Changeset 99db9b for src/Analysis/analysis_correlation.hpp

Timestamp:

Jul 24, 2015, 4:44:35 PM (10 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:

fac58f

Parents:

a58c16

git-author:

Frederik Heber <heber@…> (06/02/15 08:32:10)

git-committer:

Frederik Heber <heber@…> (07/24/15 16:44:35)

Message:

Replaced all World::getSelected...() to const version where possible.

• also added const version of World::getSelectedAtoms().

File:

• src/Analysis/analysis_correlation.hpp (modified) (1 diff)

src/Analysis/analysis_correlation.hpp

@@ -61 +61 @@
 /********************************************** declarations *******************************/
 
-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);
+range<size_t> getMaximumTrajectoryBounds(
+    const std::vector<const atom *> &atoms);
+std::map<atomId_t, Vector> CalculateZeroAngularDipole(
+    const std::vector<const 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(
+    const std::vector<const molecule *> &molecules);
 PairCorrelationMap *PairCorrelation(
     const World::ConstAtomComposite &atoms_first,
     const World::ConstAtomComposite &atoms_second,
     const double max_distance);
-CorrelationToPointMap *CorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point );
-CorrelationToSurfaceMap *CorrelationToSurface(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Tesselation * const Surface, const LinkedCell_deprecated *LC );
-CorrelationToPointMap *PeriodicCorrelationToPoint(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Vector *point, const int ranges[NDIM] );
-CorrelationToSurfaceMap *PeriodicCorrelationToSurface(std::vector<molecule *> &molecules, const std::vector<const element *> &elements, const Tesselation * const Surface, const LinkedCell_deprecated *LC, const int ranges[NDIM] );
-int GetBin ( const double value, const double BinWidth, const double BinStart );
-void OutputCorrelation_Header( ofstream * const file );
-void OutputCorrelation_Value( ofstream * const file, BinPairMap::const_iterator &runner );
-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 );
-void OutputCorrelationToPoint_Header( ofstream * const file );
-void OutputCorrelationToPoint_Value( ofstream * const file, CorrelationToPointMap::const_iterator &runner );
-void OutputCorrelationToSurface_Header( ofstream * const file );
-void OutputCorrelationToSurface_Value( ofstream * const file, CorrelationToSurfaceMap::const_iterator &runner );
+CorrelationToPointMap *CorrelationToPoint(
+    const std::vector<const molecule *> &molecules,
+    const std::vector<const element *> &elements,
+    const Vector *point );
+CorrelationToSurfaceMap *CorrelationToSurface(
+    const std::vector<const molecule *> &molecules,
+    const std::vector<const element *> &elements,
+    const Tesselation * const Surface,
+    const LinkedCell_deprecated *LC );
+CorrelationToPointMap *PeriodicCorrelationToPoint(
+    const std::vector<const molecule *> &molecules,
+    const std::vector<const element *> &elements,
+    const Vector *point, const int ranges[NDIM] );
+CorrelationToSurfaceMap *PeriodicCorrelationToSurface(
+    const std::vector<const molecule *> &molecules,
+    const std::vector<const element *> &elements,
+    const Tesselation * const Surface,
+    const LinkedCell_deprecated *LC,
+    const int ranges[NDIM] );
+int GetBin (
+    const double value,
+    const double BinWidth,
+    const double BinStart );
+void OutputCorrelation_Header(
+    ofstream * const file );
+void OutputCorrelation_Value(
+    ofstream * const file,
+    BinPairMap::const_iterator &runner );
+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 );
+void OutputCorrelationToPoint_Header(
+    ofstream * const file );
+void OutputCorrelationToPoint_Value(
+    ofstream * const file,
+    CorrelationToPointMap::const_iterator &runner );
+void OutputCorrelationToSurface_Header(
+    ofstream * const file );
+void OutputCorrelationToSurface_Value(
+    ofstream * const file,
+    CorrelationToSurfaceMap::const_iterator &runner );
 
 /** Searches for lowest and highest value in a given map of doubles.