Changeset ebc499 for tests

Timestamp:

Apr 3, 2012, 7:55:55 AM (13 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:

d9005c1

Parents:

61c364

git-author:

Frederik Heber <heber@…> (03/12/12 17:02:52)

git-committer:

Frederik Heber <heber@…> (04/03/12 07:55:55)

Message:

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.

Location:

tests/regression

Files:

• Makefile.am (modified) (1 diff)
• Selection/Atoms/InvertAtoms/post/id0_missing.xyz (added)
• Selection/Atoms/InvertAtoms/post/id0_present.xyz (added)
• Selection/Atoms/InvertAtoms/pre/box.xyz (added)
• Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at (added)
• Selection/Atoms/testsuite-selection-atoms.at (modified) (1 diff)
• Selection/Molecules/InvertMolecules/post/mol0_missing.xyz (added)
• Selection/Molecules/InvertMolecules/post/mol0_present.xyz (added)
• Selection/Molecules/InvertMolecules/pre/box.xyz (added)
• Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (added)
• Selection/Molecules/testsuite-selection-molecules.at (modified) (1 diff)

tests/regression/Makefile.am

@@ -161 +161 @@
         $(srcdir)/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at \
         $(srcdir)/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at \
+        $(srcdir)/Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at \
         $(srcdir)/Selection/Molecules/testsuite-selection-molecules.at \
         $(srcdir)/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at \
         $(srcdir)/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at \
         $(srcdir)/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at \
+        $(srcdir)/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at \
         $(srcdir)/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at \
         $(srcdir)/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at \

tests/regression/Selection/Atoms/testsuite-selection-atoms.at

@@ -36 +36 @@
 # clear atom selection
 m4_include(Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at)
+
+# invert selection
+m4_include(Selection/Atoms/InvertAtoms/testsuite-selection-invert-atoms.at)
+

tests/regression/Selection/Molecules/testsuite-selection-molecules.at

@@ -31 +31 @@
 m4_include(Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at)
 m4_include(Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at)
+
+# invert molecule selection
+m4_include(Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at)
+