source: tests/regression/Molecules/CreateMicelle/testsuite-molecules-create-micelle.at@ 12facf

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 12facf was f6ba43, checked in by Frederik Heber <heber@…>, 13 years ago

Many smaller changes to CreateMicelleAction to get it fully working and compliant.

Changes to MoleculeCreateMicelleAction::performCall():

  • returns Action::success when no molecule is selected.
  • we check for selection of not more than one molecule.
  • we store full undo (positions in selected molecule and added molecules).
  • new parameter DoRotate to tell whether to mirror molecule along z axis or not.
  • FIX: we rotate to PAS only in case of more than one atom present in molecule.
  • FIX: copied molecules are added to World's MoleculeListClass (and correctly removed in performUndo()).
  • FIX: Placed shifting original molecule into own block and corrected usage of RotationAxis.
  • Also performUndo() is fully implemented.
  • we can... and shouldUndo().
  • added regression test on both do and Undo.
  • Property mode set to 100644
File size: 2.2 KB
Line 
1### create Micelle
2
3AT_SETUP([Molecules - Create micelle])
4AT_KEYWORDS([molecules create-micelle])
5
6file=tensid.data
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.data $file], 0)
8AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.potentials .], 0)
9AT_CHECK([chmod u+w $file], 0)
10AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --create-micelle 200 --position "0,0,10" --radius 50.], 0, [stdout], [stderr])
11AT_CHECK([grep "Shifting 194 copy of tenside molecule" stdout], 0, [ignore], [ignore])
12AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/post/tensid.data], 0, [ignore], [ignore])
13
14AT_CLEANUP
15
16
17AT_SETUP([Molecules - Create micelle with Undo])
18AT_KEYWORDS([molecules create-micelle undo])
19
20file=tensid.data
21AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.data $file], 0)
22AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.potentials .], 0)
23AT_CHECK([chmod u+w $file], 0)
24AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --create-micelle 200 --position "0,0,10" --radius 50. --undo], 0, [stdout], [stderr])
25AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/$file], 0, [ignore], [ignore])
26
27AT_CLEANUP
28
29
30AT_SETUP([Molecules - Create micelle with Redo])
31AT_XFAIL_IF([/bin/true])
32AT_KEYWORDS([molecules create-micelle redo])
33
34file=tensid.data
35AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.data $file], 0)
36AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/pre/tensid.potentials .], 0)
37AT_CHECK([chmod u+w $file], 0)
38AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-all-molecules --create-micelle 200 --position "0,0,10" --radius 50. --undo --redo], 0, [stdout], [stderr])
39AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/CreateMicelle/post/tensid.data], 0, [ignore], [ignore])
40
41AT_CLEANUP
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