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<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#88983560358e4b68192cf98b467d75b80c156b22"><strong>probe.c</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -28,7 +28,11 @@</td>
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28
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<pre style="margin: 0;"> <span id="LC28" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#include "autobondrot.h"</span></span>
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<pre style="margin: 0;"> <span id="LC29" class="line" lang="c"></span>
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30
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<pre style="margin: 0;"> <span id="LC30" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* number of dot categories */</span></span>
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31
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<pre style="margin: 0;">-<span id="LC31" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define NODEWIDTH 5</span></span>
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<pre style="margin: 0;">+<span id="LC31" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*0 wide contact,1 close contact,2 small overlap,3 bad overlap,4 H-bonds - original, changed by SJ see below*/</span></span>
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<pre style="margin: 0;">+<span id="LC32" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*0 wide contact,1 close contact,2 weak H bonds, 3 small overlap,4 bad overlap (0.4-0.5),5 worse overlap (>= 0.5), 6 H-bonds*/</span> <span class="cm" style="color: #998; font-style: italic;">/*04/08/2015 SJ moved weak H bonds catergory with the contacts, and separated bad overlap into bad and worse*/</span></span>
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<pre style="margin: 0;">+<span id="LC33" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*#define NODEWIDTH 6*/</span> <span class="cm" style="color: #998; font-style: italic;">/*20111215dcr change 5 to 6 for optional weak H bonds*/</span></span>
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<pre style="margin: 0;">+<span id="LC34" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define NODEWIDTH 7 </span><span class="cm" style="color: #998; font-style: italic;">/*04/08/2015 SJ adding category for worse overlap*/</span></span>
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<pre style="margin: 0;">+<span id="LC35" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* the new numbers are: 0 wide contact, 1 close contact, 2 weak H-bond, 3 small overlap, 4 bad overlap, 5 worse overlap, 6 H-bonds - weak H bonds and worse overlaps only separated when LweakHbonds and LworseOverlaps is true. This is false by default*/</span></span>
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<pre style="margin: 0;"> <span id="LC36" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC37" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* selection identifiers */</span></span>
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<pre style="margin: 0;"> <span id="LC38" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#define SET1 1</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -49,14 +53,16 @@</td>
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<pre style="margin: 0;"> <span id="LC53" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC54" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* before output, dots are stored in dotNodes */</span></span>
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<pre style="margin: 0;"> <span id="LC55" class="line" lang="c"><span class="k" style="font-weight: 600;">typedef</span> <span class="k" style="font-weight: 600;">struct</span> <span class="n" style="color: #333;">dotNode_t</span> <span class="p">{</span></span>
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<pre style="margin: 0;">-<span id="LC52" class="line" lang="c"> <span class="k" style="font-weight: 600;">struct</span> <span class="n" style="color: #333;">dotNode_t</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">next</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* link to next dot */</span></span>
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<pre style="margin: 0;">-<span id="LC53" class="line" lang="c"> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* dot's owner */</span></span>
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<pre style="margin: 0;">-<span id="LC54" class="line" lang="c"> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">t</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* dot's cause */</span></span>
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<pre style="margin: 0;">-<span id="LC55" class="line" lang="c"> <span class="n" style="color: #333;">point3d</span> <span class="n" style="color: #333;">loc</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* dot position */</span></span>
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<pre style="margin: 0;">-<span id="LC56" class="line" lang="c"> <span class="n" style="color: #333;">point3d</span> <span class="n" style="color: #333;">spike</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* end of spike */</span></span>
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<pre style="margin: 0;">-<span id="LC57" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">type</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* -1 bump, 0 touch, +1 H bond */</span></span>
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<pre style="margin: 0;">-<span id="LC58" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">gap</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* vdw-vdw distance */</span></span>
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<pre style="margin: 0;">-<span id="LC59" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">ptmaster</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* point master, kinemage output, (M for mc) dcr041009*/</span></span>
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<pre style="margin: 0;">+<span id="LC56" class="line" lang="c"> <span class="k" style="font-weight: 600;">struct</span> <span class="n" style="color: #333;">dotNode_t</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">next</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* link to next dot */</span></span>
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<pre style="margin: 0;">+<span id="LC57" class="line" lang="c"> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* dot's owner */</span></span>
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<pre style="margin: 0;">+<span id="LC58" class="line" lang="c"> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">t</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* dot's cause */</span></span>
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<pre style="margin: 0;">+<span id="LC59" class="line" lang="c"> <span class="n" style="color: #333;">point3d</span> <span class="n" style="color: #333;">loc</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* dot position */</span></span>
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<pre style="margin: 0;">+<span id="LC60" class="line" lang="c"> <span class="n" style="color: #333;">point3d</span> <span class="n" style="color: #333;">spike</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* end of spike */</span></span>
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61
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<pre style="margin: 0;">+<span id="LC61" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">type</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* -1 bump, 0 touch, +1 H bond */</span></span>
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62
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<pre style="margin: 0;">+<span id="LC62" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">gap</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* vdw-vdw distance */</span></span>
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63
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<pre style="margin: 0;">+<span id="LC63" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">ptmaster</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* point master, kinemage output, (M for mc) dcr041009*/</span></span>
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64
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<pre style="margin: 0;">+<span id="LC64" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">dotCount</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/*added by SJ -10/07/2011 for keeping count of number of dots in the interaction, used only in writeRaw and Condense functions*/</span></span>
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65
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<pre style="margin: 0;">+<span id="LC65" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">angle</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/*dcr20120120 angle: dot's: parent, self, cause, esp for H */</span></span>
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60
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66
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<pre style="margin: 0;"> <span id="LC66" class="line" lang="c"><span class="p">}</span> <span class="n" style="color: #333;">dotNode</span><span class="p">;</span></span>
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61
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67
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<pre style="margin: 0;"> <span id="LC67" class="line" lang="c"></span>
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62
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68
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<pre style="margin: 0;"> <span id="LC68" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* data structure used to determine if N and O are at chain ends */</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="107" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="113" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -107,24 +113,24 @@ void doCommand(FILE *outf, int method,</td>
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107
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113
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<pre style="margin: 0;"> <span id="LC113" class="line" lang="c"> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">allMainAtoms</span><span class="p">,</span> <span class="n" style="color: #333;">atomBins</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">abins</span><span class="p">,</span></span>
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108
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114
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<pre style="margin: 0;"> <span id="LC114" class="line" lang="c"> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">allMovingAtoms</span><span class="p">,</span> <span class="n" style="color: #333;">atomBins</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">bbins</span><span class="p">,</span></span>
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109
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115
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<pre style="margin: 0;"> <span id="LC115" class="line" lang="c"> <span class="n" style="color: #333;">pointSet</span> <span class="n" style="color: #333;">dots</span><span class="p">[],</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">probeRad</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">density</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">spikelen</span><span class="p">,</span></span>
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110
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<pre style="margin: 0;">-<span id="LC110" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">countDots</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">rawOutput</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">rawname</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">double</span> <span class="n" style="color: #333;">scoreBias</span><span class="p">,</span></span>
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116
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<pre style="margin: 0;">+<span id="LC116" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">countDots</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">rawOutput</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;"><span class="idiff left">int</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">conFlag</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff right"> </span><span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">rawname</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">double</span> <span class="n" style="color: #333;">scoreBias</span><span class="p">,</span></span>
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111
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117
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<pre style="margin: 0;"> <span id="LC117" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">drawSpike</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">sayGroup</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">groupLabel</span><span class="p">,</span></span>
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112
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<pre style="margin: 0;">-<span id="LC112" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">argc</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">**</span><span class="n" style="color: #333;">argv</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">message</span><span class="p">[]);</span></span>
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118
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<pre style="margin: 0;">+<span id="LC118" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">argc</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">**</span><span class="n" style="color: #333;">argv</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">message</span><span class="p">[]);</span><span class="c1" style="color: #998; font-style: italic;"><span class="idiff left right">//conFlag added by SJ 10/07/2011</span></span></span>
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113
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<pre style="margin: 0;"> <span id="LC119" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">descrCommand</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">FILE</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">fp</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">hdr1</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">hdr2</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">argc</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">**</span><span class="n" style="color: #333;">argv</span><span class="p">);</span></span>
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<pre style="margin: 0;"> <span id="LC120" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">loadDotSpheres</span><span class="p">(</span><span class="n" style="color: #333;">pointSet</span> <span class="n" style="color: #333;">dots</span><span class="p">[],</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">density</span><span class="p">);</span></span>
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115
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<pre style="margin: 0;"> <span id="LC121" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">unloadDotSpheres</span><span class="p">(</span><span class="n" style="color: #333;">pointSet</span> <span class="n" style="color: #333;">dots</span><span class="p">[]);</span></span>
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116
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122
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<pre style="margin: 0;"> <span id="LC122" class="line" lang="c"><span class="n" style="color: #333;">atom</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">processCommandline</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">argc</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">**</span><span class="n" style="color: #333;">argv</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">method</span><span class="p">,</span> <span class="n" style="color: #333;">region</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">bboxA</span><span class="p">,</span></span>
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117
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<pre style="margin: 0;">-<span id="LC117" class="line" lang="c"><span class="idiff left right"> </span><span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">density</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">probeRad</span><span class="p">,</span></span>
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118
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<pre style="margin: 0;">-<span id="LC118" class="line" lang="c"><span class="idiff left right"> </span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">drawSpike</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">spikelen</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">countDots</span><span class="p">,</span></span>
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119
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<pre style="margin: 0;">-<span id="LC119" class="line" lang="c"><span class="idiff left right"> </span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">keepUnselected</span><span class="p">,</span></span>
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120
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<pre style="margin: 0;">-<span id="LC120" class="line" lang="c"><span class="idiff left"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">char</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">**</span></span><span class="n" style="color: #333;"><span class="idiff">srcArg</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">char</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">**</span></span><span class="n" style="color: #333;"><span class="idiff right">targ</span>Arg</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">**</span><span class="n" style="color: #333;">ignoreArg</span><span class="p">,</span></span>
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121
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<pre style="margin: 0;">-<span id="LC121" class="line" lang="c"> <span class="idiff left"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">char</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">**</span></span><span class="n" style="color: #333;"><span class="idiff">groupLabel</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">int</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="n" style="color: #333;"><span class="idiff right">rawOutput</span></span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">sayGroup</span><span class="p">,</span></span>
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122
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<pre style="margin: 0;">-<span id="LC122" class="line" lang="c"><span class="idiff left right"> </span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">addKinToFile</span><span class="p">,</span> <span class="n" style="color: #333;">movingAtomBuildInfo</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">mabip</span><span class="p">,</span></span>
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123
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<pre style="margin: 0;">-<span id="LC123" class="line" lang="c"><span class="idiff left"> </span><span class="n" style="color: #333;"><span class="idiff">residue</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">**</span></span><span class="n" style="color: #333;"><span class="idiff">reslstptr</span></span><span class="p"><span class="idiff right">);</span></span></span>
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123
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<pre style="margin: 0;">+<span id="LC123" class="line" lang="c"><span class="idiff left right"> </span><span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">density</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">probeRad</span><span class="p">,</span></span>
