Changeset 7db9bd for tests/regression/Filling
- 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/Filling
- Files:
-
- 4 edited
-
FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) (6 diffs)
-
FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) (3 diffs)
-
FillWithMolecule/testsuite-fill-with-molecule.at (modified) (6 diffs)
-
SuspendInWater/testsuite-suspend-in-water.at (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0) 8 8 AT_DATA([water.xyz], [[3 9 9 # test configuration, created by molecuilder test suite … … 13 13 ]]) 14 14 AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr]) 15 AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])15 AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore]) 16 16 17 17 AT_CLEANUP … … 22 22 23 23 file=empty.conf 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0) 25 25 AT_DATA([water.xyz], [[3 26 26 # test configuration, created by molecuilder test suite … … 30 30 ]]) 31 31 AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr]) 32 AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/propane.xyz], 0, [ignore], [ignore])32 AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz], 0, [ignore], [ignore]) 33 33 34 34 AT_CLEANUP … … 40 40 41 41 file=test.conf 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/test.conf $file], 0) 43 43 AT_DATA([water.xyz], [[3 44 44 # test configuration, created by molecuilder test suite … … 48 48 ]]) 49 49 AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --distance-to-molecule "1.5" --DoRotate 0 --undo --redo], 0, [stdout], [stderr]) 50 AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])50 AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore]) 51 51 52 52 AT_CLEANUP -
tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at
r740d40 r7db9bd 5 5 6 6 file=tensid.data 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/water.data .], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0) 8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/water.data .], 0) 9 9 AT_CHECK([chmod u+w $file], 0) 10 10 AT_CHECK([../../molecuilder -i $file -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr]) 11 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])11 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore]) 12 12 13 13 AT_CLEANUP … … 19 19 20 20 file=tensid.data 21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/water.data .], 0)21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0) 22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/water.data .], 0) 23 23 AT_CHECK([chmod u+w $file], 0) 24 24 AT_CHECK([../../molecuilder -i $file -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0 --undo], 0, [stdout], [stderr]) 25 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])25 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore]) 26 26 27 27 AT_CLEANUP … … 33 33 34 34 file=tensid.data 35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/water.data .], 0)35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0) 36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/pre/water.data .], 0) 37 37 AT_CHECK([chmod u+w $file], 0) 38 38 AT_CHECK([../../molecuilder -i $file -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0 --undo --redo], 0, [stdout], [stderr]) 39 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])39 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore]) 40 40 41 41 AT_CLEANUP -
tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillWithMolecule/pre/test.conf $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_DATA([water.xyz], [[3 … … 14 14 ]]) 15 15 AT_CHECK([../../molecuilder -i $file -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr]) 16 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])16 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore]) 17 17 18 18 AT_CLEANUP … … 23 23 24 24 file=empty.conf 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillWithMolecule/pre/test.conf $file], 0)25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0) 26 26 AT_DATA([water.xyz], [[3 27 27 # test configuration, created by molecuilder test suite … … 31 31 ]]) 32 32 AT_CHECK([../../molecuilder -i $file -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0 --undo], 0, [stdout], [stderr]) 33 AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillWithMolecule/post/propane.xyz], 0, [ignore], [ignore])33 AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/propane.xyz], 0, [ignore], [ignore]) 34 34 35 35 AT_CLEANUP … … 41 41 42 42 file=test.conf 43 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillWithMolecule/pre/test.conf $file], 0)43 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/pre/test.conf $file], 0) 44 44 AT_DATA([water.xyz], [[3 45 45 # test configuration, created by molecuilder test suite … … 49 49 ]]) 50 50 AT_CHECK([../../molecuilder -i $file -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0 --undo --redo], 0, [stdout], [stderr]) 51 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore])51 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillWithMolecule/post/test.conf], 0, [ignore], [ignore]) 52 52 53 53 AT_CLEANUP -
tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at
r740d40 r7db9bd 6 6 7 7 file=test.conf 8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/SuspendInWater/pre/test.conf $file], 0)8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0) 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/test.conf], 0, [ignore], [ignore])11 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/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}/Filling/SuspendInWater/pre/test.conf $file], 0)21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0) 22 22 AT_CHECK([chmod u+w $file], 0) 23 23 AT_CHECK([../../molecuilder -i $file -v 3 --select-molecule-by-id 0 -u 1.3 --undo], 0, [stdout], [stderr]) 24 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])24 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore]) 25 25 26 26 AT_CLEANUP … … 32 32 33 33 file=test.conf 34 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/SuspendInWater/pre/test.conf $file], 0)34 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/pre/test.conf $file], 0) 35 35 AT_CHECK([chmod u+w $file], 0) 36 36 AT_CHECK([../../molecuilder -i $file -v 3 --select-molecule-by-id 0 -u 1.3 --undo --redo], 0, [stdout], [stderr]) 37 AT_CHECK([diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore])37 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Filling/SuspendInWater/post/test.conf], 0, [ignore], [ignore]) 38 38 39 39 AT_CLEANUP
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