Changeset e6a9c1 for src/WorldIterators.cpp

Timestamp:

Mar 4, 2010, 10:40:52 AM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

63b56a7

Parents:

6a661c (diff), 66e95e (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'MenuRefactoring' into QT4Refactoring

Conflicts:

molecuilder/src/Makefile.am

File:

• src/WorldIterators.cpp (modified) (3 diffs)

src/WorldIterators.cpp

@@ -8 +8 @@
 #include "Descriptors/AtomDescriptor.hpp"
 #include "Descriptors/AtomDescriptor_impl.hpp"
+#include "Descriptors/MoleculeDescriptor.hpp"
+#include "Descriptors/MoleculeDescriptor_impl.hpp"
 #include "atom.hpp"
+#include "molecule.hpp"
 #include "World.hpp"
+
+/********************** Atoms *************************/
 
 World::AtomIterator::AtomIterator(){
@@ -76 +81 @@
 
 void World::AtomIterator::advanceState(){
+  // go forward until we have a matching atom or the end is reached
   while((state!=world->atoms.end()) && (!descr->predicate(*state))){
     ++state;
@@ -85 +91 @@
   return index;
 }
+
+/*********************************** Molecules ************************/
+
+World::MoleculeIterator::MoleculeIterator(){
+  state = World::get()->moleculeEnd();
+}
+
+World::MoleculeIterator::MoleculeIterator(MoleculeDescriptor _descr, World* _world) :
+    descr(_descr.get_impl()),
+    index(0),
+    world(_world)
+{
+  state = world->molecules.begin();
+  advanceState();
+}
+
+World::MoleculeIterator::MoleculeIterator(const MoleculeIterator& rhs) :
+    state(rhs.state),
+    descr(rhs.descr),
+    index(rhs.index),
+    world(rhs.world)
+  {}
+
+World::MoleculeIterator& World::MoleculeIterator::operator=(const MoleculeIterator& rhs)
+{
+  if(&rhs!=this){
+    state=rhs.state;
+    descr=rhs.descr;
+    index=rhs.index;
+    world=rhs.world;
+  }
+  return *this;
+}
+
+World::MoleculeIterator& World::MoleculeIterator::operator++(){
+  ++state;
+  ++index;
+  advanceState();
+  return *this;
+}
+
+World::MoleculeIterator World::MoleculeIterator::operator++(int){
+  MoleculeIterator res(*this);
+  ++(*this);
+  return res;
+}
+
+bool World::MoleculeIterator::operator==(const MoleculeIterator& rhs){
+  return state==rhs.state;
+}
+
+bool World::MoleculeIterator::operator==(const World::MoleculeSet::iterator& rhs){
+  return state==rhs;
+}
+
+bool World::MoleculeIterator::operator!=(const MoleculeIterator& rhs){
+  return state!=rhs.state;
+}
+
+bool World::MoleculeIterator::operator!=(const World::MoleculeSet::iterator& rhs){
+  return state!=rhs;
+}
+
+molecule* World::MoleculeIterator::operator*(){
+  return (*state).second;
+}
+
+void World::MoleculeIterator::advanceState(){
+  while((state!=world->molecules.end()) && (!descr->predicate(*state))){
+    ++state;
+    ++index;
+  }
+}
+
+int World::MoleculeIterator::getCount(){
+  return index;
+}
+