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<td class="diff-line-num new new_line" data-linenumber="124" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
124
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<pre style="margin: 0;">+<span id="LC124" class="line" lang="c"><span class="idiff left right"> </span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">drawSpike</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">spikelen</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">countDots</span><span class="p">,</span></span>
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125
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<pre style="margin: 0;">+<span id="LC125" class="line" lang="c"><span class="idiff left right"> </span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">keepUnselected</span><span class="p">,</span></span>
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<pre style="margin: 0;">+<span id="LC126" class="line" lang="c"><span class="idiff left"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">char</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">**</span></span><span class="n" style="color: #333;"><span class="idiff">srcArg</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">char</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">**</span></span><span class="n" style="color: #333;"><span class="idiff">targArg</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">char</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">**</span></span><span class="n" style="color: #333;"><span class="idiff right">extra</span>Arg</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">**</span><span class="n" style="color: #333;">ignoreArg</span><span class="p">,</span></span>
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<pre style="margin: 0;">+<span id="LC127" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;"><span class="idiff left">char</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">**</span></span><span class="n" style="color: #333;"><span class="idiff">groupLabel</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">int</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="n" style="color: #333;"><span class="idiff">rawOutput</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">int</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff right">conFlag</span></span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">sayGroup</span><span class="p">,</span></span>
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128
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<pre style="margin: 0;">+<span id="LC128" class="line" lang="c"><span class="idiff left right"> </span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">addKinToFile</span><span class="p">,</span> <span class="n" style="color: #333;">movingAtomBuildInfo</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">mabip</span><span class="p">,</span></span>
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129
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<pre style="margin: 0;">+<span id="LC129" class="line" lang="c"><span class="idiff left"> </span><span class="n" style="color: #333;"><span class="idiff">residue</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">**</span></span><span class="n" style="color: #333;"><span class="idiff">reslstptr</span></span><span class="p"><span class="idiff">);</span></span><span class="c1" style="color: #998; font-style: italic;"><span class="idiff right">//conFlag added by SJ - 01/07/2011</span></span></span>
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124
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130
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<pre style="margin: 0;"> <span id="LC130" class="line" lang="c"><span class="n" style="color: #333;">atom</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">loadAtoms</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">FILE</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">fp</span><span class="p">,</span> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">atomlist</span><span class="p">,</span> <span class="n" style="color: #333;">region</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">boundingBox</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">file</span><span class="p">,</span></span>
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125
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<pre style="margin: 0;">-<span id="LC125" class="line" lang="c"><span class="idiff left right"> </span> <span class="n" style="color: #333;">residue</span> <span class="o" style="font-weight: 600;">**</span><span class="n" style="color: #333;">resDataLst</span><span class="p">);</span></span>
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131
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<pre style="margin: 0;">+<span id="LC131" class="line" lang="c"><span class="idiff left right"> </span> <span class="n" style="color: #333;">residue</span> <span class="o" style="font-weight: 600;">**</span><span class="n" style="color: #333;">resDataLst</span><span class="p">);</span></span>
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126
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132
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<pre style="margin: 0;"> <span id="LC132" class="line" lang="c"><span class="n" style="color: #333;">atomBins</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">binAtoms</span><span class="p">(</span><span class="n" style="color: #333;">atom</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">allAtoms</span><span class="p">,</span> <span class="n" style="color: #333;">region</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">boundingBox</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">serialNum</span><span class="p">,</span></span>
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127
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<pre style="margin: 0;">-<span id="LC127" class="line" lang="c"><span class="idiff left right"> </span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">probeRad</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">keepUnselected</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">selflags</span><span class="p">);</span></span>
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133
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<pre style="margin: 0;">+<span id="LC133" class="line" lang="c"><span class="idiff left right"> </span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">probeRad</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">keepUnselected</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">selflags</span><span class="p">);</span></span>
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128
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134
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<pre style="margin: 0;"> <span id="LC134" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">getRadius</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">at</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">useCOScale</span><span class="p">);</span></span>
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129
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135
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<pre style="margin: 0;"> <span id="LC135" class="line" lang="c"><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">newAtom</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">rec</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">file</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">model</span><span class="p">,</span> <span class="n" style="color: #333;">residue</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">resDataBlk</span><span class="p">);</span></span>
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130
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136
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<pre style="margin: 0;"> <span id="LC136" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">atomsClose</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">,</span> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">b</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">probeRad</span><span class="p">);</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="135" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -135,9 +141,13 @@ void selectSource(atom *allAtoms, pattern *sp, int srcFlag,</td>
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135
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<td class="diff-line-num new_line" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
141
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<pre style="margin: 0;"> <span id="LC141" class="line" lang="c"><span class="n" style="color: #333;">atom</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">findTouchingAtoms</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">src</span><span class="p">,</span> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">head</span><span class="p">,</span> <span class="n" style="color: #333;">atomBins</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">bins</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">probeRad</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">flag</span><span class="p">,</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ok</span><span class="p">);</span></span>
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136
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142
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<pre style="margin: 0;"> <span id="LC142" class="line" lang="c"></span>
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137
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143
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<pre style="margin: 0;"> <span id="LC143" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">saveDot</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">src</span><span class="p">,</span> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">targ</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">type</span><span class="p">,</span> <span class="n" style="color: #333;">point3d</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">loc</span><span class="p">,</span> <span class="n" style="color: #333;">point3d</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">spike</span><span class="p">,</span></span>
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138
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<pre style="margin: 0;">-<span id="LC138" class="line" lang="c"> <span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">],</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">ovrlaptype</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">mingap</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">ptmaster</span><span class="p"><span class="idiff left">);</span></span><span class="cm" style="color: #998; font-style: italic;"><span class="idiff right">/*dcr041009</span>*/</span></span>
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139
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<pre style="margin: 0;">-<span id="LC139" class="line" lang="c"><span class="n" style="color: #333;"><span class="idiff left">dotNode</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">newDot</span></span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff">atom</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="n" style="color: #333;"><span class="idiff">src</span></span><span class="p"><span class="idiff">,</span></span><span class="n" style="color: #333;"><span class="idiff">atom</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="n" style="color: #333;"><span class="idiff">targ</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">point3d</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="n" style="color: #333;"><span class="idiff">loc</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">point3d</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="n" style="color: #333;"><span class="idiff">spike</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">int</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">ovrlaptype</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">float</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">gap</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">char</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">ptmaster</span></span><span class="p"><span class="idiff">);</span></span><span class="cm" style="color: #998; font-style: italic;"><span class="idiff right">/*dcr041009</span>*/</span></span>
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<td class="diff-line-num new new_line" data-linenumber="144" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
144
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<pre style="margin: 0;">+<span id="LC144" class="line" lang="c"> <span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">],</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">ovrlaptype</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">mingap</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">ptmaster</span><span class="p"><span class="idiff left">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">float</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">XHTangle</span></span><span class="p"><span class="idiff">);</span></span><span class="cm" style="color: #998; font-style: italic;"><span class="idiff right">/*dcr041009,XHTangle dcr20120120 </span>*/</span></span>
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<td class="diff-line-num new new_line" data-linenumber="145" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
145
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<pre style="margin: 0;">+<span id="LC145" class="line" lang="c"><span class="idiff left"> </span><span class="n" style="color: #333;"><span class="idiff">dotNode</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">newDot</span></span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff">atom</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="n" style="color: #333;"><span class="idiff">src</span></span><span class="p"><span class="idiff">,</span></span><span class="n" style="color: #333;"><span class="idiff">atom</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="n" style="color: #333;"><span class="idiff">targ</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">point3d</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="n" style="color: #333;"><span class="idiff">loc</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">point3d</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="n" style="color: #333;"><span class="idiff">spike</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">int</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">ovrlaptype</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">float</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">gap</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">char</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">ptmaster</span></span><span class="p"><span class="idiff">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">float</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">angle</span></span><span class="p"><span class="idiff">);</span></span><span class="cm" style="color: #998; font-style: italic;"><span class="idiff">/*dcr041009*/</span></span><span class="idiff"> </span><span class="cm" style="color: #998; font-style: italic;"><span class="idiff right">/*XHTangle dcr20120120</span>*/</span></span>
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140
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146
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<pre style="margin: 0;"> <span id="LC146" class="line" lang="c"></span>
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<td class="diff-line-num new new_line" data-linenumber="147" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
147
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<pre style="margin: 0;">+<span id="LC147" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">examineOneDotEach</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">src</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">type</span><span class="p">,</span> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">scratch</span><span class="p">,</span></span>
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<td class="diff-line-num new new_line" data-linenumber="148" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
148
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<pre style="margin: 0;">+<span id="LC148" class="line" lang="c"> <span class="n" style="color: #333;">pointSet</span> <span class="n" style="color: #333;">dots</span><span class="p">[],</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">probeRad</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">spikelen</span><span class="p">,</span></span>
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149
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<pre style="margin: 0;">+<span id="LC149" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">objFlag</span><span class="p">,</span> <span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">],</span> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">allMainAtoms</span><span class="p">);</span></span>
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<td class="diff-line-num new new_line" data-linenumber="150" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
150
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<pre style="margin: 0;">+<span id="LC150" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*allMainAtoms20120120*/</span></span>
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141
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151
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<pre style="margin: 0;"> <span id="LC151" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">examineDots</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">src</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">type</span><span class="p">,</span> <span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">scratch</span><span class="p">,</span></span>
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142
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152
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<pre style="margin: 0;"> <span id="LC152" class="line" lang="c"> <span class="n" style="color: #333;">pointSet</span> <span class="n" style="color: #333;">dots</span><span class="p">[],</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">probeRad</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">spikelen</span><span class="p">,</span></span>
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143
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153
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<pre style="margin: 0;"> <span id="LC153" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">objFlag</span><span class="p">,</span> <span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">]);</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="159" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="169" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -159,16 +169,18 @@ void surfDots(atom *src, int type, atom *scratch,</td>
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159
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169
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<pre style="margin: 0;"> <span id="LC169" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">initResults</span><span class="p">(</span><span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">]);</span></span>
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160
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170
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<pre style="margin: 0;"> <span id="LC170" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">freeResults</span><span class="p">(</span><span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">]);</span></span>
