Changeset b1f254

Timestamp:

Oct 17, 2009, 4:42:37 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:

3a9fe9

Parents:

c144ed2

Message:

Functions to output correlations directly added.

• new analysis_correlation function: OutputPairCorrelation(), OutputCorrelationToPoint(), OutputCorrelationToSurface()

Location:

src

Files:

• analysis_correlation.cpp (modified) (1 diff)
• analysis_correlation.hpp (modified) (1 diff)

src/analysis_correlation.cpp

@@ -142 +142 @@
   }
 };
+
+/** Prints correlation (double, (atom*,atom*) ) pairs to file.
+ * \param *file file to write to
+ * \param *map map to write
+ */
+void OutputPairCorrelation( ofstream *file, PairCorrelationMap *map )
+{
+  *file << "# BinStart\tAtom1\tAtom2" << endl;
+  for (PairCorrelationMap::iterator runner = map->begin(); runner != map->end(); ++runner) {
+    *file << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
+  }
+};
+
+/** Prints correlation (double, int) pairs to file.
+ * \param *file file to write to
+ * \param *map map to write
+ */
+void OutputCorrelationToPoint( ofstream *file, CorrelationToPointMap *map )
+{
+  *file << "# BinStart\tAtom::x[i]-point.x[i]" << endl;
+  for (CorrelationToPointMap::iterator runner = map->begin(); runner != map->end(); ++runner) {
+    *file << runner->first;
+    for (int i=0;i<NDIM;i++)
+      *file << "\t" << (runner->second.first->node->x[i] - runner->second.second->x[i]);
+    *file << endl;
+  }
+};
+
+/** Prints correlation (double, int) pairs to file.
+ * \param *file file to write to
+ * \param *map map to write
+ */
+void OutputCorrelationToSurface( ofstream *file, CorrelationToSurfaceMap *map )
+{
+  *file << "# BinStart\tTriangle" << endl;
+  for (CorrelationToSurfaceMap::iterator runner = map->begin(); runner != map->end(); ++runner) {
+    *file << runner->first << "\t" << *(runner->second.second) << endl;
+  }
+};
+

src/analysis_correlation.hpp

@@ -50 +50 @@
 double GetBin ( double value, double BinWidth, double BinStart );
 void OutputCorrelation( ofstream *file, BinPairMap *map );
+void OutputPairCorrelation( ofstream *file, BinPairMap *map );
+void OutputCorrelationToPoint( ofstream *file, BinPairMap *map );
+void OutputCorrelationToSurface( ofstream *file, BinPairMap *map );