Changeset 790807

Timestamp:

Jan 30, 2010, 7:00:47 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:

1f1b23, 271e17

Parents:

d6eb80

Message:

Output....Correlation() don't prepend header line with '#', BinData() changed to just calculate BinEnd by itself.

• BinData(): If BinEnd < BinStart, BinStart is taken over and just BinEnd calculate by GetMinMax().
• this is needed for many histograms to be added on top of one another, there we need to have the same bins in each.
• in all Output..Correlation() functions the '#' was eliminiated as pgfplots does not like it.

Location:

src

Files:

• analysis_correlation.cpp (modified) (4 diffs)
• analysis_correlation.hpp (modified) (2 diffs)

src/analysis_correlation.cpp

@@ -370 +370 @@
 {
   Info FunctionInfo(__func__);
-  *file << "# BinStart\tCount" << endl;
+  *file << "BinStart\tCount" << endl;
   for (BinPairMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first << "\t" << runner->second << endl;
@@ -383 +383 @@
 {
   Info FunctionInfo(__func__);
-  *file << "# BinStart\tAtom1\tAtom2" << endl;
+  *file << "BinStart\tAtom1\tAtom2" << endl;
   for (PairCorrelationMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
@@ -396 +396 @@
 {
   Info FunctionInfo(__func__);
-  *file << "# BinStart\tAtom::x[i]-point.x[i]" << endl;
+  *file << "BinStart\tAtom::x[i]-point.x[i]" << endl;
   for (CorrelationToPointMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first;
@@ -412 +412 @@
 {
   Info FunctionInfo(__func__);
-  *file << "# BinStart\tTriangle" << endl;
+  *file << "BinStart\tTriangle" << endl;
   for (CorrelationToSurfaceMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
     *file << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;

src/analysis_correlation.hpp

@@ -90 +90 @@
 /** Puts given correlation data into bins of given size (histogramming).
  * Note that BinStart and BinEnd are desired to fill the complete range, even where Bins are zero. If this is
- * not desired, give equal BinStart and BinEnd and the map will contain only Bins where the count is one or greater.
+ * not desired, give equal BinStart and BinEnd and the map will contain only Bins where the count is one or greater. If a
+ * certain start value is desired, give BinStart and a BinEnd that is smaller than BinStart, then only BinEnd will be
+ * calculated automatically, i.e. BinStart = 0. and BinEnd = -1. .
  * Also note that the range is given inclusive, i.e. [ BinStart, BinEnd ].
  * \param *map map of doubles to count
@@ -114 +116 @@
   if (BinStart == BinEnd) { // if same, find range ourselves
     GetMinMax( map, start, end);
-  } else { // if not, initialise range to zero
+  } else if (BinEnd < BinStart) { // if BinEnd smaller, just look for new max
+    GetMinMax( map, start, end);
+    start = BinStart;
+  } else { // else take both values
     start = BinStart;
     end = BinEnd;