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161
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<td class="diff-line-num new_line" data-linenumber="171" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
171
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<pre style="margin: 0;"> <span id="LC171" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">writeOutput</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">FILE</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">outf</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">groupname</span><span class="p">,</span> <span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">],</span></span>
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<pre style="margin: 0;">-<span id="LC162" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">drawSpike</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">method</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">extramastername</span><span class="p"><span class="idiff left">);</span></span><span class="idiff right"> </span></span>
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172
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<pre style="margin: 0;">+<span id="LC172" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">drawSpike</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">method</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">extramastername</span><span class="p"><span class="idiff left">,</span></span><span class="idiff"> </span><span class="kt" style="color: #458; font-weight: 600;"><span class="idiff">float</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">probeRad</span></span><span class="p"><span class="idiff right">);</span></span></span>
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163
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173
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<pre style="margin: 0;"> <span id="LC173" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*041020 method for better kinemage keywords*/</span></span>
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164
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174
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<pre style="margin: 0;"> <span id="LC174" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*060129 extra master name controls original vs fitted dots*/</span> </span>
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175
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<pre style="margin: 0;">+<span id="LC175" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*probeRad added 20111220dcr*/</span></span>
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165
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176
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<pre style="margin: 0;"> <span id="LC176" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">writeAltFmtO</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">FILE</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">outf</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">showBegin</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">showEnd</span><span class="p">,</span></span>
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166
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177
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<pre style="margin: 0;"> <span id="LC177" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">groupname</span><span class="p">,</span> <span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">],</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">drawSpike</span><span class="p">);</span></span>
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167
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178
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<pre style="margin: 0;"> <span id="LC178" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">writeAltFmtXV</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">FILE</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">outf</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">showBegin</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">showEnd</span><span class="p">,</span></span>
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168
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179
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<pre style="margin: 0;"> <span id="LC179" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">groupname</span><span class="p">,</span> <span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">],</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">drawSpike</span><span class="p">);</span></span>
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169
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180
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<pre style="margin: 0;"> <span id="LC180" class="line" lang="c"></span>
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170
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181
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<pre style="margin: 0;"> <span id="LC181" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">writeRaw</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">FILE</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">outf</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">groupname</span><span class="p">,</span> <span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">],</span></span>
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171
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<pre style="margin: 0;">-<span id="LC171" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">rp</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">s</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span><span class="p">);</span></span>
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182
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<pre style="margin: 0;">+<span id="LC182" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">rp</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">s</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span><span class="p">,</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">conFlag</span><span class="p">);</span> </span>
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<td class="diff-line-num new new_line" data-linenumber="183" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
183
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<pre style="margin: 0;">+<span id="LC183" class="line" lang="c"><span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">Condense</span><span class="p">(</span><span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">head</span><span class="p">,</span><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">conFlag</span><span class="p">);</span> <span class="c1" style="color: #998; font-style: italic;">//added 10/04/11 - SJ for condensing the rawOutput</span></span>
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172
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184
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<pre style="margin: 0;"> <span id="LC184" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">enumerate</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">FILE</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">outf</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">groupname</span><span class="p">,</span> <span class="n" style="color: #333;">dotNode</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">results</span><span class="p">[][</span><span class="n" style="color: #333;">NODEWIDTH</span><span class="p">],</span></span>
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173
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185
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<pre style="margin: 0;"> <span id="LC185" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="n" style="color: #333;">probeRad</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">method</span><span class="p">,</span></span>
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174
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<td class="diff-line-num new_line" data-linenumber="186" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
186
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<pre style="margin: 0;"> <span id="LC186" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">nsel</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">spike</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">outdots</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">numSkinDots</span><span class="p">,</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -121,41 +121,41 @@ int isModel(char *line) {</td>
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<pre style="margin: 0;"> <span id="LC121" class="line" lang="c"><span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC122" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC123" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="nf" style="color: #900; font-weight: 600;">parseModel</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;">-<span id="LC124" class="line" lang="c"><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC124" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC125" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">parseInteger</span><span class="p">(</span><span class="n" style="color: #333;">line</span><span class="p">,</span> <span class="mi" style="color: #099;">6</span><span class="p">,</span> <span class="mi" style="color: #099;">8</span><span class="p">);</span></span>
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<pre style="margin: 0;"> <span id="LC126" class="line" lang="c"><span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC127" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC128" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*</span></span>
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<pre style="margin: 0;"> <span id="LC129" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">int parseAtomNumber(char *line) {</span></span>
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<pre style="margin: 0;">-<span id="LC130" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"><span class="idiff left right"> </span></span></span>
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<pre style="margin: 0;">+<span id="LC130" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC131" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"> return parseInteger(line, 6, 5);</span></span>
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<pre style="margin: 0;"> <span id="LC132" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">}</span></span>
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<pre style="margin: 0;"> <span id="LC133" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC134" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">int parseResidueNumber(char *line) {</span></span>
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<pre style="margin: 0;">-<span id="LC135" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"><span class="idiff left right"> </span></span></span>
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<pre style="margin: 0;"> <span id="LC136" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"> return parseInteger(line, 22, 4);</span></span>
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<pre style="margin: 0;"> <span id="LC137" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">}</span></span>
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<pre style="margin: 0;"> <span id="LC138" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">*/</span></span>
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<pre style="margin: 0;"> <span id="LC139" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC140" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="nf" style="color: #900; font-weight: 600;">parseAtomNumber</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;">-<span id="LC141" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">atomno</span><span class="p">;</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC141" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">atomno</span><span class="p">;</span></span>
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142
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<pre style="margin: 0;"> <span id="LC142" class="line" lang="c"> <span class="k" style="font-weight: 600;">const</span> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">errmsg</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">hy36decode</span><span class="p">(</span><span class="mi" style="color: #099;">5</span><span class="p">,</span> <span class="o" style="font-weight: 600;">&</span><span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">6</span><span class="p">],</span> <span class="mi" style="color: #099;">5</span><span class="p">,</span> <span class="o" style="font-weight: 600;">&</span><span class="n" style="color: #333;">atomno</span><span class="p">);</span></span>
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<pre style="margin: 0;">-<span id="LC143" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* if (errmsg) throw std::runtime_error(errmsg);<span class="idiff left right"> </span></span></span>
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<pre style="margin: 0;">+<span id="LC143" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* if (errmsg) throw std::runtime_error(errmsg);</span></span>
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<pre style="margin: 0;"> <span id="LC144" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"> fprintf(stderr, "ATOM NUMBER %d\n", atomno); */</span></span>
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<pre style="margin: 0;"> <span id="LC145" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC146" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">atomno</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC147" class="line" lang="c"><span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC148" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC149" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="nf" style="color: #900; font-weight: 600;">parseResidueNumber</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;">-<span id="LC150" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">resid</span><span class="p">;</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC150" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">resid</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC151" class="line" lang="c"> <span class="k" style="font-weight: 600;">const</span> <span class="kt" style="color: #458; font-weight: 600;">char</span><span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">errmsg</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">hy36decode</span><span class="p">(</span><span class="mi" style="color: #099;">4</span><span class="p">,</span> <span class="o" style="font-weight: 600;">&</span><span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">22</span><span class="p">],</span> <span class="mi" style="color: #099;">4</span><span class="p">,</span> <span class="o" style="font-weight: 600;">&</span><span class="n" style="color: #333;">resid</span><span class="p">);</span></span>
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<pre style="margin: 0;">-<span id="LC152" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* if (errmsg) throw std::runtime_error(errmsg);<span class="idiff left right"> </span></span></span>
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<pre style="margin: 0;">+<span id="LC152" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* if (errmsg) throw std::runtime_error(errmsg);</span></span>
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<pre style="margin: 0;"> <span id="LC153" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"> fprintf(stderr, "RESIDUE NUMBER %d\n", resid); */</span></span>
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<pre style="margin: 0;"> <span id="LC154" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC155" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">resid</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC156" class="line" lang="c"><span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC157" class="line" lang="c"></span>
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<pre style="margin: 0;">-<span id="LC158" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="nf" style="color: #900; font-weight: 600;">parseResidueHy36Num</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">Hy36resno</span><span class="p">[])</span> <span class="p">{</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC158" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="nf" style="color: #900; font-weight: 600;">parseResidueHy36Num</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">Hy36resno</span><span class="p">[])</span> <span class="p">{</span></span>
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<td class="diff-line-num old_line" data-linenumber="159" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
159
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159
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<pre style="margin: 0;"> <span id="LC159" class="line" lang="c"> <span class="n" style="color: #333;">Hy36resno</span><span class="p">[</span><span class="mi" style="color: #099;">0</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">22</span><span class="p">];</span></span>
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160
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160
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<pre style="margin: 0;"> <span id="LC160" class="line" lang="c"> <span class="n" style="color: #333;">Hy36resno</span><span class="p">[</span><span class="mi" style="color: #099;">1</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">23</span><span class="p">];</span></span>
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161
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161
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<pre style="margin: 0;"> <span id="LC161" class="line" lang="c"> <span class="n" style="color: #333;">Hy36resno</span><span class="p">[</span><span class="mi" style="color: #099;">2</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">24</span><span class="p">];</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="171" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="171" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -171,7 +171,7 @@ void parseChain(char *line, char chain[]) {</td>
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171
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171
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<pre style="margin: 0;"> <span id="LC171" class="line" lang="c"></span>
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172
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172
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<pre style="margin: 0;"> <span id="LC172" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* Now using two character chain ids</span></span>
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173
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173
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<pre style="margin: 0;"> <span id="LC173" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">char parseChain(char *line) {</span></span>
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174
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<pre style="margin: 0;">-<span id="LC174" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"><span class="idiff left right"> </span></span></span>
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174
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<pre style="margin: 0;">+<span id="LC174" class="line" lang="c"></span>
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175
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175
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<pre style="margin: 0;"> <span id="LC175" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;"> return line[21];</span></span>
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176
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176
