source: tests/regression/Selection/Molecules/testsuite-selection-molecules.at@ 7a51be

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 v1.0.10
Last change on this file since 7a51be was 170ba6, checked in by Frederik Heber <heber@…>, 14 years ago

BUGFIX: MoleculeOrderDescription was not working in reverse because of bug in ObservedContainer.

  • we now require v1.0.9 of Codepatterns where bug in ObservedContainer is fixed.
  • TEST: added regression test Selection/Molecules/MoleculeByOrder with separate forward and backward test.
  • TEST: split up Selection/testsuite file into one on atoms, the other on molecules.
  • Property mode set to 100644
File size: 900 bytes
Line 
1AT_BANNER([MoleCuilder - Molecule selections])
2
3### Molecules ###
4
5# (un)select all molecules
6m4_include(Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at)
7
8# clear molecule selection
9m4_include(Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at)
10
11# (un)select molecules by formula
12m4_include(Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at)
13
14# (un)select molecule by id
15m4_include(Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at)
16
17# (un)select molecule by name
18m4_include(Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at)
19
20# (un)select molecule by order
21m4_include(Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.at)
22
23# (un)select molecule from atom selection
24m4_include(Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at)
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