Changeset f10b0c for src/Actions/AnalysisAction/PairCorrelationAction.cpp

Timestamp:

Jun 11, 2012, 9:53:19 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, Candidate_v1.7.0, 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:

95f965

Parents:

b9c69d

git-author:

Michael Ankele <ankele@…> (04/24/12 13:55:16)

git-committer:

Frederik Heber <heber@…> (06/11/12 09:53:19)

Message:

disastrously big and ugly commit

• using new Parameter<T> classes:
  • Actions
  • Queries (all UIs)

• TODO:
  • actions crash cause Value is unset
  • no query<BoxVector>

File:

• src/Actions/AnalysisAction/PairCorrelationAction.cpp (modified) (2 diffs)

src/Actions/AnalysisAction/PairCorrelationAction.cpp

@@ -51 +51 @@
 
   // execute action
-  output.open(params.outputname.string().c_str());
-  binoutput.open(params.binoutputname.string().c_str());
+  output.open(params.outputname.get().string().c_str());
+  binoutput.open(params.binoutputname.get().string().c_str());
   PairCorrelationMap *correlationmap = NULL;
-  ASSERT(params.elements.size() == 2,
+  ASSERT(params.elements.get().size() == 2,
       "AnalysisPairCorrelationAction::performCall() - Exactly two elements are required for pair correlation.");
-  std::vector<const element *>::const_iterator elemiter = params.elements.begin();
+  std::vector<const element *>::const_iterator elemiter = params.elements.get().begin();
   const World::AtomComposite atoms_first = World::getInstance().getAllAtoms(AtomByType(*(elemiter++)));
   const World::AtomComposite atoms_second = World::getInstance().getAllAtoms(AtomByType(*(elemiter++)));
-  ASSERT(elemiter == params.elements.end(),
+  ASSERT(elemiter == params.elements.get().end(),
       "AnalysisPairCorrelationAction::performCall() - Exactly two elements are required for pair correlation.");
-  double max_distance = params.BinEnd;
-  if (params.BinEnd <= 0.) {
+  double max_distance = params.BinEnd.get();
+  if (params.BinEnd.get() <= 0.) {
     // find max distance within box from diagonal
     const RealSpaceMatrix &M = World::getInstance().getDomain().getM();
@@ -69 +69 @@
   correlationmap = PairCorrelation(atoms_first, atoms_second, max_distance);
   OutputCorrelationMap<PairCorrelationMap>(&output, correlationmap, OutputPairCorrelation_Header, OutputPairCorrelation_Value);
-  binmap = BinData( correlationmap, params.BinWidth, params.BinStart, params.BinEnd );
+  binmap = BinData( correlationmap, params.BinWidth.get(), params.BinStart.get(), params.BinEnd.get() );
   OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
   delete(binmap);