Changeset f71baf for src/Actions/CommandAction

Timestamp:

Mar 1, 2011, 10:16:39 AM (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:

72d90e

Parents:

5309ba

git-author:

Frederik Heber <heber@…> (02/18/11 10:42:01)

git-committer:

Frederik Heber <heber@…> (03/01/11 10:16:39)

Message:

Made BondGraph an instance of World, removed from config.

• BondGraph is instantiated from start of World and destroyed therein.
• new getter and setter for BondGraph in World.
• rewritten BondLengthTableAction.

File:

• src/Actions/CommandAction/BondLengthTableAction.cpp (modified) (3 diffs)

src/Actions/CommandAction/BondLengthTableAction.cpp

@@ -45 +45 @@
   DoLog(0) && (Log() << Verbose(0) << "Using " << params.BondGraphFileName << " as bond length table." << endl);
   config *configuration = World::getInstance().getConfig();
-  BondGraph *OldBG;
-  if (configuration->BG != NULL) {
-    OldBG = configuration->BG;
-    DoLog(0) && (Log() << Verbose(0) << "There is a bond length table already present." << endl);
-  }
-  configuration->BG = new BondGraph(configuration->GetIsAngstroem());
+  BondGraph *OldBG = World::getInstance().getBondGraph();
+
+  BondGraph *BG = new BondGraph(configuration->GetIsAngstroem());
   if ((!params.BondGraphFileName.empty())
       && boost::filesystem::exists(params.BondGraphFileName)) {
     std::ifstream input(params.BondGraphFileName.string().c_str());
-    if ((input.good()) && (configuration->BG->LoadBondLengthTable(input))) {
+    if ((input.good()) && (BG->LoadBondLengthTable(input))) {
       DoLog(0) && (Log() << Verbose(0) << "Bond length table parsed successfully." << endl);
       input.close();
-      return Action::state_ptr(new CommandBondLengthTableState(*OldBG, params));
+      CommandBondLengthTableState *state = new CommandBondLengthTableState(*OldBG, params);
+      World::getInstance().setBondGraph(BG);  // Changes OldBG, hence have to copy beforehand
+      return Action::state_ptr(state);
     } else {
       DoeLog(1) && (eLog()<< Verbose(1) << "Bond length table parsing failed." << endl);
       input.close();
-      configuration->BG = new BondGraph(*OldBG);
       return Action::failure;
     }
   } else {
     DoeLog(1) && (eLog()<< Verbose(1) << "Bond length table loading failed." << endl);
-    configuration->BG = new BondGraph(*OldBG);
     return Action::failure;
   }
@@ -74 +71 @@
   CommandBondLengthTableState *state = assert_cast<CommandBondLengthTableState*>(_state.get());
 
-  config *configuration = World::getInstance().getConfig();
-  BondGraph *OldBG = new BondGraph(*configuration->BG);
-  configuration->BG = new BondGraph(state->OldBG);
+  BondGraph *OldBG = World::getInstance().getBondGraph();
+  CommandBondLengthTableState *restate = new CommandBondLengthTableState(*OldBG, params);
+  World::getInstance().setBondGraph(new BondGraph(state->OldBG));  // Changes OldBG, hence have to copy beforehand
 
-  return Action::state_ptr(new CommandBondLengthTableState(*OldBG,params));
+  return Action::state_ptr(restate);
 }
 
@@ -84 +81 @@
   CommandBondLengthTableState *state = assert_cast<CommandBondLengthTableState*>(_state.get());
 
-  config *configuration = World::getInstance().getConfig();
-  BondGraph *OldBG = new BondGraph(*configuration->BG);
-  configuration->BG = new BondGraph(state->OldBG);
+  BondGraph *OldBG = World::getInstance().getBondGraph();
+  CommandBondLengthTableState *restate = new CommandBondLengthTableState(*OldBG, params);
+  World::getInstance().setBondGraph(new BondGraph(state->OldBG));  // Changes OldBG, hence have to copy beforehand
 
-  return Action::state_ptr(new CommandBondLengthTableState(*OldBG,params));
+  return Action::state_ptr(restate);
 }