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

Timestamp:

Dec 16, 2010, 5:32:22 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, 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:

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/MoleculeByOrderAction.cpp (modified) (5 diffs)

src/Actions/SelectionAction/MoleculeByOrderAction.cpp

@@ -23 +23 @@
 #include "Helpers/Log.hpp"
 #include "Helpers/Verbose.hpp"
+#include "Descriptors/MoleculeOrderDescriptor.hpp"
 #include "World.hpp"
 
@@ -37 +38 @@
 /** =========== define the function ====================== */
 
-molecule * SearchMoleculeByOrder(int molindex)
-{
-  molecule *mol = NULL;
-  std::vector<molecule *> molecules = World::getInstance().getAllMolecules();
-  int i=0;
-  if (molindex > 0) {
-    std::vector<molecule *>::const_iterator iter = molecules.begin();
-    for (;iter != molecules.end();++iter) {
-      ++i;
-      if (molindex == i)
-        break;
-    }
-    mol = *iter;
-  } else {
-    std::vector<molecule *>::const_reverse_iterator iter = molecules.rbegin();
-    for (;iter != molecules.rend();--iter) {
-      --i;
-      if (molindex == i)
-        break;
-    }
-    mol = *iter;
-  }
-
-  return mol;
-}
-
 Action::state_ptr SelectionMoleculeByOrderAction::performCall() {
   // obtain information
   getParametersfromValueStorage();
 
-  molecule *mol = SearchMoleculeByOrder(params.molindex);
+  molecule *mol = World::getInstance().getMolecule(MoleculeByOrder(params.molindex));
 
   if (mol != NULL) {
@@ -73 +48 @@
       DoLog(1) && (Log() << Verbose(1) << "Selecting molecule " << mol->name << endl);
       World::getInstance().selectMolecule(mol);
-      return Action::state_ptr(new SelectionMoleculeByOrderState(params));
+      return Action::state_ptr(new SelectionMoleculeByOrderState(mol, params));
     } else {
       return Action::success;
@@ -85 +60 @@
   SelectionMoleculeByOrderState *state = assert_cast<SelectionMoleculeByOrderState*>(_state.get());
 
-  molecule *mol = SearchMoleculeByOrder(state->params.molindex);
-
-  if (mol != NULL) {
-    World::getInstance().unselectMolecule(mol);
-    return Action::state_ptr(_state);
-  } else {
-    return Action::failure;
-  }
+  World::getInstance().unselectMolecule(state->mol);
+  return Action::state_ptr(_state);
 }
 
@@ -98 +67 @@
   SelectionMoleculeByOrderState *state = assert_cast<SelectionMoleculeByOrderState*>(_state.get());
 
-  molecule *mol = SearchMoleculeByOrder(state->params.molindex);
-
-  if (mol != NULL) {
-    World::getInstance().selectMolecule(mol);
-    return Action::state_ptr(state);
-  } else {
-    return Action::failure;
-  }
+  World::getInstance().selectMolecule(state->mol);
+  return Action::state_ptr(_state);
 }