source: tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at@ 23958d

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
Last change on this file since 23958d was 23958d, checked in by Frederik Heber <heber@…>, 13 years ago

HUGE: All .def files now contain a useful paramvalids line.

  • many specific Validators have been added but have only DummyValidator funcitonality so far.
  • also some more generic (i.e. templated) validators have been added.
  • TESTFIXES: Some regression tests had to be changed because they either had initial faults or now fail due to stricter validators.
    • parser-tremolo-potentials-save: lacked .potentials file in testdir (thx validator!)
    • selection-.*.at: all stored to a targetfile more than once which is not allowed by FilePresentValidator.
  • Property mode set to 100644
File size: 3.3 KB
RevLine 
[d70fff]1### (un)select molecules by order
[c77ac8]2
3
[d70fff]4AT_SETUP([Unselection - Molecule by order, forward])
[e611dc]5AT_KEYWORDS([unselection molecule unselect-molecule-by-order])
[7c958e]6
[7db9bd]7regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
[d70fff]8srcfile=twowater.xyz
[7c958e]9testfile=test.xyz
[d70fff]10targetfile=water_id1.xyz
[7c958e]11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
[d70fff]12AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 1 -s $targetfile], 0, [stdout], [stderr])
[7c958e]13AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
14
[7db9bd]15regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
[d70fff]16srcfile=twowater.xyz
[7c958e]17testfile=test.xyz
[d70fff]18targetfile=water_id0.xyz
[7c958e]19AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
[d70fff]20AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 -s $targetfile], 0, [stdout], [stderr])
[7c958e]21AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
22
[c77ac8]23AT_CLEANUP
24
[7c958e]25
[d70fff]26AT_SETUP([Unselection - Molecule by order, forward with Undo])
[e611dc]27AT_KEYWORDS([unselection molecule unselect-molecule-by-order undo])
[7c958e]28
[23958d]29comparisonfile=twowater.xyz
[7db9bd]30regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
[d70fff]31srcfile=twowater.xyz
[7c958e]32testfile=test.xyz
[23958d]33targetfile=twowater1.xyz
[7c958e]34AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
[d70fff]35AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 1 --undo -s $targetfile], 0, [stdout], [stderr])
[23958d]36AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
[7c958e]37
[7db9bd]38regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
[d70fff]39srcfile=twowater.xyz
[7c958e]40testfile=test.xyz
[23958d]41targetfile=twowater2.xyz
[7c958e]42AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
[d70fff]43AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 --undo -s $targetfile], 0, [stdout], [stderr])
[23958d]44AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
[7c958e]45
46AT_CLEANUP
47
48
[d70fff]49AT_SETUP([Unselection - Molecule by order, forward with Redo])
[e611dc]50AT_KEYWORDS([unselection molecule unselect-molecule-by-order redo])
[7c958e]51
[7db9bd]52regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
[d70fff]53srcfile=twowater.xyz
[7c958e]54testfile=test.xyz
[d70fff]55targetfile=water_id1.xyz
[7c958e]56AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
[d70fff]57AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
[7c958e]58AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
59
[7db9bd]60regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
[d70fff]61srcfile=twowater.xyz
[7c958e]62testfile=test.xyz
[d70fff]63targetfile=water_id0.xyz
[7c958e]64AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
[d70fff]65AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
[7c958e]66AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
67
[c77ac8]68AT_CLEANUP
[d70fff]69
Note: See TracBrowser for help on using the repository browser.