Changeset b9bfa6 for tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at

Timestamp:

Feb 4, 2011, 7:11:51 PM (14 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:

0a2b34

Parents:

967b3c

git-author:

Frederik Heber <heber@…> (02/02/11 14:09:44)

git-committer:

Frederik Heber <heber@…> (02/04/11 19:11:51)

Message:

Changed regression testsuite structure of Selection/Atoms and ../Molecules.

• all numbered test cases now have meaningful names.
• (Un)Selection/Molecule action renames: by-formula and by-name have plural molecules (they can select multiple ones), by-id is singular.
• renamed token of AtomAction/RotateAroundOriginByAngleAction: rotate-origin -> rotate-around-origin.
• TESTFIX: Analysis/AngularDipoleCorrelation-Empty due to renaming of molecule_s_-by-formula
• TESTFIX: Analysis/SurfaceCorrelation due to renaming of molecule_s_-by_formula

File:

• tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at (moved) (moved from tests/regression/Selection/Molecules/testsuite-selection-molecules-by-formula.at ) (2 diffs)

tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at

@@ -5 +5 @@
 AT_KEYWORDS([selection,molecule])
 # some variables before
-srcpath="Selection/Molecules/3"
+srcpath="Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 m4_include(CheckCommand.sh)
 # the tests
-check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-formula H2O -s water.xyz"
+check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecules-by-formula H2O -s water.xyz"
 mv water.xyz water_a.xyz
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula H2O --undo -s empty.xyz"
-check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-formula H2O --undo --redo -s water.xyz"
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula H2O --undo -s empty.xyz"
+check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecules-by-formula H2O --undo --redo -s water.xyz"
 mv water.xyz water_b.xyz
 AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
 
-check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecule-by-formula C2H5(OH) -s ethanol.xyz"
+check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecules-by-formula C2H5(OH) -s ethanol.xyz"
 mv ethanol.xyz ethanol_a.xyz
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula C2H5(OH) --undo -s empty.xyz"
-check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecule-by-formula C2H5(OH) --undo --redo -s ethanol.xyz"
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula C2H5(OH) --undo -s empty.xyz"
+check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecules-by-formula C2H5(OH) --undo --redo -s ethanol.xyz"
 mv ethanol.xyz ethanol_b.xyz
 AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_a.xyz ethanol_b.xyz], 0, [ignore], [ignore])
 
-check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecule-by-formula C6H6 -s benzene.xyz"
+check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecules-by-formula C6H6 -s benzene.xyz"
 mv benzene.xyz benzene_a.xyz
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula C6H6 --undo -s empty.xyz"
-check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecule-by-formula C6H6 --undo --redo -s benzene.xyz"
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula C6H6 --undo -s empty.xyz"
+check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecules-by-formula C6H6 --undo --redo -s benzene.xyz"
 mv benzene.xyz benzene_b.xyz
 AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_a.xyz benzene_b.xyz], 0, [ignore], [ignore])
@@ -34 +34 @@
 AT_KEYWORDS([selection,molecule])
 # some variables before
-srcpath="Selection/Molecules/3"
+srcpath="Selection/Molecules/MoleculeByFormula"
 srcfile=mix.xyz
 m4_include(CheckCommand.sh)
 # the tests
-check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O -s water_missing.xyz"
+check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O -s water_missing.xyz"
 mv water_missing.xyz water_missing_a.xyz
-check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O --undo -s mix.xyz"
-check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O --undo --redo -s water_missing.xyz"
+check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s mix.xyz"
+check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s water_missing.xyz"
 mv water_missing.xyz water_missing_b.xyz
 AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
 
-check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) -s ethanol_missing.xyz"
+check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) -s ethanol_missing.xyz"
 mv ethanol_missing.xyz ethanol_missing_a.xyz
-check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) --undo -s mix.xyz"
-check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) --undo --redo -s ethanol_missing.xyz"
+check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) --undo -s mix.xyz"
+check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) --undo --redo -s ethanol_missing.xyz"
 mv ethanol_missing.xyz ethanol_missing_b.xyz
 AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_missing_a.xyz ethanol_missing_b.xyz], 0, [ignore], [ignore])
 
-check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 -s benzene_missing.xyz"
+check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 -s benzene_missing.xyz"
 mv benzene_missing.xyz benzene_missing_a.xyz
-check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 --undo -s mix.xyz"
-check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 --undo --redo -s benzene_missing.xyz"
+check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s mix.xyz"
+check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s benzene_missing.xyz"
 mv benzene_missing.xyz benzene_missing_b.xyz
 AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_missing_a.xyz benzene_missing_b.xyz], 0, [ignore], [ignore])