Changeset c1d837 for src/World.cpp

Timestamp:

Feb 10, 2015, 2:09:10 PM (11 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:

329cf3

Parents:

c26617

git-author:

Frederik Heber <heber@…> (02/10/15 12:18:33)

git-committer:

Frederik Heber <heber@…> (02/10/15 14:09:10)

Message:

FIX: [push/pop][Atom/Molecule]Selection would store ptrs instead of ids.

• this is potentially risky as popping a selection may occur at a later stage where the ptrs has been deallocated. Hence, we now store only ids and these get reselected on popping.
• also fixed some faulty message with respect to associated Actions.

File:

• src/World.cpp (modified) (5 diffs)

src/World.cpp

@@ -48 +48 @@
 #include "Descriptors/AtomDescriptor.hpp"
 #include "Descriptors/AtomDescriptor_impl.hpp"
+#include "Descriptors/AtomIdDescriptor.hpp"
 #include "Descriptors/AtomSelectionDescriptor.hpp"
 #include "Descriptors/MoleculeDescriptor.hpp"
 #include "Descriptors/MoleculeDescriptor_impl.hpp"
+#include "Descriptors/MoleculeIdDescriptor.hpp"
 #include "Descriptors/MoleculeSelectionDescriptor.hpp"
 #include "Descriptors/SelectiveConstIterator_impl.hpp"
@@ -559 +561 @@
   OBSERVE;
   NOTIFY(SelectionChanged);
-  selectedAtoms = selectedAtoms_Stack.top();
+  const atomIdsVector_t atomids = selectedAtoms_Stack.top();
+  boost::function<void (const atomId_t)> IdSelector =
+      boost::bind(static_cast<void (World::*)(const atomId_t)>(&World::selectAtom), this, _1);
+  selectedAtoms.clear();
+  std::for_each(atomids.begin(),atomids.end(), IdSelector);
   selectedAtoms_Stack.pop();
 }
@@ -566 +572 @@
   OBSERVE;
   NOTIFY(SelectionChanged);
-  selectedAtoms_Stack.push( selectedAtoms );
+  atomIdsVector_t atomids(countSelectedAtoms(), (atomId_t)-1);
+  std::copy(
+      MapKeyIterator<AtomSelectionConstIterator>(beginAtomSelection()),
+      MapKeyIterator<AtomSelectionConstIterator>(endAtomSelection()),
+      atomids.begin());
+  selectedAtoms_Stack.push( atomids );
   selectedAtoms.clear();
 }
@@ -703 +714 @@
   OBSERVE;
   NOTIFY(SelectionChanged);
-  selectedMolecules = selectedMolecules_Stack.top();
+  const moleculeIdsVector_t moleculeids = selectedMolecules_Stack.top();
+  boost::function<void (const moleculeId_t)> IdSelector =
+      boost::bind(static_cast<void (World::*)(const moleculeId_t)>(&World::selectMolecule), this, _1);
+  selectedMolecules.clear();
+  std::for_each(moleculeids.begin(),moleculeids.end(), IdSelector);
   selectedMolecules_Stack.pop();
 }
@@ -710 +725 @@
   OBSERVE;
   NOTIFY(SelectionChanged);
-  selectedMolecules_Stack.push( selectedMolecules );
+  moleculeIdsVector_t moleculeids(countSelectedMolecules(), (moleculeId_t)-1);
+  boost::function<moleculeId_t (const molecule*)> IdRetriever =
+      boost::bind(&molecule::getId, _1);
+  std::copy(
+      MapKeyIterator<MoleculeSelectionConstIterator>(beginMoleculeSelection()),
+      MapKeyIterator<MoleculeSelectionConstIterator>(endMoleculeSelection()),
+      moleculeids.begin());
+  selectedMolecules_Stack.push( moleculeids );
   selectedMolecules.clear();
 }