Changeset 7db9bd for tests/regression/Atoms
- Timestamp:
- Oct 5, 2011, 9:16:10 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:
- 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/Atoms
- Files:
-
- 7 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Atoms/Add/testsuite-atoms-add.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([atoms,add-atom]) 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/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])6 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.conf], 0, [ignore], [ignore]) 7 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.data], 0, [ignore], [ignore]) 8 AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.in], 0, [ignore], [ignore]) 9 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.pdb], 0, [ignore], [ignore]) 10 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.xyz], 0, [ignore], [ignore]) 11 11 AT_CLEANUP 12 12 … … 16 16 17 17 AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore]) 18 AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Add/post/empty.conf], 0, [ignore], [ignore])18 AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/empty.conf], 0, [ignore], [ignore]) 19 19 20 20 AT_CLEANUP … … 25 25 26 26 AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10." --undo --redo], 0, [ignore], [ignore]) 27 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Add/post/test.conf], 0, [ignore], [ignore])28 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Add/post/test.data], 0, [ignore], [ignore])29 AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Add/post/test.in], 0, [ignore], [ignore])30 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])31 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])27 AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.conf], 0, [ignore], [ignore]) 28 AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.data], 0, [ignore], [ignore]) 29 AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.in], 0, [ignore], [ignore]) 30 AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.pdb], 0, [ignore], [ignore]) 31 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.xyz], 0, [ignore], [ignore]) 32 32 33 33 AT_CLEANUP -
tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at
r740d40 r7db9bd 5 5 6 6 file=test.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/ChangeElement/pre/test.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/pre/test.xyz $file], 0) 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/test.xyz], 0, [ignore], [ignore])10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore]) 11 11 12 12 AT_CLEANUP … … 17 17 18 18 file=test.xyz 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/ChangeElement/pre/test.xyz $file], 0)19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/pre/test.xyz $file], 0) 20 20 AT_CHECK([chmod u+w $file], 0) 21 21 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/ChangeElement/post/test-undo.xyz], 0, [ignore], [ignore])22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/post/test-undo.xyz], 0, [ignore], [ignore]) 23 23 24 24 AT_CLEANUP … … 29 29 30 30 file=test.xyz 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/ChangeElement/pre/test.xyz $file], 0)31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/pre/test.xyz $file], 0) 32 32 AT_CHECK([chmod u+w $file], 0) 33 33 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore]) 34 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore])34 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/ChangeElement/post/test.xyz], 0, [ignore], [ignore]) 35 35 36 36 AT_CLEANUP -
tests/regression/Atoms/Remove/testsuite-atoms-remove.at
r740d40 r7db9bd 5 5 6 6 file=test.conf 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf $file], 0) 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/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])10 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.conf], 0, [ignore], [ignore]) 11 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.in], 0, [ignore], [ignore]) 12 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.xyz], 0, [ignore], [ignore]) 13 13 14 14 AT_CLEANUP … … 19 19 20 20 file=test.conf 21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf $file], 0)21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf $file], 0) 22 22 AT_CHECK([chmod u+w $file], 0) 23 23 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo], 0, [ignore], [ignore]) 24 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf], 0, [ignore], [ignore])24 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf], 0, [ignore], [ignore]) 25 25 26 26 AT_CLEANUP … … 31 31 32 32 file=test.conf 33 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Remove/pre/test.conf $file], 0)33 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Remove/pre/test.conf $file], 0) 34 34 AT_CHECK([chmod u+w $file], 0) 35 35 AT_CHECK([../../molecuilder -i $file --select-atom-by-id 0 -r --undo --redo], 0, [ignore], [ignore]) 36 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Remove/post/test.conf], 0, [ignore], [ignore])36 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Remove/post/test.conf], 0, [ignore], [ignore]) 37 37 38 38 AT_CLEANUP -
tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at
r740d40 r7db9bd 5 5 6 6 file=test-withoutcuboid.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 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/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])11 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 12 12 13 13 file=test-cuboid.xyz 14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 15 15 AT_CHECK([chmod u+w $file], 0) 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/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])18 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/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/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore])20 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore]) 21 21 22 22 AT_CLEANUP … … 27 27 28 28 file=test.xyz 29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 30 30 AT_CHECK([chmod u+w $file], 0) 31 31 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], 0, [stdout], [stderr]) 32 