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<pre style="margin: 0;"> <span id="LC176" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">}</span></span>
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177
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177
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<pre style="margin: 0;"> <span id="LC177" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">*/</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="182" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -182,33 +182,33 @@ float parseOccupancy(char *line) {</td>
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182
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182
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<pre style="margin: 0;"> <span id="LC182" class="line" lang="c"><span class="p">}</span></span>
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183
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183
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<pre style="margin: 0;"> <span id="LC183" class="line" lang="c"></span>
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184
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184
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<pre style="margin: 0;"> <span id="LC184" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="nf" style="color: #900; font-weight: 600;">parseTempFactor</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;">-<span id="LC185" class="line" lang="c"><span class="idiff left right"> </span></span>
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185
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<pre style="margin: 0;">+<span id="LC185" class="line" lang="c"></span>
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186
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186
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<pre style="margin: 0;"> <span id="LC186" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">nonblankrange</span><span class="p">(</span><span class="n" style="color: #333;">line</span><span class="p">,</span> <span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">6</span><span class="p">)</span> <span class="o" style="font-weight: 600;">?</span> <span class="n" style="color: #333;">parseReal</span><span class="p">(</span><span class="n" style="color: #333;">line</span><span class="p">,</span> <span class="mi" style="color: #099;">60</span><span class="p">,</span> <span class="mi" style="color: #099;">6</span><span class="p">)</span> <span class="o" style="font-weight: 600;">:</span> <span class="mi" style="color: #099;">0</span><span class="p">.</span><span class="mi" style="color: #099;">0</span><span class="p">;</span></span>
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187
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187
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<pre style="margin: 0;"> <span id="LC187" class="line" lang="c"><span class="p">}</span></span>
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188
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188
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<pre style="margin: 0;"> <span id="LC188" class="line" lang="c"></span>
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189
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189
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<pre style="margin: 0;"> <span id="LC189" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="nf" style="color: #900; font-weight: 600;">parseResidueInsertionCode</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">)</span> <span class="p">{</span></span>
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190
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<pre style="margin: 0;">-<span id="LC190" class="line" lang="c"><span class="idiff left right"> </span></span>
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190
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<pre style="margin: 0;">+<span id="LC190" class="line" lang="c"></span>
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191
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191
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<pre style="margin: 0;"> <span id="LC191" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">26</span><span class="p">];</span></span>
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192
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192
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<pre style="margin: 0;"> <span id="LC192" class="line" lang="c"><span class="p">}</span></span>
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193
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193
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<pre style="margin: 0;"> <span id="LC193" class="line" lang="c"></span>
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194
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194
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<pre style="margin: 0;"> <span id="LC194" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="nf" style="color: #900; font-weight: 600;">parseAltLocCode</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">)</span> <span class="p">{</span></span>
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195
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<pre style="margin: 0;">-<span id="LC195" class="line" lang="c"><span class="idiff left right"> </span></span>
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195
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<pre style="margin: 0;">+<span id="LC195" class="line" lang="c"></span>
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196
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196
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<pre style="margin: 0;"> <span id="LC196" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">16</span><span class="p">];</span></span>
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197
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197
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<pre style="margin: 0;"> <span id="LC197" class="line" lang="c"><span class="p">}</span></span>
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198
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198
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<pre style="margin: 0;"> <span id="LC198" class="line" lang="c"></span>
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199
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199
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<pre style="margin: 0;"> <span id="LC199" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="nf" style="color: #900; font-weight: 600;">parseResidueName</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">name</span><span class="p">[])</span> <span class="p">{</span></span>
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200
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<pre style="margin: 0;">-<span id="LC200" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">0</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">17</span><span class="p">];</span><span class="idiff left right"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
201
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<pre style="margin: 0;">-<span id="LC201" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">1</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">18</span><span class="p">];</span><span class="idiff left right"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="202" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
202
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<pre style="margin: 0;">-<span id="LC202" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">2</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">19</span><span class="p">];</span><span class="idiff left right"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="203" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
203
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<td class="diff-line-num new_line old" data-linenumber="200" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC203" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">3</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="sc" style="color: #d14;">'\0'</span><span class="p">;</span><span class="idiff left right"> </span></span>
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200
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<pre style="margin: 0;">+<span id="LC200" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">0</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">17</span><span class="p">];</span></span>
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201
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<pre style="margin: 0;">+<span id="LC201" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">1</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">18</span><span class="p">];</span></span>
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202
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<pre style="margin: 0;">+<span id="LC202" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">2</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">19</span><span class="p">];</span></span>
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<td class="diff-line-num new new_line" data-linenumber="203" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
203
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<td class="line_content new noteable_line" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC203" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">3</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="sc" style="color: #d14;">'\0'</span><span class="p">;</span></span>
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204
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204
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<pre style="margin: 0;"> <span id="LC204" class="line" lang="c"><span class="p">}</span></span>
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205
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<pre style="margin: 0;"> <span id="LC205" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC206" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="nf" style="color: #900; font-weight: 600;">parseAtomName</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">name</span><span class="p">[])</span> <span class="p">{</span></span>
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<pre style="margin: 0;">-<span id="LC207" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">0</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">12</span><span class="p">];</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC208" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">1</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">13</span><span class="p">];</span><span class="idiff left right"> </span></span>
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209
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<pre style="margin: 0;">-<span id="LC209" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">2</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">14</span><span class="p">];</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC210" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">3</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">15</span><span class="p">];</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">-<span id="LC211" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">4</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="sc" style="color: #d14;">'\0'</span><span class="p">;</span><span class="idiff left right"> </span></span>
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207
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<pre style="margin: 0;">+<span id="LC207" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">0</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">12</span><span class="p">];</span></span>
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<td class="diff-line-num new new_line" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
208
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<pre style="margin: 0;">+<span id="LC208" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">1</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">13</span><span class="p">];</span></span>
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209
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<pre style="margin: 0;">+<span id="LC209" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">2</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">14</span><span class="p">];</span></span>
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<pre style="margin: 0;">+<span id="LC210" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">3</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">15</span><span class="p">];</span></span>
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<pre style="margin: 0;">+<span id="LC211" class="line" lang="c"> <span class="n" style="color: #333;">name</span><span class="p">[</span><span class="mi" style="color: #099;">4</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="sc" style="color: #d14;">'\0'</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC212" class="line" lang="c"><span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC213" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC214" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="nf" style="color: #900; font-weight: 600;">parseXYZ</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">,</span> <span class="n" style="color: #333;">point3d</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">loc</span><span class="p">)</span> <span class="p">{</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="224" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="224" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -224,5 +224,5 @@ void parseSegID(char *line, char id[]) {</td>
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<pre style="margin: 0;"> <span id="LC224" class="line" lang="c"> <span class="n" style="color: #333;">id</span><span class="p">[</span><span class="mi" style="color: #099;">1</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">reclen</span> <span class="o" style="font-weight: 600;">>=</span> <span class="mi" style="color: #099;">74</span><span class="p">)</span> <span class="o" style="font-weight: 600;">?</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">73</span><span class="p">]</span> <span class="o" style="font-weight: 600;">:</span> <span class="sc" style="color: #d14;">' '</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC225" class="line" lang="c"> <span class="n" style="color: #333;">id</span><span class="p">[</span><span class="mi" style="color: #099;">2</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">reclen</span> <span class="o" style="font-weight: 600;">>=</span> <span class="mi" style="color: #099;">75</span><span class="p">)</span> <span class="o" style="font-weight: 600;">?</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">74</span><span class="p">]</span> <span class="o" style="font-weight: 600;">:</span> <span class="sc" style="color: #d14;">' '</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC226" class="line" lang="c"> <span class="n" style="color: #333;">id</span><span class="p">[</span><span class="mi" style="color: #099;">3</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">reclen</span> <span class="o" style="font-weight: 600;">>=</span> <span class="mi" style="color: #099;">76</span><span class="p">)</span> <span class="o" style="font-weight: 600;">?</span> <span class="n" style="color: #333;">line</span><span class="p">[</span><span class="mi" style="color: #099;">75</span><span class="p">]</span> <span class="o" style="font-weight: 600;">:</span> <span class="sc" style="color: #d14;">' '</span><span class="p">;</span></span>
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<pre style="margin: 0;">-<span id="LC227" class="line" lang="c"> <span class="n" style="color: #333;">id</span><span class="p">[</span><span class="mi" style="color: #099;">4</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="sc" style="color: #d14;">'\0'</span><span class="p">;</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC227" class="line" lang="c"> <span class="n" style="color: #333;">id</span><span class="p">[</span><span class="mi" style="color: #099;">4</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="sc" style="color: #d14;">'\0'</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC228" class="line" lang="c"><span class="p">}</span></span></pre>
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<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#58559038ae0295b252dd97cafe28e67c0c91c576"><strong>select.c</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -26,24 +26,24 @@</td>
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<pre style="margin: 0;"> <span id="LC26" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC27" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{getPat() ****************************************************************/</span></span>
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<pre style="margin: 0;"> <span id="LC28" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*select.h includes parse.h, so why is getPat here instead of in parse.c ? */</span></span>
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<pre style="margin: 0;">-<span id="LC29" class="line" lang="c"><span class="n" style="color: #333;">pattern</span><span class="o" style="font-weight: 600;">*</span> <span class="nf" style="color: #900; font-weight: 600;">getPat</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">which</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">verbose</span><span class="p">)</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC29" class="line" lang="c"><span class="n" style="color: #333;">pattern</span><span class="o" style="font-weight: 600;">*</span> <span class="nf" style="color: #900; font-weight: 600;">getPat</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">line</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">which</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">verbose</span><span class="p">)</span></span>
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<pre style="margin: 0;"> <span id="LC30" class="line" lang="c"><span class="p">{</span></span>
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<pre style="margin: 0;"> <span id="LC31" class="line" lang="c"> <span class="n" style="color: #333;">pattern</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">pat</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC32" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC33" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="o" style="font-weight: 600;">!</span><span class="n" style="color: #333;">line</span><span class="p">)</span> <span class="k" style="font-weight: 600;">return</span> <span class="nb" style="color: #0086b3;">NULL</span><span class="p">;</span></span>
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<pre style="margin: 0;">-<span id="LC34" class="line" lang="c"><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC34" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC35" class="line" lang="c"> <span class="n" style="color: #333;">pat</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">parseArg</span><span class="p">(</span><span class="n" style="color: #333;">line</span><span class="p">);</span> <span class="cm" style="color: #998; font-style: italic;">/* parse.c/parseArg() */</span></span>
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<pre style="margin: 0;"> <span id="LC36" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC37" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">verbose</span> <span class="o" style="font-weight: 600;">&&</span> <span class="n" style="color: #333;">pat</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;"> <span id="LC38" class="line" lang="c"> <span class="n" style="color: #333;">fprintf</span><span class="p">(</span><span class="n" style="color: #333;">stderr</span><span class="p">,</span> <span class="s" style="color: #d14;">"%s: "</span><span class="p">,</span> <span class="n" style="color: #333;">which</span><span class="p">);</span></span>
