Changeset e472eab for src/World.cpp

Timestamp:

Jul 25, 2010, 9:41:34 PM (15 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:

521bbf

Parents:

8d4aa1

Message:

Added new all/none selection actions for atoms and molecules.

• new function World::getSelected...() needed for Undo/Redo of new (Not)AllAtoms/AllMoleculesActions.

File:

• src/World.cpp (modified) (4 diffs)

src/World.cpp

@@ -558 +558 @@
 }
 
-size_t World::countSelectedAtoms() {
+size_t World::countSelectedAtoms() const {
   size_t count = 0;
-  for (internal_AtomIterator iter = getAtomIter_internal(AllAtoms()); iter != atomEnd_internal(); ++iter)
+  for (AtomSet::const_iterator iter = selectedAtoms.begin(); iter != selectedAtoms.end(); ++iter)
     count++;
   return count;
 }
 
-bool World::isSelected(atom *atom) {
+bool World::isSelected(atom *atom) const {
   return selectedAtoms.find(atom->getId()) != selectedAtoms.end();
 }
+
+const std::vector<atom *> World::getSelectedAtoms() const {
+  std::vector<atom *> returnAtoms;
+  returnAtoms.resize(countSelectedAtoms());
+  int count = 0;
+  for (AtomSet::const_iterator iter = selectedAtoms.begin(); iter != selectedAtoms.end(); ++iter)
+    returnAtoms[count++] = iter->second;
+  return returnAtoms;
+}
+
 
 // Molecules
@@ -585 +595 @@
 }
 
-void World::selectAllMoleculess(MoleculeDescriptor descr){
+void World::selectAllMolecules(MoleculeDescriptor descr){
   internal_MoleculeIterator begin = getMoleculeIter_internal(descr);
   internal_MoleculeIterator end = moleculeEnd_internal();
@@ -616 +626 @@
 }
 
-void World::unselectAllMoleculess(MoleculeDescriptor descr){
+void World::unselectAllMolecules(MoleculeDescriptor descr){
   internal_MoleculeIterator begin = getMoleculeIter_internal(descr);
   internal_MoleculeIterator end = moleculeEnd_internal();
@@ -637 +647 @@
 }
 
-size_t World::countSelectedMolecules() {
+size_t World::countSelectedMolecules() const {
   size_t count = 0;
-  for (internal_MoleculeIterator iter = getMoleculeIter_internal(AllMolecules()); iter != moleculeEnd_internal(); ++iter)
+  for (MoleculeSet::const_iterator iter = selectedMolecules.begin(); iter != selectedMolecules.end(); ++iter)
     count++;
   return count;
 }
 
-bool World::isSelected(molecule *mol) {
+bool World::isSelected(molecule *mol) const {
   return selectedMolecules.find(mol->getId()) != selectedMolecules.end();
+}
+
+const std::vector<molecule *> World::getSelectedMolecules() const {
+  std::vector<molecule *> returnMolecules;
+  returnMolecules.resize(countSelectedMolecules());
+  int count = 0;
+  for (MoleculeSet::const_iterator iter = selectedMolecules.begin(); iter != selectedMolecules.end(); ++iter)
+    returnMolecules[count++] = iter->second;
+  return returnMolecules;
 }