Changeset 97445f for src/Descriptors/MoleculeOrderDescriptor.cpp

Timestamp:

Jul 24, 2015, 4:44:34 PM (9 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:

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/MoleculeOrderDescriptor.cpp (modified) (3 diffs)

src/Descriptors/MoleculeOrderDescriptor.cpp

@@ -50 +50 @@
 {}
 
-bool MoleculeOrderDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> _molecule)
+bool MoleculeOrderDescriptor_impl::predicate(const std::pair<moleculeId_t,const molecule*> _molecule) const
 {
-  molecule *mol = find();
+  const molecule *mol = find();
   return (mol == _molecule.second);
 }
@@ -61 +61 @@
 
 World::MoleculeSet& MoleculeOrderDescriptor_impl::getMolecules()
+{
+  return World::getInstance().molecules;
+}
+
+const World::MoleculeSet& MoleculeOrderDescriptor_impl::getMolecules() const
 {
   return World::getInstance().molecules;
@@ -95 +100 @@
 }
 
+const molecule* MoleculeOrderDescriptor_impl::find() const {
+  const World::MoleculeSet &molecules = getMolecules();
+
+  int i=0;
+  const molecule *mol = NULL;
+  if (id == 0) {
+    return NULL;
+  } else if (id > 0) {
+    World::MoleculeSet::const_iterator res = molecules.begin();
+    for (; res != molecules.end(); ++res) { // when iterator is normal, ++ goes forward!
+      ++i;
+      if (id == i) {
+        mol = res->second;
+        break;
+      }
+    }
+  } else {
+    World::MoleculeSet::const_reverse_iterator res = molecules.rbegin();
+    for (; res != molecules.rend(); ++res) {  // when iterator is reverse, ++ goes backward!
+      --i;
+      if (id == i) {
+        mol = res->second;
+        break;
+      }
+    }
+  }
+
+  return mol;
+}
+
+
 vector<molecule*> MoleculeOrderDescriptor_impl::findAll(){
   molecule *res = find();
   return (res)?(vector<molecule*>(1,res)):(vector<molecule*>());
 }
+
+vector<const molecule*> MoleculeOrderDescriptor_impl::findAll() const {
+  const molecule *res = find();
+  return (res)?(vector<const molecule*>(1,res)):(vector<const molecule*>());
+}