Changeset 49c059 for tests/regression
- Timestamp:
- Mar 2, 2011, 9:53:08 PM (14 years ago)
- 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:
- 2fa1dc
- Parents:
- 1a4d4fe
- git-author:
- Frederik Heber <heber@…> (02/25/11 22:15:31)
- git-committer:
- Frederik Heber <heber@…> (03/02/11 21:53:08)
- Location:
- tests/regression
- Files:
-
- 5 edited
- 2 moved
-
Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) (1 diff)
-
Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) (1 diff)
-
Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified) (4 diffs)
-
Selection/Molecules/MoleculeById/post/id4_missing.xyz (moved) (moved from tests/regression/Selection/Molecules/MoleculeById/post/id5_missing.xyz )
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Selection/Molecules/MoleculeById/post/water_id4.xyz (moved) (moved from tests/regression/Selection/Molecules/MoleculeById/post/water_id5.xyz )
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Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at (modified) (2 diffs)
-
Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at (modified) (2 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at
r1a4d4fe r49c059 4 4 AT_KEYWORDS([analysis,correlation]) 5 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/pre/test.conf .], 0) 6 AT_CHECK([../../molecuilder -i test.conf -v 3 -I --select-all-molecules --unselect-molecules-by-formula C3H8 --surface-correlation --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 1], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder -i test.conf -v 3 -I --select-all-molecules --unselect-molecules-by-formula C3H8 --surface-correlation --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 0], 0, [stdout], [stderr]) 7 7 AT_CHECK([fgrep "Begin of CorrelationToSurface" stdout], 0, [ignore], [ignore]) 8 8 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/$file], 0, [ignore], [ignore]) -
tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at
r1a4d4fe r49c059 2 2 3 3 AT_SETUP([Fragmentation - Fragmentation]) 4 AT_KEYWORDS([fragmentation]) 4 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/pre/test.conf .], 0) 5 AT_CHECK([../../molecuilder -i test.conf -v 1 --select-all-atoms --create-adjacency --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], 0, [ignore], [ignore]) 6 AT_CHECK([../../molecuilder -i test.conf -v 1 -I --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], 0, [ignore], [ignore]) 7 #AT_CHECK([diff BondFragment0.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/post/BondFragment0.conf], 0, [ignore], [ignore]) 8 #AT_CHECK([diff BondFragment1.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/post/BondFragment1.conf], 0, [ignore], [ignore]) 9 #AT_CHECK([diff BondFragment2.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/post/BondFragment2.conf], 0, [ignore], [ignore]) 10 #AT_CHECK([diff BondFragment3.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/post/BondFragment3.conf], 0, [ignore], [ignore]) 11 #AT_CHECK([diff BondFragment4.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/FragmentMolecule/post/BondFragment4.conf], 0, [ignore], [ignore]) 6 12 AT_CHECK([ls -l BondFragment*.conf | wc -l], 0, [5 7 13 ], [ignore]) -
tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at
r1a4d4fe r49c059 4 4 AT_KEYWORDS([selection]) 5 5 file=molecule1.xyz 6 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 7 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms -r], 0, [stdout], [stderr]) 8 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 9 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 10 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms --undo -r], 0, [stdout], [stderr]) 11 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz], 0, [ignore], [ignore]) 12 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 13 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 0 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 14 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 15 file=molecule0.xyz 6 16 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 7 17 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms -r], 0, [stdout], [stderr]) … … 13 23 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 14 24 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 15 file=molecule0.xyz16 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)17 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 2 --select-molecules-atoms -r], 0, [stdout], [stderr])18 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore])19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)20 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 2 --select-molecules-atoms --undo -r], 0, [stdout], [stderr])21 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz], 0, [ignore], [ignore])22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)23 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 2 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])24 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore])25 25 AT_CLEANUP 26 26 … … 28 28 AT_KEYWORDS([selection]) 29 29 file=molecule0.xyz 30 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 31 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms -r], 0, [stdout], [stderr]) 32 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 33 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 34 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr]) 35 