Changeset fb69e9 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 15, 2012, 3:12:54 PM (12 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:

8b58ac

Parents:

cd77fc

git-author:

Frederik Heber <heber@…> (08/02/12 17:55:26)

git-committer:

Frederik Heber <heber@…> (11/15/12 15:12:54)

Message:

Added conversion constructor from KeySetsContainer to IndexSetContainer.

• conversion is outsourced from FragmentationAutomationAction.
• FIX: super set would actually get added twice before in above conversion.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (1 diff)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -290 +290 @@
   /// prepare for OrthogonalSummation
 
-  // gather all present indices in AllIndices
-  IndexSet::ptr AllIndices(new IndexSet);
-  for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = KeySet.KeySets.begin();
-      iter != KeySet.KeySets.end(); ++iter)
-    for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
-        keyiter != (*iter).end(); ++keyiter) {
-      if (*keyiter != -1)
-        (*AllIndices) += *keyiter;
-    }
-  LOG(1, "INFO: AllIndices is " << AllIndices << ".");
-  // create container with all keysets
-  IndexSetContainer::ptr container(new IndexSetContainer(AllIndices));
-  for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = KeySet.KeySets.begin();
-      iter != KeySet.KeySets.end(); ++iter) {
-    IndexSet tempset;
-    for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
-        keyiter != (*iter).end(); ++keyiter)
-      if (*keyiter != -1)
-        tempset += *keyiter;
-    container->insert(tempset);
-  }
+  // forces need different keysets: they must include hydrogen
+  // (though without ones added by saturation)
+
+  // convert KeySetContainer to IndexSetContainer
+  IndexSetContainer::ptr container(new IndexSetContainer(KeySet));
+
   // create the map of all keysets
   SubsetMap::ptr subsetmap(new SubsetMap(*container));