Changeset 0d9546

Timestamp:

Mar 2, 2011, 9:53:08 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:

2e4105

Parents:

1363de

git-author:

Frederik Heber <heber@…> (02/25/11 20:35:47)

git-committer:

Frederik Heber <heber@…> (03/02/11 21:53:08)

Message:

new function atom::unsetMolecule().

• is meant along with setMolecule() to be used by molecule only to allow for (un)setting mol reference.
• atom::(un)setMolecule() is private.
• AtomicInfo added also as friend to atom::setMolecule().

Location:

src

Files:

• atom.cpp (modified) (1 diff)
• atom.hpp (modified) (3 diffs)

src/atom.cpp

@@ -290 +290 @@
 }
 
+void atom::unsetMolecule()
+{
+  // take this atom from the old molecule
+  ASSERT(!mol->containsAtom(this),
+      "atom::unsetMolecule() - old molecule "+toString(mol)+" still contains us!");
+  mol = NULL;
+}
+
 molecule* atom::getMolecule() const {
   return mol;

src/atom.hpp

@@ -34 +34 @@
 /****************************************** forward declarations *****************************/
 
+class AtomicInfo;
 class Vector;
 class World;
@@ -191 +192 @@
    virtual void setId(atomId_t);
 
-   /** Makes the atom be contained in the new molecule \a *_mol.
-    * Uses atom::removeFromMolecule() to delist from old molecule.
-    * \param *_mol pointer to new molecule
-    */
-   void setMolecule(molecule*);
-
    /** Returns pointer to the molecule which atom belongs to.
     * \return containing molecule
@@ -235 +230 @@
     virtual ~atom();
   private:
+    friend class molecule;
+    friend class AtomicInfo;
+    /** Makes the atom be contained in the new molecule \a *_mol.
+     * Uses atom::removeFromMolecule() to delist from old molecule.
+     * \param *_mol pointer to new molecule
+     */
+    void setMolecule(molecule*);
+
+    /** Makes the atom be contained in the no molecule.
+     * Use atom::removeFromMolecule() to delist from old molecule,
+     * this assume that the molecule already knows about it.
+     */
+    void unsetMolecule();
+
+
+  private:
     molecule *mol; // !< the molecule this atom belongs to
     World* world;