Changeset 7db9bd for tests/regression/Molecules
- Timestamp:
- Oct 5, 2011, 9:16:10 AM (13 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:
- b4e3fe
- Parents:
- 740d40
- git-author:
- Frederik Heber <heber@…> (10/04/11 11:59:19)
- git-committer:
- Frederik Heber <heber@…> (10/05/11 09:16:10)
- Location:
- tests/regression/Molecules
- Files:
-
- 14 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/test.conf $file], 0)8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/test.dbond .], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0) 8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/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/test.pdb], 0, [ignore], [ignore])10 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore]) 11 11 12 12 AT_CLEANUP … … 18 18 19 19 file=test.conf 20 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/test.conf $file], 0)21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/test.dbond .], 0)20 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0) 21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0) 22 22 AT_CHECK([../../molecuilder -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 0 --undo], 0, [stdout], [stderr]) 23 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])23 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore]) 24 24 25 25 AT_CLEANUP … … 31 31 32 32 file=test.conf 33 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/test.conf $file], 0)34 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/test.dbond .], 0)33 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0) 34 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0) 35 35 AT_CHECK([../../molecuilder -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 0 --undo --redo], 0, [stdout], [stderr]) 36 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])36 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore]) 37 37 38 38 AT_CLEANUP -
tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at
r740d40 r7db9bd 5 5 6 6 file=silica.pov1.0000.pdb 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.dbond.0000 .], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0) 8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.dbond.0000 .], 0) 9 9 AT_CHECK([chmod u+w $file], 0) 10 10 AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1], 0, [stdout], [stderr]) … … 20 20 21 21 file=silica.pov1.0000.pdb 22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)23 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.dbond.0000 .], 0)22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0) 23 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.dbond.0000 .], 0) 24 24 AT_CHECK([chmod u+w $file], 0) 25 25 AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1 --undo], 0, [stdout], [stderr]) … … 35 35 36 36 file=silica.pov1.0000.pdb 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.dbond.0000 .], 0)37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0) 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/silica.dbond.0000 .], 0) 39 39 AT_CHECK([chmod u+w $file], 0) 40 40 AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1 --undo --redo], 0, [stdout], [stderr]) -
tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at
r740d40 r7db9bd 5 5 6 6 file=test-copy.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore]) 11 11 12 12 file=tensid.data 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.data $file], 0)14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.potentials .], 0)13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0) 14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0) 15 15 AT_CHECK([chmod u+w $file], 0) 16 16 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr]) 17 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])17 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore]) 18 18 19 19 AT_CLEANUP … … 24 24 25 25 file=test-copy.xyz 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz $file], 0)26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0) 27 27 AT_CHECK([chmod u+w $file], 0) 28 28 AT_CHECK([../../molecuilder -i $file --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr]) 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/post/test-undo.xyz], 0, [ignore], [ignore])29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-undo.xyz], 0, [ignore], [ignore]) 30 30 31 31 file=tensid.data 32 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.data $file], 0)33 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.potentials .], 0)32 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0) 33 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0) 34 34 AT_CHECK([chmod u+w $file], 0) 35 35 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr]) 36 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/post/tensid-undo.data], 0, [ignore], [ignore])36 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid-undo.data], 0, [ignore], [ignore]) 37 37 38 38 AT_CLEANUP … … 43 43 44 44 file=test-copy.xyz 45 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz $file], 0)45 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0) 46 46 AT_CHECK([chmod u+w $file], 0) 47 47 AT_CHECK([../../molecuilder -i $file --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr]) 48 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])48 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore]) 49 49 50 50 file=tensid.data 51 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.data $file], 0)52 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.potentials .], 0)51 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0) 52 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0) 53 53 AT_CHECK([chmod u+w $file], 0) 54 54 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr]) 55 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])55 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore]) 56 56 57 57 AT_CLEANUP -
tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/LinearInterpolationofTrajectories/pre/test.conf $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/LinearInterpolationofTrajectories/pre/test.conf $file], 0) 8 8 AT_CHECK([../../molecuilder -i $file --select-all-atoms --linear-interpolation-of-trajectories --start-step 0 --interpolation-steps 9 --end-step 1 --id-mapping 1 -S teststep.conf], 0, [stdout], [stderr]) 9 9 AT_CHECK([fgrep -c 'Ion_Type1_1' teststep.conf], 0, [10 10 10 ], [ignore]) 11 AT_CHECK([diff teststep.conf ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/LinearInterpolationofTrajectories/post/teststep.conf], 0, [ignore], [ignore])11 AT_CHECK([diff teststep.conf ${abs_top_srcdir}/tests/regression/Molecules/LinearInterpolationofTrajectories/post/teststep.conf], 0, [ignore], [ignore]) 12 12 13 13 AT_CLEANUP -
tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at
r740d40 r7db9bd 5 5 6 6 file=test.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 90. --position "0,0,1"], 0, [stdout], [stderr]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 11 11 12 12 file=test.xyz 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 14 14 AT_CHECK([chmod u+w $file], 0) 15 15 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 180. --position "0,0,1"], 0, [stdout], [stderr]) 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 17 17 18 18 file=test.xyz 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 20 20 AT_CHECK([chmod u+w $file], 0) 21 21 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 360. --position "0,0,1"], 0, [stdout], [stderr]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])23 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 23 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 24 24 25 25 file=test.xyz 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 27 27 AT_CHECK([chmod u+w $file], 0) 28 28 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 20. --position "1,2,1"], 0, [stdout], [stderr]) 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 30 30 31 31 AT_CLEANUP … … 36 36 37 37 file=test.xyz 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 39 39 AT_CHECK([chmod u+w $file], 0) 40 40 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 90. --position "0,0,1" --undo], 0, [stdout], [stderr]) 41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 42 42 43 43 file=test.xyz 44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 45 45 AT_CHECK([chmod u+w $file], 0) 46 46 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 180. --position "0,0,1" --undo], 0, [stdout], [stderr]) 47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 48 48 49 49 file=test.xyz 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 51 51 AT_CHECK([chmod u+w $file], 0) 52 52 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 360. --position "0,0,1" --undo], 0, [stdout], [stderr]) 53 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])53 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 54 54 55 55 file=test.xyz 56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 57 57 AT_CHECK([chmod u+w $file], 0) 58 58 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 20. --position "1,2,1" --undo], 0, [stdout], [stderr]) 59 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])59 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 60 60 61 61 AT_CLEANUP … … 66 66 67 67 file=test.xyz 68 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)68 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 69 69 AT_CHECK([chmod u+w $file], 0) 70 70 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 90. --position "0,0,1" --undo --redo], 0, [stdout], [stderr]) 71 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])71 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 72 72 73 73 file=test.xyz 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 75 75 AT_CHECK([chmod u+w $file], 0) 76 76 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 180. --position "0,0,1" --undo --redo], 0, [stdout], [stderr]) 77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 78 78 79 79 file=test.xyz 80 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)80 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 81 81 AT_CHECK([chmod u+w $file], 0) 82 82 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 360. --position "0,0,1" --undo --redo], 0, [stdout], [stderr]) 83 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])84 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])83 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 84 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore]) 85 85 86 86 file=test.xyz 87 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)87 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0) 88 88 AT_CHECK([chmod u+w $file], 0) 89 89 AT_CHECK([../../molecuilder -i $file --select-all-atoms --rotate-around-origin 20. --position "1,2,1" --undo --redo], 0, [stdout], [stderr]) 90 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])90 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 91 91 92 92 AT_CLEANUP -
tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at
r740d40 r7db9bd 5 5 6 6 file=test.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 90. --axis "0,0,1"], 0, [stdout], [stderr]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore])10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 11 11 12 12 file=test.xyz 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 14 14 AT_CHECK([chmod u+w $file], 0) 15 15 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 180. --axis "0,0,1"], 0, [stdout], [stderr]) 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore])16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 17 17 18 18 file=test.xyz 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 20 20 AT_CHECK([chmod u+w $file], 0) 21 21 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 360. --axis "0,0,1"], 0, [stdout], [stderr]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore])23 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 23 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 24 24 25 25 file=test.xyz 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 27 27 AT_CHECK([chmod u+w $file], 0) 28 28 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 20. --axis "1,2,1"], 0, [stdout], [stderr]) 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 30 30 31 31 AT_CLEANUP … … 36 36 37 37 file=test.xyz 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 39 39 AT_CHECK([chmod u+w $file], 0) 40 40 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 90. --axis "0,0,1" --undo], 0, [stdout], [stderr]) 41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 42 42 43 43 file=test.xyz 44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 45 45 AT_CHECK([chmod u+w $file], 0) 46 46 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 180. --axis "0,0,1" --undo], 0, [stdout], [stderr]) 47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 48 48 49 49 file=test.xyz 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 51 51 AT_CHECK([chmod u+w $file], 0) 52 52 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 360. --axis "0,0,1" --undo], 0, [stdout], [stderr]) 53 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])53 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 54 54 55 55 file=test.xyz 56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 57 57 AT_CHECK([chmod u+w $file], 0) 58 58 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 20. --axis "1,2,1" --undo], 0, [stdout], [stderr]) 59 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])59 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 60 60 61 61 AT_CLEANUP … … 66 66 67 67 file=test.xyz 68 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)68 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 69 69 AT_CHECK([chmod u+w $file], 0) 70 70 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 90. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr]) 71 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore])71 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 72 72 73 73 file=test.xyz 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 75 75 AT_CHECK([chmod u+w $file], 0) 76 76 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 180. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr]) 77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore])77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 78 78 79 79 file=test.xyz 80 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)80 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 81 81 AT_CHECK([chmod u+w $file], 0) 82 82 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 360. --axis "0,0,1" --undo --redo], 0, [stdout], [stderr]) 83 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore])84 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])83 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 84 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore]) 85 85 86 86 file=test.xyz 87 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)87 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/pre/test.xyz $file], 0) 88 88 AT_CHECK([chmod u+w $file], 0) 89 89 AT_CHECK([../../molecuilder -i $file --select-all-molecules --rotate-around-self 20. --axis "1,2,1" --undo --redo], 0, [stdout], [stderr]) 90 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])90 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 91 91 92 92 AT_CLEANUP -
tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at
r740d40 r7db9bd 5 5 6 6 file=test-rotated-z90.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 11 11 12 12 file=test-rotated-z180.xyz 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0) 14 14 AT_CHECK([chmod u+w $file], 0) 15 15 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])16 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 17 17 18 18 file=test-rotated-z360.xyz 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0) 20 20 AT_CHECK([chmod u+w $file], 0) 21 21 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 23 23 24 24 file=test-rotated-xYz20.xyz 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0) 26 26 AT_CHECK([chmod u+w $file], 0) 27 27 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 28 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])28 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 29 29 30 30 AT_CLEANUP … … 36 36 37 37 file=test-rotated-z90.xyz 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0) 39 39 AT_CHECK([chmod u+w $file], 0) 40 40 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr]) 41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz], 0, [ignore], [ignore])41 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz], 0, [ignore], [ignore]) 42 42 43 43 file=test-rotated-z180.xyz 44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)44 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0) 45 45 AT_CHECK([chmod u+w $file], 0) 46 46 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr]) 47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz], 0, [ignore], [ignore])47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz], 0, [ignore], [ignore]) 48 48 49 49 file=test-rotated-z360.xyz 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0) 51 51 AT_CHECK([chmod u+w $file], 0) 52 52 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr]) 53 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz], 0, [ignore], [ignore])53 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz], 0, [ignore], [ignore]) 54 54 55 55 file=test-rotated-xYz20.xyz 56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0) 57 57 AT_CHECK([chmod u+w $file], 0) 58 58 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr]) 59 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz], 0, [ignore], [ignore])59 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 60 60 61 61 AT_CLEANUP … … 67 67 68 68 file=test-rotated-z90.xyz 69 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)69 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0) 70 70 AT_CHECK([chmod u+w $file], 0) 71 71 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr]) 72 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])72 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 73 73 74 74 file=test-rotated-z180.xyz 75 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)75 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0) 76 76 AT_CHECK([chmod u+w $file], 0) 77 77 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr]) 78 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])78 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 79 79 80 80 file=test-rotated-z360.xyz 81 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)81 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0) 82 82 AT_CHECK([chmod u+w $file], 0) 83 83 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr]) 84 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])84 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 85 85 86 86 file=test-rotated-xYz20.xyz 87 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)87 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0) 88 88 AT_CHECK([chmod u+w $file], 0) 89 89 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr]) 90 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])90 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 91 91 92 92 AT_CLEANUP -
tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/SaveAdjacency/pre/test.conf $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/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/test.adj], 0, [ignore], [ignore])9 AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/tests/regression/Molecules/SaveAdjacency/post/test.adj], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP -
tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/SaveBonds/pre/test.conf $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/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/test.dbond], 0, [ignore], [ignore])9 AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/tests/regression/Molecules/SaveBonds/post/test.dbond], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP -
tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at
r740d40 r7db9bd 5 5 6 6 file=test.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/SaveSelectedMolecules/pre/test.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/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/testsave.xyz], 0, [ignore], [ignore])9 AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/tests/regression/Molecules/SaveSelectedMolecules/post/testsave.xyz], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP -
tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/SaveTemperature/pre/test.conf $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/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/test.ekin], 0, [ignore], [ignore])9 AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/tests/regression/Molecules/SaveTemperature/post/test.ekin], 0, [ignore], [ignore]) 10 10 11 11 AT_CLEANUP -
tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation-Periodic/pre/test.conf $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1], 0, [stdout], [stderr]) 10 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])10 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore]) 11 11 12 12 AT_CLEANUP … … 17 17 18 18 file=test.conf 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation-Periodic/pre/test.conf $file], 0)19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0) 20 20 AT_CHECK([chmod u+w $file], 0) 21 21 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1 --undo], 0, [stdout], [stderr]) 22 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation-Periodic/post/test-undo.conf], 0, [ignore], [ignore])22 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test-undo.conf], 0, [ignore], [ignore]) 23 23 24 24 AT_CLEANUP … … 29 29 30 30 file=test.conf 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation-Periodic/pre/test.conf $file], 0)31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0) 32 32 AT_CHECK([chmod u+w $file], 0) 33 33 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1 --undo --redo], 0, [stdout], [stderr]) 34 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])34 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore]) 35 35 36 36 AT_CLEANUP -
tests/regression/Molecules/Translation/testsuite-molecules-translation.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/pre/test.conf $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr]) 10 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])10 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test.conf], 0, [ignore], [ignore]) 11 11 12 12 file=test2.conf 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/pre/test2.conf $file], 0)13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0) 14 14 AT_CHECK([chmod u+w $file], 0) 15 15 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr]) 16 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])16 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore]) 17 17 18 18 AT_CLEANUP … … 23 23 24 24 file=test.conf 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/pre/test.conf $file], 0)25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0) 26 26 AT_CHECK([chmod u+w $file], 0) 27 27 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0 --undo], 0, [stdout], [stderr]) 28 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/post/test-undo.conf], 0, [ignore], [ignore])28 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test-undo.conf], 0, [ignore], [ignore]) 29 29 30 30 file=test2.conf 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/pre/test2.conf $file], 0)31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0) 32 32 AT_CHECK([chmod u+w $file], 0) 33 33 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0 --undo], 0, [stdout], [stderr]) 34 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/post/test2-undo.conf], 0, [ignore], [ignore])34 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2-undo.conf], 0, [ignore], [ignore]) 35 35 36 36 AT_CLEANUP … … 41 41 42 42 file=test.conf 43 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/pre/test.conf $file], 0)43 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0) 44 44 AT_CHECK([chmod u+w $file], 0) 45 45 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0 --undo --redo], 0, [stdout], [stderr]) 46 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])46 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test.conf], 0, [ignore], [ignore]) 47 47 48 48 file=test2.conf 49 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/pre/test2.conf $file], 0)49 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0) 50 50 AT_CHECK([chmod u+w $file], 0) 51 51 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0 --undo --redo], 0, [stdout], [stderr]) 52 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])52 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore]) 53 53 54 54 AT_CLEANUP -
tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0)8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.conf $file], 0) 8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0) 9 9 AT_CHECK([chmod u+w $file], 0) 10 10 AT_CHECK([../../molecuilder -i $file --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0], 0, [stdout], [stderr]) 11 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])11 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore]) 12 12 13 13 AT_CLEANUP … … 19 19 20 20 file=test.conf 21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0)22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0)21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.conf $file], 0) 22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0) 23 23 AT_CHECK([chmod u+w $file], 0) 24 24 AT_CHECK([../../molecuilder -i $file --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo], 0, [stdout], [stderr]) 25 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])25 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore]) 26 26 27 27 AT_CLEANUP … … 33 33 34 34 file=test.conf 35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0)36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0)35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.conf $file], 0) 36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0) 37 37 AT_CHECK([chmod u+w $file], 0) 38 38 AT_CHECK([../../molecuilder -i $file --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo --redo], 0, [stdout], [stderr]) 39 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])39 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore]) 40 40 41 41 AT_CLEANUP
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