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<pre style="margin: 0;"> <span id="LC39" class="line" lang="c"> <span class="n" style="color: #333;">printPattern</span><span class="p">(</span><span class="n" style="color: #333;">stderr</span><span class="p">,</span> <span class="n" style="color: #333;">pat</span><span class="p">);</span> <span class="cm" style="color: #998; font-style: italic;">/* parse.c/printPattern() */</span></span>
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<pre style="margin: 0;"> <span id="LC40" class="line" lang="c"> <span class="p">}</span></span>
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<pre style="margin: 0;">-<span id="LC41" class="line" lang="c"><span class="idiff left right"> </span></span>
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<pre style="margin: 0;"> <span id="LC42" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="n" style="color: #333;">pat</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC43" class="line" lang="c"><span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC44" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*}}}getPat() _______________________________________________________________*/</span></span>
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<pre style="margin: 0;"> <span id="LC45" class="line" lang="c"></span>
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<pre style="margin: 0;">-<span id="LC46" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{declarations ... global<span class="idiff left right">s </span> */</span></span>
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<pre style="margin: 0;">+<span id="LC46" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{declarations ... global<span class="idiff left right"> AA and Atom properties</span> */</span></span>
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<pre style="margin: 0;"> <span id="LC47" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC48" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{AromaticAtomsTbl[] ***/</span></span>
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<pre style="margin: 0;"> <span id="LC49" class="line" lang="c"><span class="k" style="font-weight: 600;">static</span> <span class="n" style="color: #333;">ResidueAndAtomPair</span> <span class="n" style="color: #333;">AromaticAtomsTbl</span><span class="p">[]</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">{</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -80,7 +80,7 @@ static ResidueAndAtomPair AromaticAtomsTbl[] = {</td>
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<pre style="margin: 0;"> <span id="LC80" class="line" lang="c"><span class="s" style="color: #d14;">":HEM:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": N C: C1C: C2C: C3C: C4C: N D: C1D: C2D: C3D: C4D:"</span><span class="p">,</span> <span class="n" style="color: #333;">TEST_ACCEPT_ANGLE_PROP</span><span class="p">,</span></span>
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<pre style="margin: 0;"> <span id="LC81" class="line" lang="c"><span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">};</span></span>
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<pre style="margin: 0;"> <span id="LC82" class="line" lang="c"></span>
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<pre style="margin: 0;">-<span id="LC83" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*061018 not allow HIS to accept H-bonds as a<span class="idiff left right">s aromatic ring system </span></span></span>
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<pre style="margin: 0;">+<span id="LC83" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*061018 not allow HIS to accept H-bonds as a<span class="idiff left right">romatic ring system</span></span></span>
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<pre style="margin: 0;"> <span id="LC84" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">":HIS:", ": ND1: CD2: CE1: NE2: CG :", TEST_ACCEPT_ANGLE_PROP, */</span></span>
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<pre style="margin: 0;"> <span id="LC85" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC86" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*}}}AromaticAtomsTbl[] ___________________________________________*/</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -142,7 +142,7 @@ static ResidueAndAtomPair MethylAtomsTbl[] = { /* including xplor names */</td>
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<pre style="margin: 0;"> <span id="LC142" class="line" lang="c"><span class="s" style="color: #d14;"> : CD1:1HD1:2HD1:3HD1:HD11:HD12:HD13:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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<pre style="margin: 0;"> <span id="LC143" class="line" lang="c"><span class="s" style="color: #d14;">": T:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": C5M:1H5M:2H5M:3H5M:H5M1:H5M2:H5M3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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<pre style="margin: 0;"> <span id="LC144" class="line" lang="c"><span class="s" style="color: #d14;">":THY:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": C5A:1H5 :2H5 :3H5 : H51: H52: H53:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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<pre style="margin: 0;">-<span id="LC145" class="line" lang="c"><span class="s" style="color: #d14;">": DT:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": C7 : H71: H72: H73:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC145" class="line" lang="c"><span class="s" style="color: #d14;">": DT:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": C7 : H71: H72: H73:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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<pre style="margin: 0;"> <span id="LC146" class="line" lang="c"><span class="s" style="color: #d14;">":AIB:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": CB1:1HB1:2HB1:3HB1:HB11:HB12:HB13:\</span></span>
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<pre style="margin: 0;"> <span id="LC147" class="line" lang="c"><span class="s" style="color: #d14;"> : CB2:1HB2:2HB2:3HB2:HB21:HB22:HB23:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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148
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<pre style="margin: 0;"> <span id="LC148" class="line" lang="c"><span class="s" style="color: #d14;">":ABU:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": CG :1HG :2HG :3HG : HG1: HG2: HG3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -170,6 +170,34 @@ static ResidueAndAtomPair MethylAtomsTbl[] = { /* including xplor names */</td>
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170
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170
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<pre style="margin: 0;"> <span id="LC170" class="line" lang="c"><span class="s" style="color: #d14;">":T6A:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": C15:1H15:2H15:3H15:H152:H152:H153:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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171
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171
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<pre style="margin: 0;"> <span id="LC171" class="line" lang="c"><span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">};</span></span>
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172
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172
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<pre style="margin: 0;"> <span id="LC172" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*}}}MethylAtomsTbl[] */</span></span>
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173
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<pre style="margin: 0;">+<span id="LC173" class="line" lang="c"></span>
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174
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<pre style="margin: 0;">+<span id="LC174" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{MethyleneResList, protein only ***/</span></span>
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175
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<pre style="margin: 0;">+<span id="LC175" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* for identifying methylene groups on which to find methylene H 20111211dcr*/</span></span>
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176
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<pre style="margin: 0;">+<span id="LC176" class="line" lang="c"><span class="k" style="font-weight: 600;">static</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">MethyleneResList</span> <span class="o" style="font-weight: 600;">=</span></span>
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177
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<pre style="margin: 0;">+<span id="LC177" class="line" lang="c"><span class="s" style="color: #d14;">":LYS:ILE:ARG:PRO:GLN:GLU:MET:CIS:SER:ASN:ASP:PHE:TYR:TRP:LEU:"</span><span class="p">;</span></span>
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178
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<pre style="margin: 0;">+<span id="LC178" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*}}}MethyleneResList */</span></span>
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179
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<pre style="margin: 0;">+<span id="LC179" class="line" lang="c"></span>
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180
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<pre style="margin: 0;">+<span id="LC180" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{MethyleneAtomsTbl[] ***/</span></span>
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181
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<pre style="margin: 0;">+<span id="LC181" class="line" lang="c"><span class="k" style="font-weight: 600;">static</span> <span class="n" style="color: #333;">ResidueAndAtomPair</span> <span class="n" style="color: #333;">MethyleneAtomsTbl</span><span class="p">[]</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">{</span></span>
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182
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<pre style="margin: 0;">+<span id="LC182" class="line" lang="c"><span class="s" style="color: #d14;">":LYS:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HE2: HE3: HD2: HD3: HG2: HG3: HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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183
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<pre style="margin: 0;">+<span id="LC183" class="line" lang="c"><span class="s" style="color: #d14;">":ILE:"</span><span class="p">,</span> <span class="s" style="color: #d14;">":HG12:HG13:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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184
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<pre style="margin: 0;">+<span id="LC184" class="line" lang="c"><span class="s" style="color: #d14;">":PRO:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HD2: HD3: HG2: HG3: HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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185
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<pre style="margin: 0;">+<span id="LC185" class="line" lang="c"><span class="s" style="color: #d14;">":ARG:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HD2: HD3: HG2: HG3: HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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186
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<pre style="margin: 0;">+<span id="LC186" class="line" lang="c"><span class="s" style="color: #d14;">":GLN:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HG2: HG3: HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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187
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<pre style="margin: 0;">+<span id="LC187" class="line" lang="c"><span class="s" style="color: #d14;">":GLU:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HG2: HG3: HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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<pre style="margin: 0;">+<span id="LC188" class="line" lang="c"><span class="s" style="color: #d14;">":MET:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HG2: HG3: HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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189
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<pre style="margin: 0;">+<span id="LC189" class="line" lang="c"><span class="s" style="color: #d14;">":CIS:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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190
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<pre style="margin: 0;">+<span id="LC190" class="line" lang="c"><span class="s" style="color: #d14;">":SER:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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191
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<pre style="margin: 0;">+<span id="LC191" class="line" lang="c"><span class="s" style="color: #d14;">":ASN:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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192
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<pre style="margin: 0;">+<span id="LC192" class="line" lang="c"><span class="s" style="color: #d14;">":ASP:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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193
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<pre style="margin: 0;">+<span id="LC193" class="line" lang="c"><span class="s" style="color: #d14;">":PHE:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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194
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<pre style="margin: 0;">+<span id="LC194" class="line" lang="c"><span class="s" style="color: #d14;">":TYR:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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195
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<pre style="margin: 0;">+<span id="LC195" class="line" lang="c"><span class="s" style="color: #d14;">":HIS:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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196
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<pre style="margin: 0;">+<span id="LC196" class="line" lang="c"><span class="s" style="color: #d14;">":TRP:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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197
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<pre style="margin: 0;">+<span id="LC197" class="line" lang="c"><span class="s" style="color: #d14;">":LEU:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": HB2: HB3:"</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span></span>
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198
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<pre style="margin: 0;">+<span id="LC198" class="line" lang="c"><span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="mi" style="color: #099;">0</span><span class="p">};</span></span>
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199
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<pre style="margin: 0;">+<span id="LC199" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*}}}MethyleneAtomsTbl[] */</span></span>
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200
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<pre style="margin: 0;">+<span id="LC200" class="line" lang="c"></span>
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173
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201
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<pre style="margin: 0;"> <span id="LC201" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{ChargedAAList ***/</span></span>
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174
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202
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<pre style="margin: 0;"> <span id="LC202" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* for computing charge state (currently treating HIS as charged) */</span></span>
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175
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203
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<pre style="margin: 0;"> <span id="LC203" class="line" lang="c"><span class="k" style="font-weight: 600;">static</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ChargedAAList</span> <span class="o" style="font-weight: 600;">=</span> <span class="s" style="color: #d14;">":ASP:GLU:LYS:ARG:HIS:HEM:"</span><span class="p">;</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="203" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="231" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -203,7 +231,7 @@ static char *ChargedNucAcidAtomsList = ": P : O1P: O2P:\</td>
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203
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231
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<pre style="margin: 0;"> <span id="LC231" class="line" lang="c"><span class="s" style="color: #d14;"> S1G:"</span><span class="p">;</span></span>
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204
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232
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<pre style="margin: 0;"> <span id="LC232" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*}}}ChargedNucAcidAtomsList */</span></span>
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205
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233
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<pre style="margin: 0;"> <span id="LC233" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/*{{{WaterList ***/</span></span>
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206
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<pre style="margin: 0;">-<span id="LC206" class="line" lang="c"><span class="k" style="font-weight: 600;">static</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">WaterList</span> <span class="o" style="font-weight: 600;">=</span> <span class="s" style="color: #d14;">":HOH:DOD:H2O:<span class="idiff left right">D2O:</span>WAT:TIP:SOL:MTO:"</span><span class="p">;</span></span>
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234
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<pre style="margin: 0;">+<span id="LC234" class="line" lang="c"><span class="k" style="font-weight: 600;">static</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">WaterList</span> <span class="o" style="font-weight: 600;">=</span> <span class="s" style="color: #d14;">":HOH:DOD:H2O:WAT:TIP:SOL:MTO:"</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC235" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*}}}WaterList */</span></span>
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<pre style="margin: 0;"> <span id="LC236" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{DonorAcceptorAtomTbl[] ***/</span></span>
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<pre style="margin: 0;"> <span id="LC237" class="line" lang="c"><span class="k" style="font-weight: 600;">static</span> <span class="n" style="color: #333;">ResidueAndAtomPair</span> <span class="n" style="color: #333;">DonorAcceptorAtomTbl</span><span class="p">[]</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">{</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -313,8 +341,8 @@ static ResidueAndAtomPair DonorAcceptorAtomTbl[] = {</td>
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<pre style="margin: 0;"> <span id="LC341" class="line" lang="c"><span class="s" style="color: #d14;">": G:GUA:GTP:GDP:GMP:GSP:OMG:1MG:2MG:M2G:7MG: YG: DG: GR:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": H8 :"</span><span class="p">,</span> <span class="n" style="color: #333;">DONOR_PROP</span><span class="o" style="font-weight: 600;">|</span><span class="n" style="color: #333;">CH_DONOR_PROP</span><span class="p">,</span></span>
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342
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<pre style="margin: 0;"> <span id="LC342" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC343" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#ifdef EXPLICIT_WATER_ATOM_NAMES</span></span>
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<pre style="margin: 0;">-<span id="LC316" class="line" lang="c"><span class="s" style="color: #d14;">":HOH:DOD:H2O:<span class="idiff left right">D2O:</span>WAT:TIP:SOL:MTO:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": O : OH2: OD2: OW :"</span><span class="p">,</span> <span class="n" style="color: #333;">DONOR_PROP</span><span class="o" style="font-weight: 600;">|</span><span class="n" style="color: #333;">ACCEPTOR_PROP</span><span class="p">,</span></span>
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317
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<pre style="margin: 0;">-<span id="LC317" class="line" lang="c"><span class="s" style="color: #d14;">":HOH:DOD:H2O:<span class="idiff left right">D2O:</span>WAT:TIP:SOL:MTO:"</span><span class="p">,</span></span>
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<pre style="margin: 0;">+<span id="LC344" class="line" lang="c"><span class="s" style="color: #d14;">":HOH:DOD:H2O:WAT:TIP:SOL:MTO:"</span><span class="p">,</span> <span class="s" style="color: #d14;">": O : OH2: OD2: OW :"</span><span class="p">,</span> <span class="n" style="color: #333;">DONOR_PROP</span><span class="o" style="font-weight: 600;">|</span><span class="n" style="color: #333;">ACCEPTOR_PROP</span><span class="p">,</span></span>
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<pre style="margin: 0;">+<span id="LC345" class="line" lang="c"><span class="s" style="color: #d14;">":HOH:DOD:H2O:WAT:TIP:SOL:MTO:"</span><span class="p">,</span></span>
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<pre style="margin: 0;"> <span id="LC346" class="line" lang="c"> <span class="s" style="color: #d14;">": H : H1 : H2 :1H :2H : D : D1 : D2 :1D :2D : H? :"</span><span class="p">,</span> <span class="n" style="color: #333;">DONOR_PROP</span><span class="p">,</span></span>
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319
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<pre style="margin: 0;"> <span id="LC347" class="line" lang="c"><span class="cp" style="color: #999; font-weight: 600;">#endif</span></span>
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<pre style="margin: 0;"> <span id="LC348" class="line" lang="c"></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -349,6 +377,7 @@ int naBaseCategory(atom *a) {</td>
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<pre style="margin: 0;"> <span id="LC377" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC378" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{setAromaticProp() *******************************************************/</span></span>
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<pre style="margin: 0;"> <span id="LC379" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* hunt for aromatic atoms and set AROMATIC property & atomHarom */</span></span>
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<pre style="margin: 0;">+<span id="LC380" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* also find aromatic carbon atoms and set atomCarom */</span></span>
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<pre style="margin: 0;"> <span id="LC381" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC382" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="nf" style="color: #900; font-weight: 600;">setAromaticProp</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;"> <span id="LC383" class="line" lang="c"> <span class="n" style="color: #333;">ResidueAndAtomPair</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">pair</span><span class="p">;</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -361,6 +390,7 @@ void setAromaticProp(atom *a) {</td>
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361
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<pre style="margin: 0;"> <span id="LC390" class="line" lang="c"> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">props</span> <span class="o" style="font-weight: 600;">|=</span> <span class="n" style="color: #333;">AROMATIC_PROP</span><span class="p">;</span></span>
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362
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391
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<pre style="margin: 0;"> <span id="LC391" class="line" lang="c"> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">props</span> <span class="o" style="font-weight: 600;">|=</span> <span class="n" style="color: #333;">pair</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">bits</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* selectively set TEST_ACCEPT_ANGLE prop */</span></span>
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363
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392
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<pre style="margin: 0;"> <span id="LC392" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">isHatom</span><span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">elem</span><span class="p">))</span> <span class="p">{</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">elem</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">atomHarom</span><span class="p">;</span> <span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC393" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">isCatom</span><span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">elem</span><span class="p">))</span> <span class="p">{</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">elem</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">atomCarom</span><span class="p">;</span> <span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC394" class="line" lang="c"> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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395
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<pre style="margin: 0;"> <span id="LC395" class="line" lang="c"> <span class="p">}</span></span>
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366
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396
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<pre style="margin: 0;"> <span id="LC396" class="line" lang="c"> <span class="p">}</span></span>
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<td class="diff-line-num unfold js-unfold new_line" data-linenumber="416" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -386,6 +416,24 @@ void setMethylProp(atom *a) {</td>
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386
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<pre style="margin: 0;"> <span id="LC416" class="line" lang="c"><span class="p">}</span></span>
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<pre style="margin: 0;"> <span id="LC417" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*}}}setMethylProp()_________________________________________________________*/</span></span>
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<pre style="margin: 0;"> <span id="LC418" class="line" lang="c"></span>
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<pre style="margin: 0;">+<span id="LC419" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{setMethyleneProp() ******************************************************/</span></span>
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<pre style="margin: 0;">+<span id="LC420" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* hunt for Methyene atoms and set METHYLENE property */</span></span>
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<pre style="margin: 0;">+<span id="LC421" class="line" lang="c"></span>
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<pre style="margin: 0;">+<span id="LC422" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="nf" style="color: #900; font-weight: 600;">setMethyleneProp</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;">+<span id="LC423" class="line" lang="c"> <span class="n" style="color: #333;">ResidueAndAtomPair</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">pair</span><span class="p">;</span></span>
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424
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<pre style="margin: 0;">+<span id="LC424" class="line" lang="c"></span>
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<pre style="margin: 0;">+<span id="LC425" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">strstr</span><span class="p">(</span><span class="n" style="color: #333;">MethyleneResList</span><span class="p">,</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">resname</span><span class="p">))</span> <span class="p">{</span></span>
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426
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<pre style="margin: 0;">+<span id="LC426" class="line" lang="c"> <span class="k" style="font-weight: 600;">for</span><span class="p">(</span><span class="n" style="color: #333;">pair</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">MethyleneAtomsTbl</span><span class="p">;</span> <span class="n" style="color: #333;">pair</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">rlist</span> <span class="o" style="font-weight: 600;">&&</span> <span class="n" style="color: #333;">pair</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">alist</span><span class="p">;</span> <span class="n" style="color: #333;">pair</span><span class="o" style="font-weight: 600;">++</span><span class="p">)</span> <span class="p">{</span></span>
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427
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<pre style="margin: 0;">+<span id="LC427" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span><span class="p">(</span> <span class="p">(</span><span class="n" style="color: #333;">strstr</span><span class="p">(</span><span class="n" style="color: #333;">pair</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">rlist</span><span class="p">,</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">resname</span><span class="p">))</span></span>
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<pre style="margin: 0;">+<span id="LC428" class="line" lang="c"> <span class="o" style="font-weight: 600;">&&</span> <span class="p">(</span><span class="n" style="color: #333;">strstr</span><span class="p">(</span><span class="n" style="color: #333;">pair</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">alist</span><span class="p">,</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">atomname</span><span class="p">))</span> <span class="p">)</span> <span class="p">{</span></span>
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<td class="diff-line-num new new_line" data-linenumber="429" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
429
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<pre style="margin: 0;">+<span id="LC429" class="line" lang="c"> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">props</span> <span class="o" style="font-weight: 600;">|=</span> <span class="n" style="color: #333;">METHYLENE_PROP</span><span class="p">;</span></span>
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<pre style="margin: 0;">+<span id="LC430" class="line" lang="c"> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<pre style="margin: 0;">+<span id="LC431" class="line" lang="c"> <span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC432" class="line" lang="c"> <span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC433" class="line" lang="c"> <span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC434" class="line" lang="c"><span class="p">}</span></span>
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<pre style="margin: 0;">+<span id="LC435" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*}}}setMethyleneProp()______________________________________________________*/</span></span>
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<pre style="margin: 0;">+<span id="LC436" class="line" lang="c"></span>
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389
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<pre style="margin: 0;"> <span id="LC437" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{isCarbonylAtom() ********************************************************/</span></span>
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390
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438
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<pre style="margin: 0;"> <span id="LC438" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="nf" style="color: #900; font-weight: 600;">isCarbonylAtom</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">)</span> <span class="p">{</span> <span class="cm" style="color: #998; font-style: italic;">/* limitation: this will not handle het groups properly */</span></span>
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391
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439
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<pre style="margin: 0;"> <span id="LC439" class="line" lang="c"> <span class="k" style="font-weight: 600;">return</span> <span class="p">(</span><span class="n" style="color: #333;">strstr</span><span class="p">(</span><span class="n" style="color: #333;">AAList</span><span class="p">,</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">resname</span><span class="p">)</span> <span class="o" style="font-weight: 600;">&&</span> <span class="p">(</span><span class="o" style="font-weight: 600;">!</span><span class="n" style="color: #333;">strcmp</span><span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">atomname</span><span class="p">,</span> <span class="s" style="color: #d14;">" C "</span><span class="p">)))</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="417" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="465" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -417,6 +465,7 @@ void setProperties(atom *a, int hetflag, int hb2aromaticFace, int chohb) {</td>
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417
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465
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<pre style="margin: 0;"> <span id="LC465" class="line" lang="c"></span>
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418
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466
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<pre style="margin: 0;"> <span id="LC466" class="line" lang="c"> <span class="n" style="color: #333;">setAromaticProp</span><span class="p">(</span><span class="n" style="color: #333;">a</span><span class="p">);</span></span>
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419
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467
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<pre style="margin: 0;"> <span id="LC467" class="line" lang="c"> <span class="n" style="color: #333;">setMethylProp</span><span class="p">(</span><span class="n" style="color: #333;">a</span><span class="p">);</span></span>
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<pre style="margin: 0;">+<span id="LC468" class="line" lang="c"> <span class="n" style="color: #333;">setMethyleneProp</span><span class="p">(</span><span class="n" style="color: #333;">a</span><span class="p">);</span> <span class="cm" style="color: #998; font-style: italic;">/*20111211dcr*/</span></span>
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420
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469
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<pre style="margin: 0;"> <span id="LC469" class="line" lang="c"></span>
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421
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470
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<pre style="margin: 0;"> <span id="LC470" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">strstr</span><span class="p">(</span><span class="n" style="color: #333;">WaterList</span><span class="p">,</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">resname</span><span class="p">))</span> <span class="p">{</span></span>
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<td class="diff-line-num old_line" data-linenumber="422" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
422
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471
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<pre style="margin: 0;"> <span id="LC471" class="line" lang="c"> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">props</span> <span class="o" style="font-weight: 600;">|=</span> <span class="n" style="color: #333;">WATER_PROP</span><span class="p">;</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="434" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="483" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -434,7 +483,7 @@ void setProperties(atom *a, int hetflag, int hb2aromaticFace, int chohb) {</td>
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434
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483
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<pre style="margin: 0;"> <span id="LC483" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">strstr</span><span class="p">(</span><span class="n" style="color: #333;">HphobicAAList</span><span class="p">,</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">resname</span><span class="p">)){</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">props</span> <span class="o" style="font-weight: 600;">|=</span> <span class="n" style="color: #333;">RHPHOBIC_PROP</span><span class="p">;}</span></span>
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435
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<td class="diff-line-num new_line" data-linenumber="484" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
484
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<pre style="margin: 0;"> <span id="LC484" class="line" lang="c"> <span class="k" style="font-weight: 600;">else</span> <span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">strstr</span><span class="p">(</span><span class="n" style="color: #333;">HphilicAAList</span><span class="p">,</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">resname</span><span class="p">)){</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">props</span> <span class="o" style="font-weight: 600;">|=</span> <span class="n" style="color: #333;">RHPHILIC_PROP</span><span class="p">;}</span></span>
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436
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485
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<pre style="margin: 0;"> <span id="LC485" class="line" lang="c"> <span class="k" style="font-weight: 600;">else</span> <span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">strstr</span><span class="p">(</span><span class="n" style="color: #333;">ChargedAAList</span><span class="p">,</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">resname</span><span class="p">)){</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">props</span> <span class="o" style="font-weight: 600;">|=</span> <span class="n" style="color: #333;">RCHARGED_PROP</span><span class="p">;}</span></span>
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437
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<pre style="margin: 0;">-<span id="LC437" class="line" lang="c"> <span class="n" style="color: #333;">s</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">atomname</span><span class="p">;</span><span class="idiff left right"> </span></span>
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486
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<pre style="margin: 0;">+<span id="LC486" class="line" lang="c"> <span class="n" style="color: #333;">s</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">atomname</span><span class="p">;</span></span>
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438
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<td class="diff-line-num new_line" data-linenumber="487" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
487
