Changeset d1134d for tests/regression/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at

Timestamp:

Jul 12, 2017, 7:10:32 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Action_Thermostats, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, Fix_Verbose_Codepatterns, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, PythonUI_with_named_parameters, Recreated_GuiChecks, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

92d0e6

Parents:

4a6ef3

git-author:

Frederik Heber <frederik.heber@…> (05/18/17 19:10:25)

git-committer:

Frederik Heber <frederik.heber@…> (07/12/17 19:10:32)

Message:

FIX: rotate-around-bond now rotates only one side of mol's bond graph.

• TESTS: Added regression test on almost complete circle where bond rotation only works because of the new functionality.

File:

• tests/regression/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at (modified) (1 diff)

tests/regression/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at

@@ -86 +86 @@
 
 AT_CLEANUP
+
+AT_SETUP([Molecules - Rotate around bond on almost complete cycle])
+AT_KEYWORDS([molecules rotate-around-bond])
+
+file=benzene_90degree.pdb
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/benzene.pdb $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file --select-atom-by-order -1 -6 --remove-atom --select-atom-by-id 3 5 --rotate-around-bond 90.], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
+
+AT_CLEANUP