Ignore:
Timestamp:
Apr 27, 2011, 8:59:00 AM (15 years ago)
Author:
Frederik Heber <heber@…>
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, Candidate_v1.7.0, 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:
caeeb8
Parents:
61749d1
Message:

Restructured test*.at files: 3-step-rule.

  • three-step rule: setup, test, cleanup is now each separated by empty line.
  • test file name is (most of the time) placed into variable $file.
Location:
tests/regression/Molecules
Files:
13 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Fragmentation bonds file])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/test.* .], 0)
    6 AT_CHECK([../../molecuilder -i test.conf -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 0], 0, [stdout], [stderr])
     5
     6file=test.conf
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/test.conf $file], 0)
     8AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/test.dbond .], 0)
     9AT_CHECK([../../molecuilder -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 0], 0, [stdout], [stderr])
    710AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/post/$file], 0, [ignore], [ignore])
     11
    812AT_CLEANUP
     13
    914
    1015AT_SETUP([Molecules - TREMOLO dbond file])
    1116AT_KEYWORDS([Molecules])
    12 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.* .], 0)
    13 AT_CHECK([../../molecuilder -i silica.pov1.0000.pdb -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1], 0, [stdout], [stderr])
    14 AT_CHECK([fgrep -c "CONECT 7153 6098 5949 5922" silica.pov1.0000.pdb], 0, [1
     17
     18file=silica.pov1.0000.pdb
     19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
     20AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
     21AT_CHECK([chmod u+w $file], 0)
     22AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1], 0, [stdout], [stderr])
     23AT_CHECK([fgrep -c "CONECT 7153 6098 5949 5922" $file], 0, [1
    1524], [ignore])
     25
    1626AT_CLEANUP

  • tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Copy molecule with Undo/Redo])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz test-copy.xyz], 0)
    6 AT_CHECK([../../molecuilder -i test-copy.xyz  --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])
    7 AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
    8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz test-copy.xyz], 0)
    9 AT_CHECK([../../molecuilder -i test-copy.xyz  --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr])
    10 AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz], 0, [ignore], [ignore])
    11 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz test-copy.xyz], 0)
    12 AT_CHECK([../../molecuilder -i test-copy.xyz  --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr])
    13 AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
    14 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.* .], 0)
    15 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i tensid.data  --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])
    16 AT_CHECK([diff -I '.*Created by molecuilder.*' tensid.data ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
     5
     6file=test-copy.xyz
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz $file], 0)
     8AT_CHECK([chmod u+w $file], 0)
     9AT_CHECK([../../molecuilder -i $file  --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])
     10AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
     11
     12file=test-copy.xyz
     13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz $file], 0)
     14AT_CHECK([chmod u+w $file], 0)
     15AT_CHECK([../../molecuilder -i $file  --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr])
     16AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz], 0, [ignore], [ignore])
     17
     18file=test-copy.xyz
     19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/test.xyz $file], 0)
     20AT_CHECK([chmod u+w $file], 0)
     21AT_CHECK([../../molecuilder -i $file  --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr])
     22AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
     23
     24file=tensid.data
     25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.data $file], 0)
     26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/pre/tensid.potentials .], 0)
     27AT_CHECK([chmod u+w $file], 0)
     28AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])
     29AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
     30
    1731AT_CLEANUP

  • tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Linear interpolation])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/LinearInterpolationofTrajectories/pre/test.conf .], 0)
    6 AT_CHECK([../../molecuilder -i test.conf  --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])
     5
     6file=test.conf
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/LinearInterpolationofTrajectories/pre/test.conf $file], 0)
     8AT_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])
    79AT_CHECK([fgrep -c 'Ion_Type1_1' teststep.conf], 0, [10
    810], [ignore])
    911AT_CHECK([diff teststep.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/LinearInterpolationofTrajectories/post/teststep.conf], 0, [ignore], [ignore])
     12
    1013AT_CLEANUP

  • tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Rotate around origin])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz .], 0)
    6 AT_CHECK([../../molecuilder -i test.xyz  --select-all-atoms --rotate-around-origin 90. --position "0,0,1"], 0, [stdout], [stderr])
    7 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
    8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz .], 0)
    9 AT_CHECK([../../molecuilder -i test.xyz  --select-all-atoms --rotate-around-origin 180. --position "0,0,1"], 0, [stdout], [stderr])
    10 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
    11 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz .], 0)
    12 AT_CHECK([../../molecuilder -i test.xyz  --select-all-atoms --rotate-around-origin 360. --position "0,0,1"], 0, [stdout], [stderr])
    13 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
    14 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
    15 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz .], 0)
    16 AT_CHECK([../../molecuilder -i test.xyz  --select-all-atoms --rotate-around-origin 20. --position "1,2,1"], 0, [stdout], [stderr])
    17 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
     5
     6file=test.xyz
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
     8AT_CHECK([chmod u+w $file], 0)
     9AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 90. --position "0,0,1"], 0, [stdout], [stderr])
     10AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
     11
     12file=test.xyz
     13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
     14AT_CHECK([chmod u+w $file], 0)
     15AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 180. --position "0,0,1"], 0, [stdout], [stderr])
     16AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
     17
     18file=test.xyz
     19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
     20AT_CHECK([chmod u+w $file], 0)
     21AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 360. --position "0,0,1"], 0, [stdout], [stderr])
     22AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
     23AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz], 0, [ignore], [ignore])
     24
     25file=test.xyz
     26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/pre/test.xyz $file], 0)
     27AT_CHECK([chmod u+w $file], 0)
     28AT_CHECK([../../molecuilder -i $file  --select-all-atoms --rotate-around-origin 20. --position "1,2,1"], 0, [stdout], [stderr])
     29AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundOrigin/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
     30
    1831AT_CLEANUP

  • tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Rotate around self])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz .], 0)
    6 AT_CHECK([../../molecuilder -i test.xyz  --select-all-molecules --rotate-around-self 90. --axis "0,0,1"], 0, [stdout], [stderr])
    7 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
    8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz .], 0)
    9 AT_CHECK([../../molecuilder -i test.xyz  --select-all-molecules --rotate-around-self 180. --axis "0,0,1"], 0, [stdout], [stderr])
    10 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
    11 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz .], 0)
    12 AT_CHECK([../../molecuilder -i test.xyz  --select-all-molecules --rotate-around-self 360. --axis "0,0,1"], 0, [stdout], [stderr])
    13 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
    14 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
    15 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz .], 0)
    16 AT_CHECK([../../molecuilder -i test.xyz  --select-all-molecules --rotate-around-self 20. --axis "1,2,1"], 0, [stdout], [stderr])
    17 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
     5
     6file=test.xyz
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
     8AT_CHECK([chmod u+w $file], 0)
     9AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 90. --axis "0,0,1"], 0, [stdout], [stderr])
     10AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
     11
     12file=test.xyz
     13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
     14AT_CHECK([chmod u+w $file], 0)
     15AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 180. --axis "0,0,1"], 0, [stdout], [stderr])
     16AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
     17
     18file=test.xyz
     19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
     20AT_CHECK([chmod u+w $file], 0)
     21AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 360. --axis "0,0,1"], 0, [stdout], [stderr])
     22AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
     23AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz], 0, [ignore], [ignore])
     24
     25file=test.xyz
     26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/pre/test.xyz $file], 0)
     27AT_CHECK([chmod u+w $file], 0)
     28AT_CHECK([../../molecuilder -i $file  --select-all-molecules --rotate-around-self 20. --axis "1,2,1"], 0, [stdout], [stderr])
     29AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateAroundSelf/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
     30
    1831AT_CLEANUP

  • tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Rotate to PAS])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-*.xyz .], 0)
    6 AT_CHECK([../../molecuilder -i test-rotated-z90.xyz  --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
    7 AT_CHECK([file="test-rotated-z90.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/$file], 0, [ignore], [ignore])
    8 AT_CHECK([../../molecuilder -i test-rotated-z180.xyz  --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
    9 AT_CHECK([file="test-rotated-z180.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/$file], 0, [ignore], [ignore])
    10 AT_CHECK([../../molecuilder -i test-rotated-z360.xyz  --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
    11 AT_CHECK([file="test-rotated-z360.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/$file], 0, [ignore], [ignore])
    12 AT_CHECK([../../molecuilder -i test-rotated-xYz20.xyz  --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
    13 AT_CHECK([file="test-rotated-xYz20.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/$file], 0, [ignore], [ignore])
     5
     6file=test-rotated-z90.xyz
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
     8AT_CHECK([chmod u+w $file], 0)
     9AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
     10AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
     11
     12file=test-rotated-z180.xyz
     13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
     14AT_CHECK([chmod u+w $file], 0)
     15AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
     16AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
     17
     18file=test-rotated-z360.xyz
     19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
     20AT_CHECK([chmod u+w $file], 0)
     21AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
     22AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
     23
     24file=test-rotated-xYz20.xyz
     25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
     26AT_CHECK([chmod u+w $file], 0)
     27AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
     28AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
     29
    1430AT_CLEANUP

  • tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Storing adjacency info])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveAdjacency/pre/test.conf .], 0)
    6 AT_CHECK([../../molecuilder -i test.conf  -v 1 --select-all-atoms --create-adjacency --select-molecule-by-id 0 -J test.adj], 0, [stdout], [stderr])
     5
     6file=test.conf
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveAdjacency/pre/test.conf $file], 0)
     8AT_CHECK([../../molecuilder -i $file  -v 1 --select-all-atoms --create-adjacency --select-molecule-by-id 0 -J test.adj], 0, [stdout], [stderr])
    79AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveAdjacency/post/$file], 0, [ignore], [ignore])
     10
    811AT_CLEANUP

  • tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Storing bond info])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveBonds/pre/test.conf .], 0)
    6 AT_CHECK([../../molecuilder -i test.conf  -v 1 --select-all-atoms --create-adjacency --select-molecule-by-id 0 -j test.dbond], 0, [stdout], [stderr])
     5
     6file=test.conf
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveBonds/pre/test.conf $file], 0)
     8AT_CHECK([../../molecuilder -i $file  -v 1 --select-all-atoms --create-adjacency --select-molecule-by-id 0 -j test.dbond], 0, [stdout], [stderr])
    79AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveBonds/post/$file], 0, [ignore], [ignore])
     10
    811AT_CLEANUP

  • tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Save selected molecules])
    44AT_KEYWORDS([Molecules,save,selection])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveSelectedMolecules/pre/test.xyz .], 0)
    6 AT_CHECK([../../molecuilder -i test.xyz -I --select-molecule-by-order 1 -s testsave.xyz], 0, [stdout], [stderr])
     5
     6file=test.xyz
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveSelectedMolecules/pre/test.xyz $file], 0)
     8AT_CHECK([../../molecuilder -i $file -I --select-molecule-by-order 1 -s testsave.xyz], 0, [stdout], [stderr])
    79AT_CHECK([file=testsave.xyz; diff -I '.*Created by.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveSelectedMolecules/post/$file], 0, [ignore], [ignore])
     10
    811AT_CLEANUP

  • tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Storing temperature])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveTemperature/pre/test.conf .], 0)
    6 AT_CHECK([../../molecuilder -i test.conf  --select-all-atoms --save-temperature test.ekin], 0, [stdout], [stderr])
     5
     6file=test.conf
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveTemperature/pre/test.conf $file], 0)
     8AT_CHECK([../../molecuilder -i $file  --select-all-atoms --save-temperature test.ekin], 0, [stdout], [stderr])
    79AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/SaveTemperature/post/$file], 0, [ignore], [ignore])
     10
    811AT_CLEANUP

  • tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Translation with periodic boundaries])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/pre/test.* .], 0)
    6 AT_CHECK([../../molecuilder -i test.conf  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1], 0, [stdout], [stderr])
    7 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/post/$file], 0, [ignore], [ignore])
     5
     6file=test.conf
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/pre/test.conf $file], 0)
     8AT_CHECK([chmod u+w $file], 0)
     9AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1], 0, [stdout], [stderr])
     10AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])
     11
    812AT_CLEANUP

  • tests/regression/Molecules/Translation/testsuite-molecules-translation.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Translation])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test.* .], 0)
    6 AT_CHECK([../../molecuilder -i test.conf  --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
    7 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/$file], 0, [ignore], [ignore])
    8 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test2.* .], 0)
    9 AT_CHECK([../../molecuilder -i test2.conf  --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
    10 AT_CHECK([file=test2.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/$file], 0, [ignore], [ignore])
     5
     6file=test.conf
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test.conf $file], 0)
     8AT_CHECK([chmod u+w $file], 0)
     9AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
     10AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])
     11
     12file=test2.conf
     13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/pre/test2.conf $file], 0)
     14AT_CHECK([chmod u+w $file], 0)
     15AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
     16AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])
     17
    1118AT_CLEANUP

  • tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at

    r61749d1 r23b0c2  
    33AT_SETUP([Molecules - Verlet force integration])
    44AT_KEYWORDS([Molecules])
    5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.* .], 0)
    6 AT_CHECK([../../molecuilder -i test.conf  --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0], 0, [stdout], [stderr])
    7 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/$file], 0, [ignore], [ignore])
     5
     6file=test.conf
     7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0)
     8AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0)
     9AT_CHECK([chmod u+w $file], 0)
     10AT_CHECK([../../molecuilder -i $file  --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0], 0, [stdout], [stderr])
     11AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
     12
    813AT_CLEANUP
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