Changeset bd61b41 for src/analysis_correlation.hpp

Timestamp:

Mar 3, 2010, 7:10:36 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:

271e17

Parents:

3930eb

git-author:

Frederik Heber <heber@…> (03/03/10 18:41:03)

git-committer:

Frederik Heber <heber@…> (03/03/10 19:10:36)

Message:

BUGFIX: rounding imprecision let values appear twice in BinMap.

• we fix this by always converting bin to integer and then back to double when putting into map in BinData()
• GetBin returns integer

Signed-off-by: Frederik Heber <heber@…>

File:

• src/analysis_correlation.hpp (modified) (3 diffs)

src/analysis_correlation.hpp

@@ -51 +51 @@
 CorrelationToPointMap *PeriodicCorrelationToPoint(MoleculeListClass * const &molecules, const element * const type, const Vector *point, const int ranges[NDIM] );
 CorrelationToSurfaceMap *PeriodicCorrelationToSurface(MoleculeListClass * const &molecules, const element * const type, const Tesselation * const Surface, const LinkedCell *LC, const int ranges[NDIM] );
-double GetBin ( const double value, const double BinWidth, const double BinStart );
+int GetBin ( const double value, const double BinWidth, const double BinStart );
 void OutputCorrelation( ofstream * const file, const BinPairMap * const map );
 void OutputPairCorrelation( ofstream * const file, const BinPairMap * const map );
@@ -101 +101 @@
 {
   BinPairMap *outmap = new BinPairMap;
-  double bin = 0.;
+  int bin = 0;
   double start = 0.;
   double end = 0.;
@@ -117 +117 @@
     start = BinStart;
     end = BinEnd;
-    for (double runner = start; runner <= end; runner += BinWidth)
-      outmap->insert( pair<double, int> (runner, 0) );
+    for (int runner = 0; runner <= ceil((end-start)/BinWidth); runner++)
+      outmap->insert( pair<double, int> ((double)runner*BinWidth+start, 0) );
   }
 
   for (typename T::iterator runner = map->begin(); runner != map->end(); ++runner) {
     bin = GetBin (runner->first, BinWidth, start);
-    BinPairMapInserter = outmap->insert ( pair<double, int> (bin, 1) );
+    BinPairMapInserter = outmap->insert ( pair<double, int> ((double)bin*BinWidth+start, 1) );
     if (!BinPairMapInserter.second) {  // bin already present, increase
       BinPairMapInserter.first->second += 1;