- Timestamp:
- Apr 27, 2011, 9:16:03 AM (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:
- e69c87
- Parents:
- 23b0c2
- Location:
- tests/regression
- Files:
-
- 2 added
- 25 edited
-
Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) (2 diffs)
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Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) (2 diffs)
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Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) (1 diff)
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Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) (1 diff)
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Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) (1 diff)
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Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) (1 diff)
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Atoms/Add/testsuite-atoms-add.at (modified) (1 diff)
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Atoms/ChangeElement/post/test-undo.xyz (added)
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Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) (3 diffs)
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Atoms/Remove/testsuite-atoms-remove.at (modified) (3 diffs)
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Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (modified) (4 diffs)
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Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (modified) (4 diffs)
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Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) (1 diff)
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Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) (4 diffs)
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Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) (1 diff)
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Molecules/BondFile/testsuite-molecules-bond-file.at (modified) (1 diff)
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Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) (1 diff)
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Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) (1 diff)
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Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) (1 diff)
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Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) (1 diff)
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Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) (1 diff)
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Parser/Pcp/testsuite-parser-pcp.at (modified) (2 diffs)
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Parser/Pdb/testsuite-parser-pdb.at (modified) (3 diffs)
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Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) (1 diff)
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Parser/Tremolo/testsuite-parser-tremolo.at (modified) (1 diff)
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Selection/Atoms/AtomById/post/test-undo.xyz (added)
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Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
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tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at
r23b0c2 rcaeeb8 7 7 AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr]) 8 8 AT_CHECK([../../molecuilder -i waterbox.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox_values.dat --bin-output-file waterbox_histogram.dat], 0, [stdout], [stderr]) 9 AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/ $file], 0, [ignore], [ignore])9 AT_CHECK([file=waterbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox_histogram.dat], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP … … 19 19 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3 --select-atoms-inside-sphere 0.2 --position "5.63,5.71,5.71" --select-atoms-molecules --rotate-around-self 180 --axis "0,1,0"], 0, [stdout], [stderr]) 20 20 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox-mirrored_values.dat --bin-output-file waterbox-mirrored_histogram.dat], 0, [stdout], [stderr]) 21 AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/ $file], 0, [ignore], [ignore])21 AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat], 0, [ignore], [ignore]) 22 22 23 23 AT_CLEANUP -
tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at
r23b0c2 rcaeeb8 4 4 AT_KEYWORDS([analysis,correlation]) 5 5 AT_CHECK([../../molecuilder -i emptybox.xyz -o xyz --select-molecules-by-formula H2O --dipole-correlation --bin-start 0 --bin-width 1. --bin-end 359 --output-file emptybox_values.dat --bin-output-file emptybox_histogram.dat], 0, [ignore], [ignore]) 6 AT_CHECK([file=emptybox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-Empty/post/ $file], 0, [ignore], [ignore])6 AT_CHECK([file=emptybox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-Empty/post/emptybox_histogram.dat], 0, [ignore], [ignore]) 7 7 AT_CLEANUP 8 8 … … 12 12 AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --fill-void hydrogen.xyz --distances "3.1,3.1,3.1" --DoRotate 0], 0, [stdout], [stderr]) 13 13 AT_CHECK([../../molecuilder -i hydrogenbox.xyz -o xyz --select-molecules-by-formula H2O --dipole-correlation --bin-start 0 --bin-width 1. --bin-end 359 --output-file hydrogenbox_values.dat --bin-output-file hydrogenbox_histogram.dat], 0, [stdout], [stderr]) 14 AT_CHECK([file=hydrogenbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-Empty/post/ $file], 0, [ignore], [ignore])14 AT_CHECK([file=hydrogenbox_histogram.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/AngularDipoleCorrelation-Empty/post/hydrogenbox_histogram.dat], 0, [ignore], [ignore]) 15 15 AT_CLEANUP -
tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at
r23b0c2 rcaeeb8 6 6 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0) 7 7 AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr]) 8 #AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/ $file], 0, [ignore], [ignore])9 AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/ $file], 0, [ignore], [ignore])8 #AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/output-5.csv], 0, [ignore], [ignore]) 9 AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/bin_output-5.csv], 0, [ignore], [ignore]) 10 10 11 11 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0) 12 12 AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr]) 13 #AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/ $file], 0, [ignore], [ignore])14 AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/ $file], 0, [ignore], [ignore])13 #AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/output-10.csv], 0, [ignore], [ignore]) 14 AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/bin_output-10.csv], 0, [ignore], [ignore]) 15 15 16 16 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/pre/test.conf .], 0) 17 17 AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr]) 18 #AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/ $file], 0, [ignore], [ignore])19 AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/ $file], 0, [ignore], [ignore])18 #AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/output-20.csv], 0, [ignore], [ignore]) 19 AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation-RangeTest/post/bin_output-20.csv], 0, [ignore], [ignore]) 20 20 21 21 AT_CLEANUP -
tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at
r23b0c2 rcaeeb8 7 7 AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr]) 8 8 AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore]) 9 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation/post/ $file], 0, [ignore], [ignore])10 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation/post/ $file], 0, [ignore], [ignore])9 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation/post/output.csv], 0, [ignore], [ignore]) 10 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PairCorrelation/post/bin_output.csv], 0, [ignore], [ignore]) 11 11 12 12 AT_CLEANUP -
tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at
r23b0c2 rcaeeb8 7 7 AT_CHECK([../../molecuilder -i test.conf -v 7 --select-all-molecules --point-correlation --elements 1 --position "10., 10., 10." --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr]) 8 8 AT_CHECK([fgrep "Begin of CorrelationToPoint" stdout], 0, [ignore], [ignore]) 9 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/post/ $file], 0, [ignore], [ignore])10 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/post/ $file], 0, [ignore], [ignore])9 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/post/output.csv], 0, [ignore], [ignore]) 10 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/PointCorrelation/post/bin_output.csv], 0, [ignore], [ignore]) 11 11 12 12 AT_CLEANUP -
tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at
r23b0c2 rcaeeb8 7 7 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]) 8 8 AT_CHECK([fgrep "Begin of CorrelationToSurface" stdout], 0, [ignore], [ignore]) 9 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/ $file], 0, [ignore], [ignore])10 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/ $file], 0, [ignore], [ignore])9 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/output.csv], 0, [ignore], [ignore]) 10 AT_CHECK([file=bin_output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/SurfaceCorrelation/post/bin_output.csv], 0, [ignore], [ignore]) 11 11 12 12 AT_CLEANUP -
tests/regression/Atoms/Add/testsuite-atoms-add.at
r23b0c2 rcaeeb8 4 4 AT_KEYWORDS([atoms]) 5 5 AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore]) 6 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])7 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])8 AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])9 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])10 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])6 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.conf], 0, [ignore], [ignore]) 7 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.data], 0, [ignore], [ignore]) 8 AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.in], 0, [ignore], [ignore]) 9 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.pdb], 0, [ignore], [ignore]) 10 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.xyz], 0, [ignore], [ignore]) 11 11 AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore]) 12 AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])12 AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/empty.conf], 0, [ignore], [ignore]) 13 13 AT_CLEANUP 14 14 AT_SETUP([Atoms - adding atom with Undo/Redo]) 15 15 AT_KEYWORDS([atoms]) 16 16 AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10." --undo --redo], 0, [ignore], [ignore]) 17 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])18 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])19 AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])20 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])21 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/ $file], 0, [ignore], [ignore])17 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.conf], 0, [ignore], [ignore]) 18 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.data], 0, [ignore], [ignore]) 19 AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.in], 0, [ignore], [ignore]) 20 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.pdb], 0, [ignore], [ignore]) 21 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Add/post/test.xyz], 0, [ignore], [ignore]) 22 22 AT_CLEANUP 23 23 -
tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at
r23b0c2 rcaeeb8 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -E 6 ], 0, [ignore], [ignore]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/ $file], 0, [ignore], [ignore])10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore]) 11 11 12 12 file=test.xyz … … 14 14 AT_CHECK([chmod u+w $file], 0) 15 15 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore]) 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/p re/$file], 0, [ignore], [ignore])16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/test-undo.xyz], 0, [ignore], [ignore]) 17 17 18 18 file=test.xyz … … 20 20 AT_CHECK([chmod u+w $file], 0) 21 21 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/ $file], 0, [ignore], [ignore])22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore]) 23 23 24 24 AT_CLEANUP -
tests/regression/Atoms/Remove/testsuite-atoms-remove.at
r23b0c2 rcaeeb8 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file -o mpqc pcp xyz --select-atom-by-id 0 -r], 0, [ignore], [ignore]) 10 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/ $file], 0, [ignore], [ignore])11 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/ $file], 0, [ignore], [ignore])12 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/ $file], 0, [ignore], [ignore])10 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.conf], 0, [ignore], [ignore]) 11 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.in], 0, [ignore], [ignore]) 12 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.xyz], 0, [ignore], [ignore]) 13 13 14 14 file=test.conf … … 16 16 AT_CHECK([chmod u+w $file], 0) 17 17 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo], 0, [ignore], [ignore]) 18 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/ $file], 0, [ignore], [ignore])18 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf], 0, [ignore], [ignore]) 19 19 20 20 file=test.conf … … 22 22 AT_CHECK([chmod u+w $file], 0) 23 23 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo --redo], 0, [ignore], [ignore]) 24 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/ $file], 0, [ignore], [ignore])24 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/Remove/post/test.conf], 0, [ignore], [ignore]) 25 25 26 26 AT_CLEANUP -
tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at
r23b0c2 rcaeeb8 9 9 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr]) 10 10 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 11 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/ $file], 0, [ignore], [ignore])11 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 12 12 13 13 file=test-cuboid.xyz … … 16 16 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr]) 17 17 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 18 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/ $file], 0, [ignore], [ignore])18 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 19 19 AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 20 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/ $file], 0, [ignore], [ignore])20 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test.xyz-sorted], 0, [ignore], [ignore]) 21 21 22 22 file=test.xyz … … 31 31 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr]) 32 32 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 33 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/ $file], 0, [ignore], [ignore])33 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 34 34 35 35 file=test.xyz … … 44 44 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr]) 45 45 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 46 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/ $file], 0, [ignore], [ignore])46 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 47 47 AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 48 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/ $file], 0, [ignore], [ignore])48 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideCuboid/post/test.xyz-sorted], 0, [ignore], [ignore]) 49 49 50 50 AT_CLEANUP -
tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at
r23b0c2 rcaeeb8 9 9 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr]) 10 10 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 11 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/ $file], 0, [ignore], [ignore])11 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 12 12 13 13 file=test-sphere.xyz … … 16 16 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr]) 17 17 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore]) 18 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/ $file], 0, [ignore], [ignore])18 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore]) 19 19 AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 20 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/ $file], 0, [ignore], [ignore])20 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test.xyz-sorted], 0, [ignore], [ignore]) 21 21 22 22 file=test.xyz … … 31 31 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr]) 32 32 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 33 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/ $file], 0, [ignore], [ignore])33 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 34 34 35 35 file=test.xyz … … 44 44 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr]) 45 45 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore]) 46 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/ $file], 0, [ignore], [ignore])46 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore]) 47 47 AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 48 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/ $file], 0, [ignore], [ignore])48 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/RemoveInsideSphere/post/test.xyz-sorted], 0, [ignore], [ignore]) 49 49 50 50 AT_CLEANUP -
tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at
r23b0c2 rcaeeb8 6 6 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/SaveSelectedAtoms/pre/test.xyz .], 0) 7 7 AT_CHECK([../../molecuilder -i test.xyz --select-atom-by-id 0 --save-selected-atoms testsave.xyz], 0, [stdout], [stderr]) 8 AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/SaveSelectedAtoms/post/ $file], 0, [ignore], [ignore])8 AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Atoms/SaveSelectedAtoms/post/testsave.xyz], 0, [ignore], [ignore]) 9 9 10 10 AT_CLEANUP -
tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at
r23b0c2 rcaeeb8 9 9 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore]) 10 10 AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 11 AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/ $file| grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])11 AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore]) 12 12 AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore]) 13 13 … … 17 17 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore]) 18 18 AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 19 AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/ $file| grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])19 AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore]) 20 20 AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore]) 21 21 … … 25 25 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore]) 26 26 AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 27 AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/ $file| grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])27 AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore]) 28 28 AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore]) 29 29 … … 33 33 AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore]) 34 34 AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 35 AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/ $file| grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])35 AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore]) 36 36 AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore]) 37 37 -
tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at
r23b0c2 rcaeeb8 9 9 AT_CHECK([chmod u+w $file], 0) 10 10 AT_CHECK([../../molecuilder -i $file -v 3 --select-molecule-by-id 0 -u 1.3], 0, [stdout], [stderr]) 11 AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/SuspendInWater/post/ $file], 0, [ignore], [ignore])11 AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore]) 12 12 13 13 AT_CLEANUP -
tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at
r23b0c2 rcaeeb8 8 8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/test.dbond .], 0) 9 9 AT_CHECK([../../molecuilder -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 0], 0, [stdout], [stderr]) 10 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/post/ $file], 0, [ignore], [ignore])10 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore]) 11 11 12 12 AT_CLEANUP -
tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at
r23b0c2 rcaeeb8 7 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveAdjacency/pre/test.conf $file], 0) 8 8 AT_CHECK([../../molecuilder -i $file -v 1 --select-all-atoms --create-adjacency --select-molecule-by-id 0 -J test.adj], 0, [stdout], [stderr]) 9 AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveAdjacency/post/ $file], 0, [ignore], [ignore])9 AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveAdjacency/post/test.adj], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP -
tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at
r23b0c2 rcaeeb8 7 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveBonds/pre/test.conf $file], 0) 8 8 AT_CHECK([../../molecuilder -i $file -v 1 --select-all-atoms --create-adjacency --select-molecule-by-id 0 -j test.dbond], 0, [stdout], [stderr]) 9 AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveBonds/post/ $file], 0, [ignore], [ignore])9 AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveBonds/post/test.dbond], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP -
tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at
r23b0c2 rcaeeb8 7 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveSelectedMolecules/pre/test.xyz $file], 0) 8 8 AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-order 1 -s testsave.xyz], 0, [stdout], [stderr]) 9 AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveSelectedMolecules/post/ $file], 0, [ignore], [ignore])9 AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveSelectedMolecules/post/testsave.xyz], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP -
tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at
r23b0c2 rcaeeb8 7 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveTemperature/pre/test.conf $file], 0) 8 8 AT_CHECK([../../molecuilder -i $file --select-all-atoms --save-temperature test.ekin], 0, [stdout], [stderr]) 9 AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveTemperature/post/ $file], 0, [ignore], [ignore])9 AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveTemperature/post/test.ekin], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP -
tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at
r23b0c2 rcaeeb8 26 26 AT_CHECK([pwd],[ignore],[ignore]) 27 27 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore]) 28 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/ $file], 0, [ignore], [ignore])28 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore]) 29 29 AT_CLEANUP 30 30 -
tests/regression/Parser/Pcp/testsuite-parser-pcp.at
r23b0c2 rcaeeb8 16 16 17 17 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/test.conf], 0, [ignore], [ignore]) 18 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/ $file], 0, [ignore], [ignore])18 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/test.conf], 0, [ignore], [ignore]) 19 19 20 20 AT_CLEANUP … … 34 34 35 35 AT_CHECK([../../molecuilder -i testmulti.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/pre/testmulti.conf], 0, [ignore], [ignore]) 36 AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/ $file], 0, [ignore], [ignore])36 AT_CHECK([file=testmulti.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pcp/post/testmulti.conf], 0, [ignore], [ignore]) 37 37 38 38 AT_CLEANUP -
tests/regression/Parser/Pdb/testsuite-parser-pdb.at
r23b0c2 rcaeeb8 10 10 AT_KEYWORDS([parser,pdb]) 11 11 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test.pdb], 0, [ignore], [ignore]) 12 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/ $file], 0, [ignore], [ignore])12 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test.pdb], 0, [ignore], [ignore]) 13 13 AT_CLEANUP 14 14 … … 16 16 AT_KEYWORDS([parser,pdb]) 17 17 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/test_conect.pdb], 0, [ignore], [ignore]) 18 AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/ $file], 0, [ignore], [ignore])18 AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore]) 19 19 AT_CLEANUP 20 20 … … 22 22 AT_KEYWORDS([parser,pdb]) 23 23 AT_CHECK([../../molecuilder -v 4 -i testmulti.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti.pdb], 0, [ignore], [ignore]) 24 AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/ $file], 0, [ignore], [ignore])24 AT_CHECK([file=testmulti.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/testmulti.pdb], 0, [ignore], [ignore]) 25 25 AT_CHECK([../../molecuilder -v 4 -i testmulti2.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/pre/testmulti2.pdb], 0, [ignore], [ignore]) 26 AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/ $file], 0, [ignore], [ignore])26 AT_CHECK([file=testmulti2.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Pdb/post/testmulti2.pdb], 0, [ignore], [ignore]) 27 27 AT_CLEANUP 28 28 -
tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at
r23b0c2 rcaeeb8 30 30 31 31 AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i test.data -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/pre/test.xyz], 0, [ignore], [ignore]) 32 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/ $file], 0, [ignore], [ignore])32 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo-Potentials/post/test.data], 0, [ignore], [ignore]) 33 33 34 34 AT_CLEANUP -
tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at
r23b0c2 rcaeeb8 38 38 39 39 AT_CHECK([../../molecuilder -i test.xyz -o tremolo -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/pre/test.xyz], 0, [ignore], [ignore]) 40 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/ $file], 0, [ignore], [ignore])40 AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Tremolo/post/test.data], 0, [ignore], [ignore]) 41 41 42 42 AT_CLEANUP -
tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at
r23b0c2 rcaeeb8 11 11 AT_CHECK([chmod u+w $file], 0) 12 12 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id ${i} -r], [], [ignore], [ignore]) 13 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/ $file])13 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/id${i}_missing.xyz]) 14 14 # normal 15 15 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file]) 16 16 AT_CHECK([chmod u+w $file], 0) 17 17 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id ${i} --undo -r], [], [ignore], [ignore]) 18 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/p re/test.xyz])18 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/test-undo.xyz]) 19 19 # redo 20 20 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file]) 21 21 AT_CHECK([chmod u+w $file], 0) 22 22 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-id ${i} --undo --redo -r], [], [ignore], [ignore]) 23 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/ $file])23 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/id${i}_missing.xyz]) 24 24 ((i+=1)) 25 25 done … … 36 36 AT_CHECK([chmod u+w $file], 0) 37 37 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} -r], [], [ignore], [ignore]) 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/ $file])38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/id${i}_present.xyz]) 39 39 # normal 40 40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/pre/test.xyz $file]) … … 46 46 AT_CHECK([chmod u+w $file], 0) 47 47 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-id ${i} --undo --redo -r], [], [ignore], [ignore]) 48 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/ $file])48 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomById/post/id${i}_present.xyz]) 49 49 ((i+=1)) 50 50 done
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