Changeset 97445f for src/Descriptors/MoleculeSelectionDescriptor.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/MoleculeSelectionDescriptor.cpp (modified) (3 diffs)

src/Descriptors/MoleculeSelectionDescriptor.cpp

@@ -44 +44 @@
 MoleculeSelectionDescriptor_impl::~MoleculeSelectionDescriptor_impl(){}
 
-bool MoleculeSelectionDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){
+bool MoleculeSelectionDescriptor_impl::predicate(const std::pair<moleculeId_t,const molecule*> molecule) const{
   return getSelectedMolecules().count(molecule.first);
 }
@@ -52 +52 @@
   World::MoleculeSet::internal_iterator begin = set.begin_internal();
   return (begin!=set.end_internal())?(begin->second):0;
+}
+
+const molecule* MoleculeSelectionDescriptor_impl::find() const {
+  const World::MoleculeSet &set = getSelectedMolecules();
+  World::MoleculeSet::const_iterator begin = set.begin();
+  return (begin!=set.end())?(begin->second):0;
 }
 
@@ -64 +70 @@
 }
 
+std::vector<const molecule*> MoleculeSelectionDescriptor_impl::findAll() const {
+  std::vector<const molecule*> res;
+  const World::MoleculeSet &set = getSelectedMolecules();
+  transform(set.begin(),
+           set.end(),
+           back_inserter(res),
+           _take<molecule*,World::MoleculeSet::value_type>::get);
+  return res;
+}
+
 World::MoleculeSet& MoleculeSelectionDescriptor_impl::getSelectedMolecules(){
+  return World::getInstance().selectedMolecules;
+}
+
+const World::MoleculeSet& MoleculeSelectionDescriptor_impl::getSelectedMolecules() const{
   return World::getInstance().selectedMolecules;
 }