Changeset 92e5cb for src/Actions

Timestamp:

Feb 3, 2011, 9:51:19 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, 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:

b25fa3

Parents:

cd7a87

git-author:

Frederik Heber <heber@…> (12/30/10 11:10:50)

git-committer:

Frederik Heber <heber@…> (02/03/11 09:51:19)

Message:

Refactored Output..Correlation...() code into a single templated one.

• template function OutputCorrelationMap() that accepts two function pointers for header and value to print the map's specifics.
• all other function have been refactored into these two output functions per CorrelationMap type.

TESTFIXES:

• Analysis/1-4,6: as the output files changed due to different header and extended contents, we had to replace them. However, each single one was checked by eye whether it differed in the old places (and they did not).
• AnalysisCorrelationToPointUnitTest: OutputCorrelation -> OutputCorrelationMap
• AnalysisCorrelationToSurfaceUnitTest: OutputCorrelation -> OutputCorrelationMap

Location:

src/Actions/AnalysisAction

Files:

• DipoleAngularCorrelationAction.cpp (modified) (1 diff)
• PairCorrelationAction.cpp (modified) (1 diff)
• PointCorrelationAction.cpp (modified) (1 diff)
• SurfaceCorrelationAction.cpp (modified) (2 diffs)

src/Actions/AnalysisAction/DipoleAngularCorrelationAction.cpp

@@ -61 +61 @@
   ASSERT(!params.periodic, "AnalysisDipoleAngularCorrelationAction() - periodic case not implemented.");
   correlationmap = DipoleAngularCorrelation(molecules);
-  OutputDipoleAngularCorrelation(&output, correlationmap);
+  OutputCorrelationMap<DipoleAngularCorrelationMap>(&output, correlationmap, OutputDipoleAngularCorrelation_Header, OutputDipoleAngularCorrelation_Value);
   binmap = BinData( correlationmap, params.BinWidth, params.BinStart, params.BinEnd );
-  OutputCorrelation ( &binoutput, binmap );
+  OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
   delete(binmap);
   delete(correlationmap);

src/Actions/AnalysisAction/PairCorrelationAction.cpp

@@ -62 +62 @@
   else
     correlationmap = PairCorrelation(molecules, params.elements);
-  OutputPairCorrelation(&output, correlationmap);
+  OutputCorrelationMap<PairCorrelationMap>(&output, correlationmap, OutputPairCorrelation_Header, OutputPairCorrelation_Value);
   binmap = BinData( correlationmap, params.BinWidth, params.BinStart, params.BinEnd );
-  OutputCorrelation ( &binoutput, binmap );
+  OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
   delete(binmap);
   delete(correlationmap);

src/Actions/AnalysisAction/PointCorrelationAction.cpp

@@ -67 +67 @@
   else
     correlationmap = CorrelationToPoint(molecules, params.elements, &params.Point);
-  OutputCorrelationToPoint(&output, correlationmap);
+  OutputCorrelationMap<CorrelationToPointMap>(&output, correlationmap, OutputCorrelationToPoint_Header, OutputCorrelationToPoint_Value);
   binmap = BinData( correlationmap, params.BinWidth, params.BinStart, params.BinEnd );
-  OutputCorrelation ( &binoutput, binmap );
+  OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
   delete(binmap);
   delete(correlationmap);

src/Actions/AnalysisAction/SurfaceCorrelationAction.cpp

@@ -81 +81 @@
     surfacemap = CorrelationToSurface( molecules, params.elements, TesselStruct, LCList);
   delete LCList;
-  OutputCorrelationToSurface(&output, surfacemap);
+  OutputCorrelationMap<CorrelationToSurfaceMap>(&output, surfacemap, OutputCorrelationToSurface_Header, OutputCorrelationToSurface_Value);
   // check whether radius was appropriate
   {
@@ -90 +90 @@
   }
   binmap = BinData( surfacemap, params.BinWidth, params.BinStart, params.BinEnd );
-  OutputCorrelation ( &binoutput, binmap );
+  OutputCorrelationMap<BinPairMap> ( &binoutput, binmap, OutputCorrelation_Header, OutputCorrelation_Value );
   delete TesselStruct;  // surfacemap contains refs to triangles! delete here, not earlier!
   delete(binmap);