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore]) 36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 37 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 39 file=molecule1.xyz 30 40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 31 41 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms -r], 0, [stdout], [stderr]) … … 37 47 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 38 48 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore]) 39 file=molecule1.xyz40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)41 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 2 --unselect-molecules-atoms -r], 0, [stdout], [stderr])42 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore])43 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)44 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 2 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr])45 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore])46 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)47 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 2 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])48 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AllAtomsOfMolecule/post/$file], 0, [ignore], [ignore])49 49 AT_CLEANUP -
tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at
r1a4d4fe r49c059 9 9 m4_include(CheckCommand.sh) 10 10 # the tests 11 check_command_output $srcpath $srcfile "water_id 5.xyz" "-I --select-molecule-by-id 5 -s water_id5.xyz"12 mv water_id 5.xyz water_id5_a.xyz13 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 5--undo -s empty.xyz"14 check_command_output $srcpath $srcfile "water_id 5.xyz" "-I --select-molecule-by-id 5 --undo --redo -s water_id5.xyz"15 mv water_id 5.xyz water_id5_b.xyz16 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id 5_a.xyz water_id5_b.xyz], 0, [ignore], [ignore])11 check_command_output $srcpath $srcfile "water_id4.xyz" "-I --select-molecule-by-id 4 -s water_id4.xyz" 12 mv water_id4.xyz water_id4_a.xyz 13 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 4 --undo -s empty.xyz" 14 check_command_output $srcpath $srcfile "water_id4.xyz" "-I --select-molecule-by-id 4 --undo --redo -s water_id4.xyz" 15 mv water_id4.xyz water_id4_b.xyz 16 AT_CHECK([diff -I '.*Created by molecuilder.*' water_id4_a.xyz water_id4_b.xyz], 0, [ignore], [ignore]) 17 17 AT_CLEANUP 18 18 … … 24 24 m4_include(CheckCommand.sh) 25 25 # the tests 26 check_command_output $srcpath $srcfile "id 5_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-id 5 -s id5_missing.xyz"27 mv id 5_missing.xyz id5_missing_a.xyz28 check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --unselect-molecule-by-id 5--undo -s box.xyz"29 check_command_output $srcpath $srcfile "id 5_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-id 5 --undo --redo -s id5_missing.xyz"30 mv id 5_missing.xyz id5_missing_b.xyz31 AT_CHECK([diff -I '.*Created by molecuilder.*' id 5_missing_a.xyz id5_missing_b.xyz], 0, [ignore], [ignore])26 check_command_output $srcpath $srcfile "id4_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-id 4 -s id4_missing.xyz" 27 mv id4_missing.xyz id4_missing_a.xyz 28 check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --unselect-molecule-by-id 4 --undo -s box.xyz" 29 check_command_output $srcpath $srcfile "id4_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-id 4 --undo --redo -s id4_missing.xyz" 30 mv id4_missing.xyz id4_missing_b.xyz 31 AT_CHECK([diff -I '.*Created by molecuilder.*' id4_missing_a.xyz id4_missing_b.xyz], 0, [ignore], [ignore]) 32 32 AT_CLEANUP -
tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at
r1a4d4fe r49c059 8 8 m4_include(CheckCommand.sh) 9 9 # the tests 10 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-id 1--select-molecules-by-name water -s water.xyz"10 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name water -s water.xyz" 11 11 mv water.xyz water_a.xyz 12 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-id 1--select-molecules-by-name water --undo -s empty.xyz"13 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-id 1--select-molecules-by-name water --undo --redo -s water.xyz"12 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name water --undo -s empty.xyz" 13 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecule-by-id 0 --select-molecules-by-name water --undo --redo -s water.xyz" 14 14 mv water.xyz water_b.xyz 15 15 AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore]) … … 23 23 m4_include(CheckCommand.sh) 24 24 # the tests 25 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 1--change-molname \"water\" --unselect-molecules-by-name water -s empty.xyz"25 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name water -s empty.xyz" 26 26 mv empty.xyz empty_a.xyz 27 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 1--change-molname \"water\" --unselect-molecules-by-name water --undo -s water.xyz"28 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 1--change-molname \"water\" --unselect-molecules-by-name water --undo --redo -s empty.xyz"27 check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name water --undo -s water.xyz" 28 check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 0 --change-molname \"water\" --unselect-molecules-by-name water --undo --redo -s empty.xyz" 29 29 mv empty.xyz empty_b.xyz 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' empty_a.xyz empty_b.xyz], 0, [ignore], [ignore])
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