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

Radial Distribution Function. More...

#include <RadialDistrFunc.hpp>

Inheritance diagram for OpenMD::RadialDistrFunc:

Public Member Functions

 RadialDistrFunc (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)
virtual void processOverlapping (SelectionManager &sman)
int getNPairs ()
int getNSelected1 ()
int getNSelected2 ()
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

Radial Distribution Function.

Definition at line 65 of file RadialDistrFunc.hpp.

Constructor & Destructor Documentation

◆ RadialDistrFunc()

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

Definition at line 57 of file RadialDistrFunc.cpp.

Member Function Documentation

◆ getNPairs()

int OpenMD::RadialDistrFunc::getNPairs ( )
inlineprotected

Definition at line 80 of file RadialDistrFunc.hpp.

◆ getNSelected1()

int OpenMD::RadialDistrFunc::getNSelected1 ( )
inlineprotected

Definition at line 81 of file RadialDistrFunc.hpp.

◆ getNSelected2()

int OpenMD::RadialDistrFunc::getNSelected2 ( )
inlineprotected

Definition at line 82 of file RadialDistrFunc.hpp.

◆ postProcess()

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

Definition at line 75 of file RadialDistrFunc.hpp.

◆ preProcess()

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

Definition at line 74 of file RadialDistrFunc.hpp.

◆ process()

void OpenMD::RadialDistrFunc::process ( )
virtual

Implements OpenMD::StaticAnalyser.

Definition at line 92 of file RadialDistrFunc.cpp.

◆ processNonOverlapping()

void OpenMD::RadialDistrFunc::processNonOverlapping ( SelectionManager & sman1,
SelectionManager & sman2 )
protectedvirtual

Definition at line 158 of file RadialDistrFunc.cpp.

◆ processOverlapping()

void OpenMD::RadialDistrFunc::processOverlapping ( SelectionManager & sman)
protectedvirtual

Definition at line 179 of file RadialDistrFunc.cpp.

Member Data Documentation

◆ common_

SelectionManager OpenMD::RadialDistrFunc::common_
protected

Definition at line 96 of file RadialDistrFunc.hpp.

◆ currentSnapshot_

Snapshot* OpenMD::RadialDistrFunc::currentSnapshot_
protected

Definition at line 84 of file RadialDistrFunc.hpp.

◆ evaluator1_

SelectionEvaluator OpenMD::RadialDistrFunc::evaluator1_
protected

Definition at line 89 of file RadialDistrFunc.hpp.

◆ evaluator2_

SelectionEvaluator OpenMD::RadialDistrFunc::evaluator2_
protected

Definition at line 90 of file RadialDistrFunc.hpp.

◆ nProcessed_

int OpenMD::RadialDistrFunc::nProcessed_
protected

Definition at line 88 of file RadialDistrFunc.hpp.

◆ sele1_minus_common_

SelectionManager OpenMD::RadialDistrFunc::sele1_minus_common_
protected

Definition at line 94 of file RadialDistrFunc.hpp.

◆ sele2_minus_common_

SelectionManager OpenMD::RadialDistrFunc::sele2_minus_common_
protected

Definition at line 95 of file RadialDistrFunc.hpp.

◆ selectionScript1_

std::string OpenMD::RadialDistrFunc::selectionScript1_
protected

Definition at line 86 of file RadialDistrFunc.hpp.

◆ selectionScript2_

std::string OpenMD::RadialDistrFunc::selectionScript2_
protected

Definition at line 87 of file RadialDistrFunc.hpp.

◆ seleMan1_

SelectionManager OpenMD::RadialDistrFunc::seleMan1_
protected

Definition at line 92 of file RadialDistrFunc.hpp.

◆ seleMan2_

SelectionManager OpenMD::RadialDistrFunc::seleMan2_
protected

Definition at line 93 of file RadialDistrFunc.hpp.

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