[med-svn] [Git][med-team/king-probe][master] 2 commits: Fix autopkgtest to reflect the result of using the proper radius for C=O carbonyl atoms

[Andreas Tille (@tille)]

Andreas Tille pushed to branch master at Debian Med / king-probe


Commits:
c37c8dba by Andreas Tille at 2021-10-06T16:40:24+02:00
Fix autopkgtest to reflect the result of using the proper radius for C=O carbonyl atoms

- - - - -
8a4396a1 by Andreas Tille at 2021-10-06T16:41:13+02:00
Upload to unstable

- - - - -


2 changed files:

- debian/changelog
- debian/tests/run-unit-test


Changes:

=====================================
debian/changelog
=====================================
@@ -1,3 +1,10 @@
+king-probe (02.18-2) unstable; urgency=medium
+
+  * Fix autopkgtest to reflect the result of using the proper radius for
+    C=O carbonyl atoms (see https://github.com/rlabduke/probe/issues/9)
+
+ -- Andreas Tille <tille at debian.org>  Wed, 06 Oct 2021 16:40:30 +0200
+
 king-probe (02.18-1) unstable; urgency=medium
 
   * Upstream is now using release tags - adapt watch file


=====================================
debian/tests/run-unit-test
=====================================
@@ -19,10 +19,13 @@ cd "${AUTOPKGTEST_TMP}"
 gunzip -r *
 cd data
 
+# For change of results see here: https://github.com/rlabduke/probe/issues/9
+
+set -x
 echo -e "\e[93m\e[1mTest 1\e[0m"
 king-probe 6ins.pdb1 >> 6ins.kin
 tail +2 6ins.kin > 6ins.kin.head
-echo "2e8e38fca908f21e53f47bd3a9411219  6ins.kin.head" > checksum
+echo "e6f6d229b1a5d3a73fcb841dd26a1096  6ins.kin.head" > checksum
 md5sum --check checksum
 echo -e "\e[92m\e[1mPassed\e[0m"
 echo
@@ -30,7 +33,7 @@ echo
 echo -e "\e[93m\e[1mTest 2\e[0m"
 king-probe -count -self all 6ins.pdb1 > 6ins.dotinfo.table
 tail +2 6ins.dotinfo.table > 6ins.dotinfo.table.head
-echo "23e6de91706f44a691ab0571ea50bcbb  6ins.dotinfo.table.head" > checksum
+echo "173ae675328752a3e2d6ac693c5870cf  6ins.dotinfo.table.head" > checksum
 md5sum --check checksum
 echo -e "\e[92m\e[1mPassed\e[0m"
 echo
@@ -38,7 +41,7 @@ echo
 echo -e "\e[93m\e[1mTest 3\e[0m"
 king-probe -unformated -self "all" 6ins.pdb1 > 6ins.rawinfo.table
 tail +2 6ins.rawinfo.table > 6ins.rawinfo.table.head
-echo "2a063119f359eb3ac5728788b372c8db  6ins.rawinfo.table.head" > checksum
+echo "40815736c8cd023fd1a2854d9e66e3d9  6ins.rawinfo.table.head" > checksum
 md5sum --check checksum
 echo -e "\e[92m\e[1mPassed\e[0m"
 echo
@@ -46,7 +49,7 @@ echo
 echo -e "\e[93m\e[1mTest 4\e[0m"
 king-probe -out all 6ins.pdb1 >> 6ins.surfacedots.kin
 tail +2 6ins.surfacedots.kin > 6ins.surfacedots.kin.head
-echo "bcea879aa884d7686e5213a9e9c935b4  6ins.surfacedots.kin.head" > checksum
+echo "1aff859a65fc961274f6db4ea499ca25  6ins.surfacedots.kin.head" > checksum
 md5sum --check checksum
 echo -e "\e[92m\e[1mPassed\e[0m"
 echo
@@ -54,7 +57,7 @@ echo
 echo -e "\e[93m\e[1mTest 5\e[0m"
 king-probe -both chainE chainF 6ins.pdb1 >> 6insEF.kin
 tail +2 6insEF.kin > 6insEF.kin.head
-echo "29f07cd1e66b932f66db395264a6160a  6insEF.kin.head" > checksum
+echo "42433d0201ba33d134be0a312930ca20  6insEF.kin.head" > checksum
 md5sum --check checksum
 echo -e "\e[92m\e[1mPassed\e[0m"
 echo
@@ -62,7 +65,7 @@ echo
 echo -e "\e[93m\e[1mTest 6\e[0m"
 king-probe -once all all 6ins.pdb1 1zni.pdb1 >> 6ins_1zni.kin
 tail +2 6ins_1zni.kin > 6ins_1zni.kin.head
-echo "b14361cd9e8fe621e74174bc24042adb  6ins_1zni.kin.head" > checksum
+echo "e3cacbc705b23c3acfb233c5f19c8e58  6ins_1zni.kin.head" > checksum
 md5sum --check checksum
 echo -e "\e[92m\e[1mPassed\e[0m"
 echo



View it on GitLab: https://salsa.debian.org/med-team/king-probe/-/compare/429b9ff70c0d74dacb87585ae53310332b1edb65...8a4396a191eae197f387e007c4c8355a73b70c46

-- 
View it on GitLab: https://salsa.debian.org/med-team/king-probe/-/compare/429b9ff70c0d74dacb87585ae53310332b1edb65...8a4396a191eae197f387e007c4c8355a73b70c46
You're receiving this email because of your account on salsa.debian.org.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://alioth-lists.debian.net/pipermail/debian-med-commit/attachments/20211006/36c7b011/attachment-0001.htm>