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore])32 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore]) 33 33 34 34 file=test.xyz 35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 36 36 AT_CHECK([chmod u+w $file], 0) 37 37 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], 0, [stdout], [stderr]) 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore])38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore]) 39 39 40 40 AT_CLEANUP … … 45 45 46 46 file=test-withoutcuboid.xyz 47 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)47 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 48 48 AT_CHECK([chmod u+w $file], 0) 49 49 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]) 50 50 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 51 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])51 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 52 52 53 53 file=test-cuboid.xyz 54 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/pre/test.xyz $file], 0)54 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0) 55 55 AT_CHECK([chmod u+w $file], 0) 56 56 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]) 57 57 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 58 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])58 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 59 59 AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 60 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore])60 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore]) 61 61 62 62 AT_CLEANUP -
tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at
r740d40 r7db9bd 5 5 6 6 file=test-withoutsphere.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 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/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])11 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 12 12 13 13 file=test-sphere.xyz 14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 15 15 AT_CHECK([chmod u+w $file], 0) 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/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])18 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/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/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore])20 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore]) 21 21 22 22 AT_CLEANUP … … 27 27 28 28 file=test.xyz 29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 30 30 AT_CHECK([chmod u+w $file], 0) 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], 0, [stdout], [stderr]) 32 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore])32 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore]) 33 33 34 34 file=test.xyz 35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 36 36 AT_CHECK([chmod u+w $file], 0) 37 37 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], 0, [stdout], [stderr]) 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore])38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore]) 39 39 40 40 AT_CLEANUP … … 45 45 46 46 file=test-withoutsphere.xyz 47 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)47 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 48 48 AT_CHECK([chmod u+w $file], 0) 49 49 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]) 50 50 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 51 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])51 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 52 52 53 53 file=test-sphere.xyz 54 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/pre/test.xyz $file], 0)54 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0) 55 55 AT_CHECK([chmod u+w $file], 0) 56 56 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]) 57 57 AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore]) 58 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])58 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore]) 59 59 AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 60 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore])60 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore]) 61 61 62 62 AT_CLEANUP -
tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at
r740d40 r7db9bd 4 4 AT_KEYWORDS([atoms,save,selection,save-selected-atoms]) 5 5 6 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/SaveSelectedAtoms/pre/test.xyz .], 0)6 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/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/testsave.xyz], 0, [ignore], [ignore])8 AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/tests/regression/Atoms/SaveSelectedAtoms/post/testsave.xyz], 0, [ignore], [ignore]) 9 9 10 10 AT_CLEANUP -
tests/regression/Atoms/Translation/testsuite-atoms-translation.at
r740d40 r7db9bd 5 5 6 6 file=test.xyz 7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz $file], 0)7 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz $file], 0) 8 8 AT_CHECK([chmod u+w $file], 0) 9 9 AT_CHECK([../../molecuilder -i $file --select-all-atoms -t "1,0,0"], 0, [stdout], [stderr]) 10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore])10 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore]) 11 11 12 12 AT_CLEANUP … … 17 17 18 18 file=test.xyz 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz $file], 0)19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz $file], 0) 20 20 AT_CHECK([chmod u+w $file], 0) 21 21 AT_CHECK([../../molecuilder -i $file --select-all-atoms -t "1,0,0" --undo], 0, [stdout], [stderr]) 22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz], 0, [ignore], [ignore])22 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz], 0, [ignore], [ignore]) 23 23 24 24 AT_CLEANUP … … 29 29 30 30 file=test.xyz 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Translation/pre/test.xyz $file], 0)31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz $file], 0) 32 32 AT_CHECK([chmod u+w $file], 0) 33 33 AT_CHECK([../../molecuilder -i $file --select-all-atoms -t "1,0,0" --undo --redo], 0, [stdout], [stderr]) 34 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/ ${AUTOTEST_PATH}/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore])34 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore]) 35 35 36 36 AT_CLEANUP
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