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<pre style="margin: 0;"> <span id="LC487" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">elem</span> <span class="o" style="font-weight: 600;">==</span> <span class="n" style="color: #333;">atomC</span> <span class="o" style="font-weight: 600;">||</span> <span class="n" style="color: #333;">isHatom</span><span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">elem</span><span class="p">))</span> <span class="p">{</span></span>
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439
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488
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<pre style="margin: 0;"> <span id="LC488" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">[</span><span class="mi" style="color: #099;">2</span><span class="p">]</span> <span class="o" style="font-weight: 600;">==</span> <span class="sc" style="color: #d14;">'A'</span><span class="p">)</span> <span class="p">{</span></span>
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440
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<td class="diff-line-num new_line" data-linenumber="489" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
489
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<pre style="margin: 0;"> <span id="LC489" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="o" style="font-weight: 600;">!</span><span class="n" style="color: #333;">strcmp</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span> <span class="s" style="color: #d14;">"2HA "</span><span class="p">)){</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">props</span> <span class="o" style="font-weight: 600;">|=</span> <span class="n" style="color: #333;">ALPHA_PROP</span><span class="p">;</span> <span class="p">}</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="574" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="623" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -574,13 +623,13 @@ void setProperties(atom *a, int hetflag, int hb2aromaticFace, int chohb) {</td>
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574
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623
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<pre style="margin: 0;"> <span id="LC623" class="line" lang="c"></span>
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575
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624
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<pre style="margin: 0;"> <span id="LC624" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/*{{{matchPat() ************* only called from probe.c/selectSource() ********/</span></span>
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576
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625
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<pre style="margin: 0;"> <span id="LC625" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* recursive at OR,AND,NOT nodes; TRUE,FALSE nodes allow those logic choices*/</span></span>
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577
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<pre style="margin: 0;">-<span id="LC577" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="nf" style="color: #900; font-weight: 600;">matchPat</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">,</span> <span class="n" style="color: #333;">pattern</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">pat</span><span class="p">)</span><span class="idiff left right"> </span></span>
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626
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<pre style="margin: 0;">+<span id="LC626" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="nf" style="color: #900; font-weight: 600;">matchPat</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">,</span> <span class="n" style="color: #333;">pattern</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">pat</span><span class="p">)</span></span>
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578
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627
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<pre style="margin: 0;"> <span id="LC627" class="line" lang="c"><span class="p">{</span></span>
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579
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628
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<pre style="margin: 0;"> <span id="LC628" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">lp</span><span class="p">,</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">FALSE</span><span class="p">;</span></span>
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580
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629
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<pre style="margin: 0;"> <span id="LC629" class="line" lang="c"></span>
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581
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<pre style="margin: 0;">-<span id="LC581" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">pat</span><span class="p">)</span><span class="idiff left right"> </span></span>
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<td class="diff-line-num new old_line" data-linenumber="582" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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630
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<pre style="margin: 0;">+<span id="LC630" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;">pat</span><span class="p">)</span></span>
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582
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631
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<pre style="margin: 0;"> <span id="LC631" class="line" lang="c"> <span class="p">{</span></span>
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<pre style="margin: 0;">-<span id="LC583" class="line" lang="c"> <span class="k" style="font-weight: 600;">switch</span><span class="p">(</span><span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">type</span><span class="p">)</span><span class="idiff left right"> </span></span>
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632
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<pre style="margin: 0;">+<span id="LC632" class="line" lang="c"> <span class="k" style="font-weight: 600;">switch</span><span class="p">(</span><span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">type</span><span class="p">)</span></span>
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584
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633
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<pre style="margin: 0;"> <span id="LC633" class="line" lang="c"> <span class="p">{</span></span>
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585
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<td class="diff-line-num new_line" data-linenumber="634" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
634
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<pre style="margin: 0;"> <span id="LC634" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">OR_NODE</span><span class="p">:</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">matchPat</span><span class="p">(</span><span class="n" style="color: #333;">a</span><span class="p">,</span> <span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">lhs</span><span class="p">)</span> <span class="o" style="font-weight: 600;">?</span></span>
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586
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<td class="diff-line-num new_line" data-linenumber="635" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
635
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<pre style="margin: 0;"> <span id="LC635" class="line" lang="c"> <span class="n" style="color: #333;">TRUE</span> <span class="o" style="font-weight: 600;">:</span> <span class="n" style="color: #333;">matchPat</span><span class="p">(</span><span class="n" style="color: #333;">a</span><span class="p">,</span> <span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">rhs</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="590" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="639" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -590,7 +639,7 @@ int matchPat(atom *a, pattern *pat)</td>
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590
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639
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<pre style="margin: 0;"> <span id="LC639" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">FILE_NODE</span><span class="p">:</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">file</span> <span class="o" style="font-weight: 600;">==</span> <span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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591
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<td class="diff-line-num new_line" data-linenumber="640" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
640
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<pre style="margin: 0;"> <span id="LC640" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">MODEL_NODE</span><span class="p">:</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">model</span> <span class="o" style="font-weight: 600;">==</span> <span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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592
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641
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<pre style="margin: 0;"> <span id="LC641" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">CHAIN_NODE</span><span class="p">:</span> <span class="n" style="color: #333;">lp</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">strlen</span><span class="p">(</span><span class="n" style="color: #333;">lexString</span><span class="p">(</span><span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span><span class="p">));</span></span>
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593
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<pre style="margin: 0;">-<span id="LC593" class="line" lang="c"> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">strncmp</span><span class="p">(</span><span class="n" style="color: #333;">lexString</span><span class="p">(</span><span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span><span class="p">),</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">chain</span><span class="p">,</span> <span class="n" style="color: #333;">lp</span><span class="p">)</span><span class="idiff left right"> </span></span>
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642
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<pre style="margin: 0;">+<span id="LC642" class="line" lang="c"> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">strncmp</span><span class="p">(</span><span class="n" style="color: #333;">lexString</span><span class="p">(</span><span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span><span class="p">),</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">chain</span><span class="p">,</span> <span class="n" style="color: #333;">lp</span><span class="p">)</span></span>
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594
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643
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<pre style="margin: 0;"> <span id="LC643" class="line" lang="c"> <span class="o" style="font-weight: 600;">==</span> <span class="mi" style="color: #099;">0</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<td class="diff-line-num old_line" data-linenumber="595" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
595
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644
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<pre style="margin: 0;"> <span id="LC644" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">ALT_NODE</span><span class="p">:</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">altConf</span> <span class="o" style="font-weight: 600;">==</span> <span class="sc" style="color: #d14;">' '</span> <span class="o" style="font-weight: 600;">||</span> <span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">altConf</span> <span class="o" style="font-weight: 600;">==</span> <span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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596
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<td class="diff-line-num new_line" data-linenumber="645" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
645
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<pre style="margin: 0;"> <span id="LC645" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">RES_NODE</span><span class="p">:</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">resid</span> <span class="o" style="font-weight: 600;">==</span> <span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="614" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="663" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -614,7 +663,7 @@ int matchPat(atom *a, pattern *pat)</td>
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614
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663
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<pre style="margin: 0;"> <span id="LC663" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">B_LT_NODE</span><span class="p">:</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">bval</span> <span class="o" style="font-weight: 600;"><</span> <span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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615
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664
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<pre style="margin: 0;"> <span id="LC664" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">B_GT_NODE</span><span class="p">:</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">bval</span> <span class="o" style="font-weight: 600;">></span> <span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC665" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">INS_NODE</span><span class="p">:</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">a</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">r</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">resInsCode</span> <span class="o" style="font-weight: 600;">==</span> <span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span><span class="p">);</span> <span class="k" style="font-weight: 600;">break</span><span class="p">;</span></span>
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<pre style="margin: 0;">-<span id="LC617" class="line" lang="c"><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC666" class="line" lang="c"></span>
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<pre style="margin: 0;"> <span id="LC667" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/* ignores the insertion code */</span></span>
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<pre style="margin: 0;"> <span id="LC668" class="line" lang="c"> <span class="k" style="font-weight: 600;">case</span> <span class="n" style="color: #333;">INS_RANGE_NODE</span><span class="p">:</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(((</span><span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">lhs</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span> <span class="o" style="font-weight: 600;">==</span> <span class="n" style="color: #333;">AND_NODE</span><span class="p">)</span></span>
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669
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<pre style="margin: 0;"> <span id="LC669" class="line" lang="c"> <span class="o" style="font-weight: 600;">?</span> <span class="n" style="color: #333;">pat</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">lhs</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">lhs</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">val</span></span>
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<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#99aa2b9f55abe6e62f4eb772094a5108bbd7984a"><strong>select.h</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -26,6 +26,7 @@ void setProperties(atom *a, int hetflag, int hb2aromaticFace, int chohb);</td>
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<pre style="margin: 0;"> <span id="LC26" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">matchPat</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">,</span> <span class="n" style="color: #333;">pattern</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">pat</span><span class="p">);</span></span>
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<pre style="margin: 0;"> <span id="LC27" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">setAromaticProp</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">);</span></span>
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<pre style="margin: 0;"> <span id="LC28" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">setMethylProp</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">);</span></span>
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<pre style="margin: 0;">+<span id="LC29" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="n" style="color: #333;">setMethyleneProp</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">);</span> <span class="cm" style="color: #998; font-style: italic;">/*20111211dcr*/</span></span>
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<pre style="margin: 0;"> <span id="LC30" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">isCarbonylAtom</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">);</span></span>
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<pre style="margin: 0;"> <span id="LC31" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">atomWithinDistance</span><span class="p">(</span><span class="n" style="color: #333;">atom</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">a</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">float</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">fvec</span><span class="p">);</span></span>
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<pre style="margin: 0;"> <span id="LC32" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">setHydrogenParentName</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">rname</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">aname</span><span class="p">);</span></span>
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<a href="https://salsa.debian.org/med-team/king-probe/commit/20a3bbc001d190e61259106ab34e69be35863ecf#024b06c7dd5ef2910d7daa368b55b92e43d296e5"><strong>stdconntable.c</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -2640,7 +2640,7 @@ void initStdConnTable() {</td>
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<pre style="margin: 0;"> <span id="LC2640" class="line" lang="c"><span class="cm" style="color: #998; font-style: italic;">/* searchForStdBondingPartner() - given a residue name and atom name find the bonded atom */</span></span>
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<pre style="margin: 0;"> <span id="LC2641" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span> <span class="nf" style="color: #900; font-weight: 600;">searchForStdBondingPartner</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">resname</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">atomname</span><span class="p">,</span> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">isAhydrogen</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;"> <span id="LC2642" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="n" style="color: #333;">querystring</span><span class="p">[</span><span class="mi" style="color: #099;">10</span><span class="p">],</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">p</span><span class="p">;</span></span>
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<pre style="margin: 0;">-<span id="LC2643" class="line" lang="c"><span class="idiff left right"> </span></span>
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2643
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<pre style="margin: 0;">+<span id="LC2643" class="line" lang="c"></span>
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2644
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2644
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<pre style="margin: 0;"> <span id="LC2644" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/* a large part of this routine is devoted to converting residue names */</span></span>
