Changeset 92d756 for src/Actions/SelectionAction/NotMoleculeByFormulaAction.cpp

Timestamp:

Dec 16, 2010, 5:32:22 PM (14 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:

125002

Parents:

0bbfa1

git-author:

Frederik Heber <heber@…> (12/07/10 22:05:18)

git-committer:

Frederik Heber <heber@…> (12/16/10 17:32:22)

Message:

Larger update of selections.

• new selections:
  • NotMoleculeByOrderAction
  • MoleculeByNameAction
  • NotMoleculeByNameAction
• exchanged all loops in present selections by BOOST_FOREACHs
• used AtomsBySelection() and MoleculesBySelection() to more cleverly store stuff for undo state.

• new MoleculeOrderDescriptor (outsource from SearchMoleculeByOrder).

File:

• src/Actions/SelectionAction/NotMoleculeByFormulaAction.cpp (modified) (4 diffs)

src/Actions/SelectionAction/NotMoleculeByFormulaAction.cpp ¶

@@ -26 +26 @@
 #include "World.hpp"
 
+#include <boost/foreach.hpp>
 #include <iostream>
 #include <string>
@@ -38 +39 @@
 /** =========== define the function ====================== */
 Action::state_ptr SelectionNotMoleculeByFormulaAction::performCall() {
-  std::vector<molecule *> selectedMolecules = World::getInstance().getSelectedMolecules();
-
   // obtain information
   getParametersfromValueStorage();
@@ -45 +44 @@
   DoLog(1) && (Log() << Verbose(1) << "Unselecting molecules with chemical formula " << params.formula << ":" << endl);
   std::vector<molecule *> matchingMolecules = World::getInstance().getAllMolecules(MoleculeByFormula(params.formula));
+  std::vector<molecule *> unselectedMolecules;
   for (std::vector<molecule *>::const_iterator iter = matchingMolecules.begin(); iter != matchingMolecules.end(); ++iter) {
+    if (World::getInstance().isSelected(*iter))
+      unselectedMolecules.push_back(*iter);
     DoLog(1) && (Log() << Verbose(1) << "\t" << (*iter)->getId() << ", " << (*iter)->getName() << "." << endl);
   }
   World::getInstance().unselectAllMolecules(MoleculeByFormula(params.formula));
-  return Action::state_ptr(new SelectionNotMoleculeByFormulaState(selectedMolecules,params));
+  return Action::state_ptr(new SelectionNotMoleculeByFormulaState(unselectedMolecules,params));
 }
 
@@ -55 +57 @@
   SelectionNotMoleculeByFormulaState *state = assert_cast<SelectionNotMoleculeByFormulaState*>(_state.get());
 
-  World::getInstance().clearMoleculeSelection();
-  for(std::vector<molecule *>::iterator iter = state->selectedMolecules.begin(); iter != state->selectedMolecules.end(); ++iter)
-    World::getInstance().selectMolecule(*iter);
+  World::getInstance().selectAllMolecules(MoleculeByFormula(state->params.formula));
+  BOOST_FOREACH( molecule *mol, state->unselectedMolecules)
+    World::getInstance().unselectMolecule(mol);
 
   return Action::state_ptr(_state);