Changeset 97445f for src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp

Timestamp:

Jul 24, 2015, 4:44:34 PM (10 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, Candidate_v1.7.0, 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:

795c0f

Parents:

270bdf

git-author:

Frederik Heber <heber@…> (06/01/15 07:42:00)

git-committer:

Frederik Heber <heber@…> (07/24/15 16:44:34)

Message:

World::getMolecules..() now has const versions as well.

• this required to adapt all MoleculeDescriptors accordingly.

File:

• src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp (modified) (4 diffs)

src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp

@@ -48 +48 @@
 MoleculeOfAtomSelectionDescriptor_impl::~MoleculeOfAtomSelectionDescriptor_impl(){}
 
-bool MoleculeOfAtomSelectionDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){
+bool MoleculeOfAtomSelectionDescriptor_impl::predicate(const std::pair<moleculeId_t,const molecule*> molecule) const{
   for (molecule::const_iterator iter = molecule.second->begin();
       iter != molecule.second->end();
@@ -70 +70 @@
 }
 
+const molecule* MoleculeOfAtomSelectionDescriptor_impl::find() const {
+  const World::AtomSet &set = getSelectedAtoms();
+  for (World::AtomSet::const_iterator iter = set.begin();
+      iter != set.end();
+      ++iter) {
+    if (iter->second->getMolecule())
+      return iter->second->getMolecule();
+  }
+  return 0;
+}
+
 std::vector<molecule*> MoleculeOfAtomSelectionDescriptor_impl::findAll(){
   std::vector<molecule*> res;
@@ -78 +89 @@
       iter != set.end_internal();
       ++iter) {
-    if (iter->second->getMolecule()) {
+    if (iter->second->getMolecule() != NULL) {
+      // get as non-const version
       molecule * const _mol =
           World::getInstance().getMolecule(
               MoleculeById(iter->second->getMolecule()->getId()));
+      inserter = temp.insert( _mol );
+      if (inserter.second)
+        res.push_back(_mol);
+    }
+  }
+  return res;
+}
+
+std::vector<const molecule*> MoleculeOfAtomSelectionDescriptor_impl::findAll() const {
+  std::vector<const molecule*> res;
+  std::set<const molecule*> temp;
+  std::pair< std::set<const molecule*>::iterator, bool> inserter;
+  const World::AtomSet &set = getSelectedAtoms();
+  for (World::AtomSet::const_iterator iter = set.begin();
+      iter != set.end();
+      ++iter) {
+    const molecule * const _mol = iter->second->getMolecule();
+    if ( _mol != NULL ) {
       inserter = temp.insert( _mol );
       if (inserter.second)
@@ -94 +124 @@
 }
 
+const World::AtomSet& MoleculeOfAtomSelectionDescriptor_impl::getSelectedAtoms() const{
+  return World::getInstance().selectedAtoms;
+}
+
 MoleculeDescriptor MoleculesByAtomSelection(){
   return MoleculeDescriptor(MoleculeDescriptor::impl_ptr(new MoleculeOfAtomSelectionDescriptor_impl()));