Ignore:
Timestamp:
Jan 11, 2015, 4:42:43 PM (10 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:
596cfa
Parents:
b6d92e
git-author:
Frederik Heber <heber@…> (12/12/14 08:28:30)
git-committer:
Frederik Heber <heber@…> (01/11/15 16:42:43)
Message:

Extended selection action for Molecule ids to multiple ids.

Location:
tests/regression/Selection/Molecules/MoleculeById
Files:
2 edited
2 moved

Legend:

Unmodified
Added
Removed

  • tests/regression/Selection/Molecules/MoleculeById/post/id2_4_missing.xyz

    rb6d92e rd7cad1  
    1 1026
     11023
    22        Created by molecuilder for select-molecule-by-id test
    33O       0       0       0.504284
    … …  
    77H       0.758602        0       3.86571
    88H       0.758602        0       2.85714
    9 O       0       0       6.21857
    10 H       0.758602        0       6.72285
    11 H       0.758602        0       5.71429
    129O       0       0       9.07571
    1310H       0.758602        0       9.58

  • tests/regression/Selection/Molecules/MoleculeById/post/water_id2_4.xyz

    rb6d92e rd7cad1  
    1 3
     16
    22        Created by molecuilder for select-molecule-by-id test
     3O       0       0       6.21857
     4H       0.758602        0       6.72285
     5H       0.758602        0       5.71429
    36O       0       0       11.9329
    47H       0.758602        0       12.4371

  • tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at

    rb6d92e rd7cad1  
    2525srcfile=box.xyz
    2626testfile=test.xyz
    27 targetfile=water_id4.xyz
     27targetfile=water_id2_4.xyz
    2828AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    29 AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 -s $targetfile], 0, [stdout], [stderr])
     29AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr])
    3030AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    3131
    … …  
    4141targetfile=empty.xyz
    4242AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    43 AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 --undo -s $targetfile], 0, [stdout], [stderr])
     43AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 2 4 --undo -s $targetfile], 0, [stdout], [stderr])
    4444AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    4545
    … …  
    5353srcfile=box.xyz
    5454testfile=test.xyz
    55 targetfile=water_id4.xyz
     55targetfile=water_id2_4.xyz
    5656AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    57 AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     57AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-id 2 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])
    5858AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    5959

  • tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at

    rb6d92e rd7cad1  
    2525srcfile=box.xyz
    2626testfile=test.xyz
    27 targetfile=id4_missing.xyz
     27targetfile=id2_4_missing.xyz
    2828AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    29 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 -s $targetfile], 0, [stdout], [stderr])
     29AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr])
    3030AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    3131
    … …  
    4141targetfile=box.xyz
    4242AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    43 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 --undo -s $targetfile], 0, [stdout], [stderr])
     43AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 2 4 --undo -s $targetfile], 0, [stdout], [stderr])
    4444AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    4545
    … …  
    5353srcfile=box.xyz
    5454testfile=test.xyz
    55 targetfile=id4_missing.xyz
     55targetfile=id2_4_missing.xyz
    5656AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
    57 AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])
     57AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-id 2 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])
    5858AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
    5959
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