Changeset c42e60 for tests/regression


Ignore:
Timestamp:
Dec 16, 2010, 5:32:23 PM (14 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, 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:
1a0987
Parents:
fc5c3a
git-author:
Frederik Heber <heber@…> (12/11/10 21:05:11)
git-committer:
Frederik Heber <heber@…> (12/16/10 17:32:23)
Message:

Two new descriptors: AtomOfMoleculeSelection, MoleculeOfAtomSelection. Rewrote associated SelectionActions.

That is, the SelectionActions are meant to use one selection and turn the
other accordingly. It is a sort of exchange between the two. I can convert
a selection of atoms to molecules and vica versa, but this "mapping" is NOT
injective but always surjective.

Testchange:

  • Selection/Atoms/testsuite-selection-atoms-of-molecule.at: Due to the absent parameter now, we first select the molecule by id and then ...
Location:
tests/regression
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Selection/Atoms/testsuite-selection-atoms-of-molecule.at

    rfc5c3a rc42e60  
    55file=molecule1.xyz
    66AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    7 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 1 -r], 0, [stdout], [stderr])
     7AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms -r], 0, [stdout], [stderr])
    88AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
    99AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    10 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 1 --undo -r], 0, [stdout], [stderr])
     10AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms --undo -r], 0, [stdout], [stderr])
    1111AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz], 0, [ignore], [ignore])
    1212AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    13 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 1 --undo --redo -r], 0, [stdout], [stderr])
     13AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 1 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])
    1414AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
    1515file=molecule0.xyz
    1616AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    17 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 2 -r], 0, [stdout], [stderr])
     17AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 2 --select-molecules-atoms -r], 0, [stdout], [stderr])
    1818AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
    1919AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    20 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 2 --undo -r], 0, [stdout], [stderr])
     20AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 2 --select-molecules-atoms --undo -r], 0, [stdout], [stderr])
    2121AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz], 0, [ignore], [ignore])
    2222AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    23 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecules-atoms 2 --undo --redo -r], 0, [stdout], [stderr])
     23AT_CHECK([../../molecuilder -i $file -v 3 -I --select-molecule-by-id 2 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])
    2424AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
    2525AT_CLEANUP
    … …  
    2929file=molecule0.xyz
    3030AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    31 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 1 -r], 0, [stdout], [stderr])
     31AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms -r], 0, [stdout], [stderr])
    3232AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
    3333AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    34 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 1 --undo -r], 0, [stdout], [stderr])
     34AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr])
    3535AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/empty.xyz], 0, [ignore], [ignore])
    3636AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    37 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 1 --undo --redo -r], 0, [stdout], [stderr])
     37AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])
    3838AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
    3939file=molecule1.xyz
    4040AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    41 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 2 -r], 0, [stdout], [stderr])
     41AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 2 --unselect-molecules-atoms -r], 0, [stdout], [stderr])
    4242AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
    4343AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    44 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 2 --undo -r], 0, [stdout], [stderr])
     44AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 2 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr])
    4545AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/empty.xyz], 0, [ignore], [ignore])
    4646AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/pre/test.xyz $file], 0)
    47 AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --unselect-molecules-atoms 2 --undo --redo -r], 0, [stdout], [stderr])
     47AT_CHECK([../../molecuilder -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 2 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])
    4848AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/4/post/$file], 0, [ignore], [ignore])
    4949AT_CLEANUP

  • tests/regression/testsuite-molecules.at

    rfc5c3a rc42e60  
    4545AT_KEYWORDS([Molecules])
    4646AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test.* .], 0)
    47 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecules-atoms 0 -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
     47AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
    4848AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore])
    4949AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test2.* .], 0)
    50 AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/ --select-molecules-atoms 0 -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
     50AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
    5151AT_CHECK([file=test2.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore])
    5252AT_CLEANUP
Note: See TracChangeset for help on using the changeset viewer.