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2645
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2645
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<pre style="margin: 0;"> <span id="LC2645" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/* and atom names into a search pattern. This pattern is 8 chars long */</span></span>
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2646
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2646
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<pre style="margin: 0;"> <span id="LC2646" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/* and all uppercase. It has a colon as the forth character, separating*/</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="2716" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="2716" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -2716,8 +2716,8 @@ char * searchForStdBondingPartner(char *resname, char *atomname, int isAhydrogen</td>
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2716
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2716
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<pre style="margin: 0;"> <span id="LC2716" class="line" lang="c"></span>
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2717
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2717
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<pre style="margin: 0;"> <span id="LC2717" class="line" lang="c"> <span class="n" style="color: #333;">querystring</span><span class="p">[</span><span class="mi" style="color: #099;">0</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">querystring</span><span class="p">[</span><span class="mi" style="color: #099;">1</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="sc" style="color: #d14;">' '</span><span class="p">;</span> <span class="cm" style="color: #998; font-style: italic;">/* i.e., blank-blank-[GACUT] */</span></span>
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<td class="diff-line-num old_line" data-linenumber="2718" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
2718
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2718
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<pre style="margin: 0;"> <span id="LC2718" class="line" lang="c"> <span class="cm" style="color: #998; font-style: italic;">/* put the string back together */</span></span>
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2719
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<pre style="margin: 0;">-<span id="LC2719" class="line" lang="c"> <span class="n" style="color: #333;">querystring</span><span class="p">[</span><span class="mi" style="color: #099;">3</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="sc" style="color: #d14;">':'</span><span class="p">;</span><span class="idiff left right"> </span></span>
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2720
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<pre style="margin: 0;">-<span id="LC2720" class="line" lang="c"><span class="idiff left right"> </span></span>
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2719
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<pre style="margin: 0;">+<span id="LC2719" class="line" lang="c"> <span class="n" style="color: #333;">querystring</span><span class="p">[</span><span class="mi" style="color: #099;">3</span><span class="p">]</span> <span class="o" style="font-weight: 600;">=</span> <span class="sc" style="color: #d14;">':'</span><span class="p">;</span></span>
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2720
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<pre style="margin: 0;">+<span id="LC2720" class="line" lang="c"></span>
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2721
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2721
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<pre style="margin: 0;"> <span id="LC2721" class="line" lang="c"> <span class="n" style="color: #333;">p</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">SearchStdResConnTable</span><span class="p">(</span><span class="n" style="color: #333;">querystring</span><span class="p">);</span> <span class="cm" style="color: #998; font-style: italic;">/* second time is a charm */</span></span>
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2722
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2722
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<pre style="margin: 0;"> <span id="LC2722" class="line" lang="c"> <span class="p">}</span></span>
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2723
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2723
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<pre style="margin: 0;"> <span id="LC2723" class="line" lang="c"> <span class="p">}</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="2734" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="2734" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -2734,7 +2734,7 @@ int HashInStdResTbl(char *s) {</td>
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2734
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2734
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<pre style="margin: 0;"> <span id="LC2734" class="line" lang="c"></span>
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2735
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2735
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<pre style="margin: 0;"> <span id="LC2735" class="line" lang="c"> <span class="k" style="font-weight: 600;">for</span> <span class="p">(</span><span class="n" style="color: #333;">h</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">0</span><span class="p">;</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">s</span> <span class="o" style="font-weight: 600;">!=</span> <span class="sc" style="color: #d14;">'\0'</span><span class="p">;</span> <span class="n" style="color: #333;">s</span><span class="o" style="font-weight: 600;">++</span><span class="p">)</span> <span class="p">{</span></span>
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2736
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2736
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<pre style="margin: 0;"> <span id="LC2736" class="line" lang="c"> <span class="n" style="color: #333;">h</span> <span class="o" style="font-weight: 600;">=</span> <span class="p">(</span><span class="n" style="color: #333;">h</span><span class="o" style="font-weight: 600;"><<</span><span class="mi" style="color: #099;">4</span><span class="p">)</span> <span class="o" style="font-weight: 600;">+</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">s</span><span class="p">;</span></span>
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2737
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<pre style="margin: 0;">-<span id="LC2737" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="n" style="color: #333;"><span class="idiff left">g</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">=</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">h</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">&</span></span><span class="idiff"> </span><span class="mh" style="color: #099;"><span class="idiff right">0xf0000000</span></span><span class="p">)</span> <span class="p">{</span></span>
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2737
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<pre style="margin: 0;">+<span id="LC2737" class="line" lang="c"> <span class="k" style="font-weight: 600;">if</span> <span class="p">(</span><span class="idiff left"> </span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff">g</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">=</span></span><span class="idiff"> </span><span class="n" style="color: #333;"><span class="idiff">h</span></span><span class="idiff"> </span><span class="o" style="font-weight: 600;"><span class="idiff">&</span></span><span class="idiff"> </span><span class="mh" style="color: #099;"><span class="idiff">0xf0000000</span></span><span class="p"><span class="idiff">)</span></span><span class="idiff right"> </span><span class="p">)</span> <span class="p">{</span></span>
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2738
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2738
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<pre style="margin: 0;"> <span id="LC2738" class="line" lang="c"> <span class="n" style="color: #333;">h</span> <span class="o" style="font-weight: 600;">^=</span> <span class="n" style="color: #333;">g</span> <span class="o" style="font-weight: 600;">>></span> <span class="mi" style="color: #099;">24</span><span class="p">;</span></span>
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2739
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2739
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<pre style="margin: 0;"> <span id="LC2739" class="line" lang="c"> <span class="n" style="color: #333;">h</span> <span class="o" style="font-weight: 600;">^=</span> <span class="n" style="color: #333;">g</span><span class="p">;</span></span>
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2740
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2740
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<pre style="margin: 0;"> <span id="LC2740" class="line" lang="c"> <span class="p">}</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="2746" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="2746" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -2746,7 +2746,7 @@ int HashInStdResTbl(char *s) {</td>
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2746
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2746
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<pre style="margin: 0;"> <span id="LC2746" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="nf" style="color: #900; font-weight: 600;">InsertInStdResConnTable</span><span class="p">(</span><span class="n" style="color: #333;">StdResConnTableEntry_t</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">elem</span><span class="p">)</span> <span class="p">{</span></span>
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2747
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2747
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<pre style="margin: 0;"> <span id="LC2747" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">r</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="n" style="color: #333;">h</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">0</span><span class="p">,</span> <span class="n" style="color: #333;">rc</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">1</span><span class="p">;</span></span>
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2748
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2748
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<pre style="margin: 0;"> <span id="LC2748" class="line" lang="c"> <span class="n" style="color: #333;">StdResConnTableEntry_t</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">t</span> <span class="o" style="font-weight: 600;">=</span> <span class="nb" style="color: #0086b3;">NULL</span><span class="p">;</span></span>
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2749
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<pre style="margin: 0;">-<span id="LC2749" class="line" lang="c"><span class="idiff left right"> </span></span>
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2749
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<pre style="margin: 0;">+<span id="LC2749" class="line" lang="c"></span>
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2750
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2750
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<pre style="margin: 0;"> <span id="LC2750" class="line" lang="c"> <span class="n" style="color: #333;">h</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">HashInStdResTbl</span><span class="p">(</span><span class="n" style="color: #333;">elem</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">key</span><span class="p">);</span></span>
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2751
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2751
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<pre style="margin: 0;"> <span id="LC2751" class="line" lang="c"> <span class="n" style="color: #333;">t</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">StdResTblBucket</span><span class="p">[</span><span class="n" style="color: #333;">h</span><span class="p">];</span></span>
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2752
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2752
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<pre style="margin: 0;"> <span id="LC2752" class="line" lang="c"></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="2786" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="2786" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -2786,9 +2786,9 @@ int InsertInStdResConnTable(StdResConnTableEntry_t *elem) {</td>
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2786
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2786
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<pre style="margin: 0;"> <span id="LC2786" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="nf" style="color: #900; font-weight: 600;">SearchStdResConnTable</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">char</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">key</span><span class="p">)</span> <span class="p">{</span></span>
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2787
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<pre style="margin: 0;"> <span id="LC2787" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">r</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">0</span><span class="p">;</span></span>
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2788
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2788
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<pre style="margin: 0;"> <span id="LC2788" class="line" lang="c"> <span class="n" style="color: #333;">StdResConnTableEntry_t</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">t</span><span class="p">;</span></span>
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2789
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<pre style="margin: 0;">-<span id="LC2789" class="line" lang="c"><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC2789" class="line" lang="c"></span>
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2790
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<pre style="margin: 0;"> <span id="LC2790" class="line" lang="c"> <span class="n" style="color: #333;">t</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">StdResTblBucket</span><span class="p">[</span><span class="n" style="color: #333;">HashInStdResTbl</span><span class="p">(</span><span class="n" style="color: #333;">key</span><span class="p">)];</span></span>
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<pre style="margin: 0;">-<span id="LC2791" class="line" lang="c"><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC2791" class="line" lang="c"></span>
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2792
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2792
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<pre style="margin: 0;"> <span id="LC2792" class="line" lang="c"> <span class="k" style="font-weight: 600;">while</span> <span class="p">(</span><span class="n" style="color: #333;">t</span> <span class="o" style="font-weight: 600;">&&</span> <span class="p">(</span><span class="n" style="color: #333;">r</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">strcmp</span><span class="p">(</span><span class="n" style="color: #333;">key</span><span class="p">,</span> <span class="n" style="color: #333;">t</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">key</span><span class="p">))</span> <span class="o" style="font-weight: 600;">></span> <span class="mi" style="color: #099;">0</span><span class="p">)</span> <span class="p">{</span></span>
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<pre style="margin: 0;"> <span id="LC2793" class="line" lang="c"> <span class="n" style="color: #333;">t</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">t</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">next</span><span class="p">;</span></span>
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2794
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<pre style="margin: 0;"> <span id="LC2794" class="line" lang="c"> <span class="p">}</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="2800" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -2800,7 +2800,7 @@ char *SearchStdResConnTable(char *key) {</td>
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2800
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<pre style="margin: 0;"> <span id="LC2800" class="line" lang="c"><span class="kt" style="color: #458; font-weight: 600;">void</span> <span class="nf" style="color: #900; font-weight: 600;">dumpStdConnTable</span><span class="p">(</span><span class="kt" style="color: #458; font-weight: 600;">FILE</span> <span class="o" style="font-weight: 600;">*</span> <span class="n" style="color: #333;">outf</span><span class="p">)</span> <span class="p">{</span></span>
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2801
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<pre style="margin: 0;"> <span id="LC2801" class="line" lang="c"> <span class="kt" style="color: #458; font-weight: 600;">int</span> <span class="n" style="color: #333;">h</span><span class="p">;</span></span>
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<pre style="margin: 0;"> <span id="LC2802" class="line" lang="c"> <span class="n" style="color: #333;">StdResConnTableEntry_t</span> <span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">t</span><span class="p">;</span></span>
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<pre style="margin: 0;">-<span id="LC2803" class="line" lang="c"><span class="idiff left right"> </span></span>
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<pre style="margin: 0;">+<span id="LC2803" class="line" lang="c"></span>
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2804
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<pre style="margin: 0;"> <span id="LC2804" class="line" lang="c"> <span class="k" style="font-weight: 600;">for</span> <span class="p">(</span><span class="n" style="color: #333;">h</span> <span class="o" style="font-weight: 600;">=</span> <span class="mi" style="color: #099;">0</span><span class="p">;</span> <span class="n" style="color: #333;">h</span> <span class="o" style="font-weight: 600;"><</span> <span class="n" style="color: #333;">M</span><span class="p">;</span> <span class="n" style="color: #333;">h</span><span class="o" style="font-weight: 600;">++</span><span class="p">)</span> <span class="p">{</span></span>
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2805
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<pre style="margin: 0;"> <span id="LC2805" class="line" lang="c"> <span class="n" style="color: #333;">fprintf</span><span class="p">(</span><span class="n" style="color: #333;">outf</span><span class="p">,</span> <span class="s" style="color: #d14;">"%5d] "</span><span class="p">,</span> <span class="n" style="color: #333;">h</span><span class="p">);</span></span>
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2806
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2806
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<pre style="margin: 0;"> <span id="LC2806" class="line" lang="c"> <span class="k" style="font-weight: 600;">for</span> <span class="p">(</span><span class="n" style="color: #333;">t</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">StdResTblBucket</span><span class="p">[</span><span class="n" style="color: #333;">h</span><span class="p">];</span> <span class="n" style="color: #333;">t</span><span class="p">;</span> <span class="n" style="color: #333;">t</span> <span class="o" style="font-weight: 600;">=</span> <span class="n" style="color: #333;">t</span><span class="o" style="font-weight: 600;">-></span><span class="n" style="color: #333;">next</span><span class="p">)</span> <span class="p">{</span></span>
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