Changeset 8ad68b for src/Actions/UndoRedoHelpers.cpp

Timestamp:

Feb 7, 2016, 5:57:03 AM (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:

918a6c

Parents:

5cf341

git-author:

Frederik Heber <heber@…> (10/28/15 12:09:43)

git-committer:

Frederik Heber <heber@…> (02/07/16 05:57:03)

Message:

AddAction and UndoRedoHelpers' AddAtomsFromAtomicInfo use recreate..().

File:

• src/Actions/UndoRedoHelpers.cpp (modified) (2 diffs)

src/Actions/UndoRedoHelpers.cpp

@@ -58 +58 @@
     // re-create the atom
     LOG(3, "DEBUG: Re-adding atom " << atoms[i].getId() << ".");
-    atom *Walker = World::getInstance().createAtom();
-    if (!atoms[i].setAtom(*Walker)) {
+    atom *Walker = World::getInstance().recreateAtom(atoms[i].getId());
+    if ((Walker != NULL) && (!atoms[i].setAtom(*Walker))) {
       ELOG(1, "Failed to set id.");
-      World::getInstance().destroyAtom(Walker);
+      if (Walker != NULL)
+        World::getInstance().destroyAtom(Walker);
       break;
     }
@@ -82 +83 @@
     // re-create the atom
     LOG(3, "DEBUG: Re-adding molecule " << iter->first << ".");
-    molecule *mol_Walker = World::getInstance().createMolecule();
-
-    // reset the mol id
-    bool status = true;
-    if (mol_Walker->getId() != iter->first)
-      status &= mol_Walker->changeId(iter->first);
+    molecule *mol_Walker = World::getInstance().recreateMolecule(iter->first);
+    status &= (mol_Walker != NULL);
 
     // add all its atoms