Changeset 88afc9 for tests/regression/Bond

Timestamp:

Feb 13, 2015, 9:18:04 AM (10 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

b9b49e

Parents:

2fcef3

git-author:

Frederik Heber <heber@…> (01/29/15 00:25:11)

git-committer:

Frederik Heber <heber@…> (02/13/15 09:18:04)

Message:

Enhanced add-bonds and remove-bonds to multiply selected pairs of atoms.

• renamed add/remove-bond -> add/remove-bond(s) to emphasize this.
• added regression test on three selected atoms.
• modified userguide entry for both actions.

Location:

tests/regression/Bond

Files:

• Add/post/test_multiple.pdb (added)
• Add/pre/test_multiple.pdb (added)
• Add/testsuite-bond-add.at (modified) (1 diff)
• Add/testsuite-bond-add_multiple.at (added)
• Remove/post/test_multiple.pdb (added)
• Remove/post/test_multiple_undo.pdb (added)
• Remove/pre/test_multiple.pdb (added)
• Remove/pre/test_multiple_undo.pdb (added)
• Remove/testsuite-bond-remove.at (modified) (1 diff)
• Remove/testsuite-bond-remove_multiple.at (added)
• testsuite-bond.at (modified) (1 diff)

tests/regression/Bond/Add/testsuite-bond-add.at

@@ -19 +19 @@
 
 AT_SETUP([Bond - adding bond])
-AT_KEYWORDS([bond add-bond])
+AT_KEYWORDS([bond add-bonds])
 file=test.pdb
 AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Bond/Add/pre/$file $file], 0, [ignore], [ignore])
 AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --add-bond], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Add/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --add-bonds], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Add/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP
 
 
 AT_SETUP([Bond - adding bond with Undo])
-AT_KEYWORDS([bond add-bond undo])
+AT_KEYWORDS([bond add-bonds undo])
 file=test.pdb
 AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Bond/Add/pre/$file $file], 0, [ignore], [ignore])
 AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --add-bond --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Add/pre/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --add-bonds --undo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Add/pre/$file], 0, [ignore], [ignore])
 AT_CLEANUP
 
 
 AT_SETUP([Bond - adding bond with Redo])
-AT_KEYWORDS([bond add-bond redo])
+AT_KEYWORDS([bond add-bonds redo])
 file=test.pdb
 AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Bond/Add/pre/$file $file], 0, [ignore], [ignore])
 AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --add-bond --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Add/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --add-bonds --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Add/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP

tests/regression/Bond/Remove/testsuite-bond-remove.at

@@ -19 +19 @@
 
 AT_SETUP([Bond - removing bond])
-AT_KEYWORDS([bond remove-bond])
+AT_KEYWORDS([bond remove-bonds])
 file=test.pdb
 AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Bond/Remove/pre/$file $file], 0, [ignore], [ignore])
 AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --remove-bond], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Remove/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --remove-bonds], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Remove/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP
 
 
 AT_SETUP([Bond - removing bond with Undo])
-AT_KEYWORDS([bond remove-bond undo])
+AT_KEYWORDS([bond remove-bonds undo])
 file=test.pdb
 AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Bond/Remove/pre/$file $file], 0, [ignore], [ignore])
 AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --remove-bond --undo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Remove/pre/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --remove-bonds --undo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Remove/pre/$file], 0, [ignore], [ignore])
 AT_CLEANUP
 
 
 AT_SETUP([Bond - removing bond with Redo])
-AT_KEYWORDS([bond remove-bond redo])
+AT_KEYWORDS([bond remove-bonds redo])
 file=test.pdb
 AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Bond/Remove/pre/$file $file], 0, [ignore], [ignore])
 AT_CHECK([chmod +w $file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --remove-bond --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Remove/post/test.pdb], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-id 0 1 --remove-bonds --undo --redo], 0, [ignore], [ignore])
+AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Bond/Remove/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP

tests/regression/Bond/testsuite-bond.at

@@ -20 +20 @@
 # add bond
 m4_include([Bond/Add/testsuite-bond-add.at])
+m4_include([Bond/Add/testsuite-bond-add_multiple.at])
 
 # remove bond
 m4_include([Bond/Remove/testsuite-bond-remove.at])
+m4_include([Bond/Remove/testsuite-bond-remove_multiple.at])