source: tests/regression/Selection/Atoms/testsuite-selection-atoms.at@ 8d5fde3

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 8d5fde3 was ebc499, checked in by Frederik Heber <heber@…>, 13 years ago

Added InvertMoleculesAction and InvertAtomsAction.

  • World has two new functions invertAtomSelection() and ..MoleculeSelection().
  • these actions are needed to get some of the boolean operations working that are possible inside the code but not outside. Concatenated selections are on the command-line always combined as OR and never as AND, via an invertion operation, we may combine these into an effective AND combination.
  • also added regression tests Selection/Atoms/InvertAtoms and Selection/ Molecules/InvertMolecules.
  • Property mode set to 100644
File size: 2.0 KB
RevLine 
[170ba6]1AT_BANNER([MoleCuilder - Atom selections])
2
3### ATOMS ####
4
5# (un)select all atoms
[f2872a]6m4_include(Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at)
7m4_include(Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at)
[170ba6]8
9# (un)select all atoms of molecule
[f2872a]10m4_include(Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at)
11m4_include(Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at)
[170ba6]12
13# (un)select atoms by element
[f2872a]14m4_include(Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at)
15m4_include(Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at)
[170ba6]16
17# (un)select atom by id
[f2872a]18m4_include(Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at)
19m4_include(Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at)
[170ba6]20
[61c364]21# (un)select atom by order
22m4_include(Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at)
23m4_include(Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at)
24
[170ba6]25# (un)select atoms inside cuboid
[f2872a]26m4_include(Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at)
27m4_include(Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at)
28m4_include(Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at)
[170ba6]29
30# (un)select atoms inside sphere
[f2872a]31m4_include(Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at)
[3e1b7b]32m4_include(Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at)
[f2872a]33m4_include(Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at)
[3e1b7b]34m4_include(Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at)
[170ba6]35
36# clear atom selection
37m4_include(Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at)
[ebc499]38
39# invert selection
40m4_include(Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at)
41
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