Changeset a7a087

Timestamp:

Aug 12, 2010, 4:31:02 PM (15 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:

faa1c9

Parents:

51769f

Message:

new function World::changeMoleculeId().

• copied from changeAtomId()
• needed for undoing changes to the set of molecules in the World.

Location:

src

Files:

• World.cpp (modified) (1 diff)
• World.hpp (modified) (1 diff)
• molecule.cpp (modified) (1 diff)
• molecule.hpp (modified) (1 diff)

src/World.cpp

@@ -208 +208 @@
       atoms.erase(oldId);
       atoms.insert(pair<atomId_t,atom*>(newId,target));
+      return true;
+    }
+    else{
+      return false;
+    }
+  }
+}
+
+bool World::changeMoleculeId(moleculeId_t oldId, moleculeId_t newId, molecule* target){
+  OBSERVE;
+  // in case this call did not originate from inside the atom, we redirect it,
+  // to also let it know that it has changed
+  if(!target){
+    target = molecules[oldId];
+    ASSERT(target,"Molecule with that ID not found");
+    return target->changeId(newId);
+  }
+  else{
+    if(reserveMoleculeId(newId)){
+      molecules.erase(oldId);
+      molecules.insert(pair<moleculeId_t,molecule*>(newId,target));
       return true;
     }

src/World.hpp

@@ -219 +219 @@
 
   /**
+   * used when changing an molecule Id.
+   * Unless you are calling this method from inside an moleucle don't fiddle with the third parameter.
+   *
+   * Return value indicates wether the change could be done or not.
+   */
+  bool changeMoleculeId(moleculeId_t oldId, moleculeId_t newId, molecule* target=0);
+
+  /**
    * Produces a process that calls a function on all Atoms matching a given descriptor. The process is not
    * called at this time, so it can be passed around, stored inside menuItems etc.

src/molecule.cpp

@@ -89 +89 @@
   strncpy(name,_name.c_str(),MAXSTRINGSIZE);
 }
+
+bool molecule::changeId(moleculeId_t newId){
+  // first we move ourselves in the world
+  // the world lets us know if that succeeded
+  if(World::getInstance().changeMoleculeId(id,newId,this)){
+    id = newId;
+    return true;
+  }
+  else{
+    return false;
+  }
+}
+
 
 moleculeId_t molecule::getId(){

src/molecule.hpp

@@ -141 +141 @@
   bool hasElement(const std::string&) const;
 
+  virtual bool changeId(atomId_t newId);
 
   iterator begin();