Changeset 270bdf for src/Atom

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.

Location:

src/Atom

Files:

• CopyAtoms/CopyAtoms_withBonds.cpp (modified) (2 diffs)
• atom.cpp (modified) (1 diff)
• atom.hpp (modified) (1 diff)

src/Atom/CopyAtoms/CopyAtoms_withBonds.cpp

@@ -42 +42 @@
 #include "CodePatterns/Assert.hpp"
 #include "CodePatterns/Log.hpp"
+#include "Descriptors/MoleculeIdDescriptor.hpp"
 #include "molecule.hpp"
 #include "WorldTime.hpp"
@@ -93 +94 @@
       original_iter != _atoms.end(); ++original_iter) {
     const atom * const _atom = *original_iter;
-    molecule * const mol = _atom->getMolecule();
+    const molecule * const mol = _atom->getMolecule();
     if (mol != NULL) {
       ASSERT( LookupMap.count(_atom),
           "CopyAtoms_withBonds::operator() - atom "+toString(_atom)+" not found in LookupMap.");
-      mol->AddAtom(LookupMap[_atom]);
+      molecule * non_const_mol = World::getInstance().getMolecule(MoleculeById(mol->getId()));
+      non_const_mol->AddAtom(LookupMap[_atom]);
     }
   }

src/Atom/atom.cpp

@@ -304 +304 @@
 }
 
-molecule* atom::getMolecule() const {
+const molecule* atom::getMolecule() const {
   return mol;
 }

src/Atom/atom.hpp

@@ -193 +193 @@
     * \return containing molecule
     */
-   molecule* getMolecule() const;
+   const molecule* getMolecule() const;
 
    /** Erases the atom in atom::mol's list of atoms and sets it to zero.