OpenMD 3.2
Molecular Dynamics in the Open
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OpenMD::MultiComponentRDF Class Referenceabstract

Multi-Component Radial Distribution Function. More...

#include <MultiComponentRDF.hpp>

Inheritance diagram for OpenMD::MultiComponentRDF:

Public Types

enum  PairIndicies { OneOne , OneTwo , TwoTwo , MaxPairs }

Public Member Functions

 MultiComponentRDF (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, unsigned int nbins)
void process ()
Public Member Functions inherited from OpenMD::StaticAnalyser
 StaticAnalyser (SimInfo *info, const std::string &filename, unsigned int nbins)
void setOutputName (const std::string &filename)
const std::string & getOutputFileName () const
void setStep (int step)
int getStep () const
const std::string & getAnalysisType () const
void setAnalysisType (const std::string &type)
void setParameterString (const std::string &params)

Protected Member Functions

virtual void preProcess ()
virtual void postProcess ()
virtual void processNonOverlapping (SelectionManager &sman1, SelectionManager &sman2, int pairIndex)
virtual void processOverlapping (SelectionManager &sman, int pairIndex)
std::vector< int > getNPairs () const
int getNSelected1 () const
int getNSelected2 () const
Protected Member Functions inherited from OpenMD::StaticAnalyser
virtual void writeOutput ()

Protected Attributes

Snapshot * currentSnapshot_
std::string selectionScript1_
std::string selectionScript2_
int nProcessed_
SelectionEvaluator evaluator1_
SelectionEvaluator evaluator2_
SelectionManager seleMan1_
SelectionManager seleMan2_
SelectionManager sele1_minus_common_
SelectionManager sele2_minus_common_
SelectionManager common_
Protected Attributes inherited from OpenMD::StaticAnalyser
SimInfo * info_ {nullptr}
std::string dumpFilename_
int step_
unsigned int nBins_
std::string outputFilename_
std::string analysisType_
std::string paramString_
std::vector< OutputData > data_
std::vector< AtomType * > outputTypes_

Detailed Description

Multi-Component Radial Distribution Function.

Definition at line 65 of file MultiComponentRDF.hpp.

Member Enumeration Documentation

◆ PairIndicies

enum OpenMD::MultiComponentRDF::PairIndicies

Definition at line 73 of file MultiComponentRDF.hpp.

Constructor & Destructor Documentation

◆ MultiComponentRDF()

OpenMD::MultiComponentRDF::MultiComponentRDF ( SimInfo * info,
const std::string & filename,
const std::string & sele1,
const std::string & sele2,
unsigned int nbins )

Definition at line 57 of file MultiComponentRDF.cpp.

Member Function Documentation

◆ getNPairs()

std::vector< int > OpenMD::MultiComponentRDF::getNPairs ( ) const
inlineprotected

Definition at line 83 of file MultiComponentRDF.hpp.

◆ getNSelected1()

int OpenMD::MultiComponentRDF::getNSelected1 ( ) const
inlineprotected

Definition at line 85 of file MultiComponentRDF.hpp.

◆ getNSelected2()

int OpenMD::MultiComponentRDF::getNSelected2 ( ) const
inlineprotected

Definition at line 86 of file MultiComponentRDF.hpp.

◆ postProcess()

virtual void OpenMD::MultiComponentRDF::postProcess ( )
inlineprotectedvirtual

Definition at line 77 of file MultiComponentRDF.hpp.

◆ preProcess()

virtual void OpenMD::MultiComponentRDF::preProcess ( )
inlineprotectedvirtual

Definition at line 76 of file MultiComponentRDF.hpp.

◆ process()

void OpenMD::MultiComponentRDF::process ( )
virtual

Implements OpenMD::StaticAnalyser.

Definition at line 99 of file MultiComponentRDF.cpp.

◆ processNonOverlapping()

void OpenMD::MultiComponentRDF::processNonOverlapping ( SelectionManager & sman1,
SelectionManager & sman2,
int pairIndex )
protectedvirtual

Definition at line 159 of file MultiComponentRDF.cpp.

◆ processOverlapping()

void OpenMD::MultiComponentRDF::processOverlapping ( SelectionManager & sman,
int pairIndex )
protectedvirtual

Definition at line 181 of file MultiComponentRDF.cpp.

Member Data Documentation

◆ common_

SelectionManager OpenMD::MultiComponentRDF::common_
protected

Definition at line 100 of file MultiComponentRDF.hpp.

◆ currentSnapshot_

Snapshot* OpenMD::MultiComponentRDF::currentSnapshot_
protected

Definition at line 88 of file MultiComponentRDF.hpp.

◆ evaluator1_

SelectionEvaluator OpenMD::MultiComponentRDF::evaluator1_
protected

Definition at line 93 of file MultiComponentRDF.hpp.

◆ evaluator2_

SelectionEvaluator OpenMD::MultiComponentRDF::evaluator2_
protected

Definition at line 94 of file MultiComponentRDF.hpp.

◆ nProcessed_

int OpenMD::MultiComponentRDF::nProcessed_
protected

Definition at line 92 of file MultiComponentRDF.hpp.

◆ sele1_minus_common_

SelectionManager OpenMD::MultiComponentRDF::sele1_minus_common_
protected

Definition at line 98 of file MultiComponentRDF.hpp.

◆ sele2_minus_common_

SelectionManager OpenMD::MultiComponentRDF::sele2_minus_common_
protected

Definition at line 99 of file MultiComponentRDF.hpp.

◆ selectionScript1_

std::string OpenMD::MultiComponentRDF::selectionScript1_
protected

Definition at line 90 of file MultiComponentRDF.hpp.

◆ selectionScript2_

std::string OpenMD::MultiComponentRDF::selectionScript2_
protected

Definition at line 91 of file MultiComponentRDF.hpp.

◆ seleMan1_

SelectionManager OpenMD::MultiComponentRDF::seleMan1_
protected

Definition at line 96 of file MultiComponentRDF.hpp.

◆ seleMan2_

SelectionManager OpenMD::MultiComponentRDF::seleMan2_
protected

Definition at line 97 of file MultiComponentRDF.hpp.

The documentation for this class was generated from the following files: