Changeset 97445f for src/Descriptors/MoleculeDescriptor.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/MoleculeDescriptor.cpp (modified) (10 diffs)

src/Descriptors/MoleculeDescriptor.cpp

@@ -49 +49 @@
 
 typedef World::MoleculeSet::internal_iterator molecules_iter_t;
+typedef World::MoleculeSet::const_iterator const_molecules_iter_t;
 
 /************************ Forwarding object **************************************/
@@ -75 +76 @@
 }
 
+const molecule* MoleculeDescriptor::find() const {
+  return const_cast<const impl_t &>(*impl).find();
+}
+
 std::vector<molecule*> MoleculeDescriptor::findAll(){
   return impl->findAll();
 }
 
+std::vector<const molecule*> MoleculeDescriptor::findAll() const{
+  return const_cast<const impl_t &>(*impl).findAll();
+}
+
 MoleculeDescriptor::impl_ptr MoleculeDescriptor::get_impl() const{
   return impl;
@@ -100 +109 @@
 }
 
+const World::MoleculeSet& MoleculeDescriptor_impl::getMolecules() const{
+  return World::getInstance().molecules;
+}
+
 molecule* MoleculeDescriptor_impl::find() {
   World::MoleculeSet &molecules = getMolecules();
-  molecules_iter_t res = find_if(molecules.begin_internal(),molecules.end_internal(),boost::bind(&MoleculeDescriptor_impl::predicate,this,_1));
+  molecules_iter_t res = find_if(
+      molecules.begin_internal(),molecules.end_internal(),
+      boost::bind(&MoleculeDescriptor_impl::predicate,
+              this,_1));
   return (res!=molecules.end_internal())?((*res).second):0;
+}
+
+const molecule* MoleculeDescriptor_impl::find() const {
+  const World::MoleculeSet &molecules = getMolecules();
+  const_molecules_iter_t res = find_if(
+      molecules.begin(),molecules.end(),
+      boost::bind(&MoleculeDescriptor_impl::predicate,
+              this,_1));
+  return (res!=molecules.end())?((*res).second):0;
 }
 
@@ -111 +136 @@
   for_each(molecules.begin_internal(),
            molecules.end_internal(),
-           boost::bind(&MoleculeDescriptor_impl::checkAndAdd,
-                       this,&res,_1));
+           boost::bind(static_cast<void (MoleculeDescriptor_impl::*)(
+               std::vector<molecule*> *,
+               std::pair<moleculeId_t,molecule*>)>(&MoleculeDescriptor_impl::checkAndAdd),
+                       this,boost::cref(&res),_1));
   return res;
 }
 
-void MoleculeDescriptor_impl::checkAndAdd(std::vector<molecule*> *v,std::pair<moleculeId_t,molecule*> p){
+vector<const molecule*> MoleculeDescriptor_impl::findAll() const {
+  vector<const molecule*> res;
+  const World::MoleculeSet &molecules = getMolecules();
+  for_each(molecules.begin(),
+           molecules.end(),
+           boost::bind(static_cast<void (MoleculeDescriptor_impl::*)(
+               std::vector<const molecule*> *,
+               std::pair<moleculeId_t,const molecule*>) const>(&MoleculeDescriptor_impl::checkAndAdd),
+                       boost::cref(this),&res,_1));
+  return res;
+}
+
+void MoleculeDescriptor_impl::checkAndAdd(
+    std::vector<molecule*> *v,
+    std::pair<moleculeId_t,molecule*> p){
   if(predicate(p)){
     v->push_back(p.second);
@@ -122 +163 @@
 }
 
+void MoleculeDescriptor_impl::checkAndAdd(
+    std::vector<const molecule*> *v,
+    std::pair<moleculeId_t,const molecule*> p) const{
+  if(predicate(p)){
+    v->push_back(p.second);
+  }
+}
+
 /************************** Universe and Emptyset *****************/
 
@@ -130 +179 @@
 {}
 
-bool MoleculeAllDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*>){
+bool MoleculeAllDescriptor_impl::predicate(const std::pair<moleculeId_t,const molecule*>) const{
   return true;
 }
@@ -144 +193 @@
 {}
 
-bool MoleculeNoneDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*>){
+bool MoleculeNoneDescriptor_impl::predicate(const std::pair<moleculeId_t,const molecule*>) const{
   return false;
 }
@@ -162 +211 @@
 {}
 
-bool MoleculeAndDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){
+bool MoleculeAndDescriptor_impl::predicate(const std::pair<moleculeId_t,const molecule*> molecule) const{
   return lhs->predicate(molecule) && rhs->predicate(molecule);
 }
@@ -178 +227 @@
 }
 
-bool MoleculeOrDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){
+bool MoleculeOrDescriptor_impl::predicate(const std::pair<moleculeId_t,const molecule*> molecule) const{
   return lhs->predicate(molecule) || rhs->predicate(molecule);
 }
@@ -198 +247 @@
 }
 
-bool MoleculeNotDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){
+bool MoleculeNotDescriptor_impl::predicate(const std::pair<moleculeId_t,const molecule*> molecule) const{
  return !(arg->predicate(molecule));
 }