Changeset 7ba268 for src/Analysis/analysis_correlation.hpp

Timestamp:

Nov 3, 2011, 9:52:29 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:

bbff92

Parents:

13510b (diff), 5837dd (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'DipoleAngularCorrelation' into mergeMaster

Conflicts:

src/World.cpp

• tiny conflict in World.cpp

File:

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

src/Analysis/analysis_correlation.hpp

@@ -31 +31 @@
 #include "CodePatterns/Info.hpp"
 #include "CodePatterns/Log.hpp"
+#include "CodePatterns/Range.hpp"
 #include "CodePatterns/Verbose.hpp"
 #include "Helpers/helpers.hpp"
@@ -46 +47 @@
 
 typedef multimap<double, pair<atom *, atom *> > PairCorrelationMap;
-typedef multimap<double, pair<molecule *, molecule *> > DipoleAngularCorrelationMap;
+typedef multimap<double, atom * > DipoleAngularCorrelationMap;
+typedef multimap<double, pair<molecule *, molecule *> > DipoleCorrelationMap;
 typedef multimap<double, pair<atom *, const Vector *> > CorrelationToPointMap;
 typedef multimap<double, pair<atom *, BoundaryTriangleSet *> > CorrelationToSurfaceMap;
 typedef map<double, int> BinPairMap;
 
+enum ResetWorldTime {
+  DontResetTime,
+  DoResetTime
+};
+
 /********************************************** declarations *******************************/
 
-DipoleAngularCorrelationMap *DipoleAngularCorrelation(std::vector<molecule *> &molecules);
+range<size_t> getMaximumTrajectoryBounds(const std::vector<atom *> &atoms);
+std::map<atomId_t, Vector> CalculateZeroAngularDipole(const std::vector<molecule *> &molecules);
+
+DipoleAngularCorrelationMap *DipoleAngularCorrelation(const Formula &DipoleFormula, const size_t timestep, const std::map<atomId_t, Vector> &ZeroVector, const enum ResetWorldTime DoTimeReset = DontResetTime);
+DipoleCorrelationMap *DipoleCorrelation(std::vector<molecule *> &molecules);
 PairCorrelationMap *PairCorrelation(std::vector<molecule *> &molecules, const std::vector<const element *> &elements);
 CorrelationToPointMap *CorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point );
@@ -65 +76 @@
 void OutputDipoleAngularCorrelation_Header( ofstream * const file );
 void OutputDipoleAngularCorrelation_Value( ofstream * const file, DipoleAngularCorrelationMap::const_iterator &runner );
+void OutputDipoleCorrelation_Header( ofstream * const file );
+void OutputDipoleCorrelation_Value( ofstream * const file, DipoleCorrelationMap::const_iterator &runner );
 void OutputPairCorrelation_Header( ofstream * const file );
 void OutputPairCorrelation_Value( ofstream * const file, PairCorrelationMap::const_iterator &runner );