Changeset bef3b9

Timestamp:

Oct 27, 2011, 11:07:20 AM (13 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:

9e1709

Parents:

325687

git-author:

Frederik Heber <heber@…> (05/11/11 07:59:39)

git-committer:

Frederik Heber <heber@…> (10/27/11 11:07:20)

Message:

Restructured code in AnalysisDipoleAngularCorrelationAction::performCall().

File:

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

src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp

@@ -29 +29 @@
 #include "LinearAlgebra/Vector.hpp"
 #include "World.hpp"
+#include "WorldTime.hpp"
 
 #include <iostream>
@@ -45 +46 @@
 Action::state_ptr AnalysisDipoleAngularCorrelationAction::performCall() {
   //int ranges[3] = {1, 1, 1};
-  ofstream output;
-  ofstream binoutput;
   string type;
-  BinPairMap *binmap = NULL;
 
   // obtain information
   getParametersfromValueStorage();
 
-  // execute action
+  // open files
+  ofstream output;
+  ofstream binoutput;
   output.open(params.outputname.string().c_str());
   binoutput.open(params.binoutputname.string().c_str());
-  DipoleAngularCorrelationMap *correlationmap = NULL;
+
+  // get selected atoms
   std::vector<atom*> atoms = World::getInstance().getSelectedAtoms();
   LOG(0, "STATUS: There are " << atoms.size() << " selected atoms.");
   ASSERT(!params.periodic, "AnalysisDipoleAngularCorrelationAction() - periodic case not implemented.");
+
+  // calculate dipoles relative to zero orientation and put into maps
+  DipoleAngularCorrelationMap *correlationmap = NULL;
   std::map<atomId_t, Vector> ZeroVector;
   correlationmap = DipoleAngularCorrelation(atoms, ZeroVector);
   OutputCorrelationMap<DipoleAngularCorrelationMap>(&output, correlationmap, OutputDipoleAngularCorrelation_Header, OutputDipoleAngularCorrelation_Value);
-  binmap = BinData( correlationmap, params.BinWidth, params.BinStart, params.BinEnd );
+
+  // bin maps
+  BinPairMap *binmap = BinData( correlationmap, params.BinWidth, params.BinStart, params.BinEnd );
   OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
+
+  // free maps
   delete(binmap);
   delete(correlationmap);
+
+  // close files
   output.close();
   binoutput.close();
+
+  // exit
   return Action::success;
 }