Changeset 5cf341

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:

8ad68b

Parents:

840d02

git-author:

Frederik Heber <heber@…> (10/28/15 12:08:04)

git-committer:

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

Message:

Added recreateAtom() and recreateMolecule() to World.

• in order to overcome problems with Qt signals being delayed so much that in between sending and receiving the id of a newly instantiated atom has changed, we need to set the right id (after undo/redo commands) right away. For this, these two new functions are well-suited.

Location:

src

Files:

• World.cpp (modified) (2 diffs)
• World.hpp (modified) (2 diffs)

src/World.cpp

@@ -324 +324 @@
 }
 
+molecule* World::recreateMolecule(const moleculeId_t &_id)
+{
+  molecule *mol = NULL;
+  if (!molecules.count(_id)) {
+    OBSERVE;
+    mol = NewMolecule();
+    mol->setId(_id);
+    // store the molecule by ID
+    molecules[mol->getId()] = mol;
+    _lastchangedmol = mol;
+    _lastchangedmolid = mol->getId();
+    NOTIFY(MoleculeInserted);
+  }
+  return mol;
+}
+
 void World::destroyMolecule(molecule* mol){
   ASSERT(mol,"Molecule that was meant to be destroyed did not exist");
@@ -362 +378 @@
   NOTIFY(AtomInserted);
   return res;
+}
+
+atom *World::recreateAtom(const atomId_t _id){
+  if (!atoms.count(_id)) {
+    OBSERVE;
+    atom *res = NewAtom(_id);
+    res->setWorld(this);
+    // store the atom by ID
+    atoms[res->getId()] = res;
+    _lastchangedatom = res;
+    _lastchangedatomid = res->getId();
+    NOTIFY(AtomInserted);
+    return res;
+  } else
+    return NULL;
 }
 

src/World.hpp

@@ -328 +328 @@
   molecule *createMolecule();
 
+  /**
+   * Recreate a destroyed molecule.
+   * This method assigns the molecule the specified \a _id. It returns NULL of the
+   * id could not be assigned.
+   */
+  molecule *recreateMolecule(const moleculeId_t &_id);
+
   void destroyMolecule(molecule*);
   void destroyMolecule(moleculeId_t);
@@ -336 +343 @@
    */
   atom *createAtom();
+
+  /**
+   * Recreate an atom after it was destroyed.
+   * This method assigns the atom the specified \a _id. It returns NULL of the
+   * id could not be assigned.
+   */
+  atom *recreateAtom(const atomId_t _id);
 
   /**