Changeset 270bdf for src/Descriptors

Timestamp:

Jul 24, 2015, 4:44:34 PM (9 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:

97445f

Parents:

9b3262b

git-author:

Frederik Heber <heber@…> (06/01/15 07:22:29)

git-committer:

Frederik Heber <heber@…> (07/24/15 16:44:34)

Message:

atom::getMolecule() now returns ptr to const molecule.

• changed some places where getMolecule() was used. Most of them required only const access anyway. World is allowed to const'cast the constness away as it commands over molecules anyway.

File:

• src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp (modified) (3 diffs)

src/Descriptors/MoleculeOfAtomSelectionDescriptor.cpp

@@ -35 +35 @@
 #include "CodePatterns/MemDebug.hpp"
 
+#include "Descriptors/MoleculeIdDescriptor.hpp"
 #include "Descriptors/MoleculeOfAtomSelectionDescriptor.hpp"
 #include "Descriptors/MoleculeOfAtomSelectionDescriptor_impl.hpp"
@@ -62 +63 @@
       iter != set.end_internal();
       ++iter) {
-    if (iter->second->getMolecule())
-      return iter->second->getMolecule();
+    if (iter->second->getMolecule()) {
+      return World::getInstance().getMolecule(MoleculeById(iter->second->getMolecule()->getId()));
+    }
   }
   return 0;
@@ -77 +79 @@
       ++iter) {
     if (iter->second->getMolecule()) {
-      inserter = temp.insert( iter->second->getMolecule() );
+      molecule * const _mol =
+          World::getInstance().getMolecule(
+              MoleculeById(iter->second->getMolecule()->getId()));
+      inserter = temp.insert( _mol );
       if (inserter.second)
-        res.push_back(iter->second->getMolecule());
+        res.push_back(_mol);
     }
   }