OpenMD::Kirkwood Class Reference

Inheritance diagram for OpenMD::Kirkwood:

Public Member Functions
	Kirkwood (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType len, int nrbins)
int	getNRBins ()
RealType	getLength ()
Public Member Functions inherited from OpenMD::RadialDistrFunc
	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	initializeHistogram ()
virtual void	collectHistogram (StuntDouble *sd1, StuntDouble *sd2)
virtual void	processHistogram ()
virtual void	writeRdf ()
Protected Member Functions inherited from OpenMD::RadialDistrFunc
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
RealType	len_
int	nRBins_
RealType	deltaR_
std::vector< RealType >	histogram_
std::vector< RealType >	avgKirkwood_
Protected Attributes inherited from OpenMD::RadialDistrFunc
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

Definition at line 52 of file Kirkwood.hpp.

Constructor & Destructor Documentation

Kirkwood()

OpenMD::Kirkwood::Kirkwood	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele1,
		const std::string &	sele2,
		RealType	len,
		int	nrbins )

Definition at line 57 of file Kirkwood.cpp.

Member Function Documentation

collectHistogram()

void OpenMD::Kirkwood::collectHistogram ( StuntDouble * sd1, StuntDouble * sd2 )

protectedvirtual

Implements OpenMD::RadialDistrFunc.

Definition at line 90 of file Kirkwood.cpp.

getLength()

RealType OpenMD::Kirkwood::getLength ( )

inline

Definition at line 60 of file Kirkwood.hpp.

getNRBins()

int OpenMD::Kirkwood::getNRBins ( )

inline

Definition at line 58 of file Kirkwood.hpp.

initializeHistogram()

void OpenMD::Kirkwood::initializeHistogram ( )

protectedvirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 79 of file Kirkwood.cpp.

preProcess()

void OpenMD::Kirkwood::preProcess ( )

protectedvirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 75 of file Kirkwood.cpp.

processHistogram()

void OpenMD::Kirkwood::processHistogram ( )

protectedvirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 83 of file Kirkwood.cpp.

writeRdf()

void OpenMD::Kirkwood::writeRdf ( )

protectedvirtual

Implements OpenMD::RadialDistrFunc.

Definition at line 131 of file Kirkwood.cpp.

Member Data Documentation

avgKirkwood_

std::vector<RealType> OpenMD::Kirkwood::avgKirkwood_

protected

Definition at line 74 of file Kirkwood.hpp.

deltaR_

RealType OpenMD::Kirkwood::deltaR_

protected

Definition at line 71 of file Kirkwood.hpp.

histogram_

std::vector<RealType> OpenMD::Kirkwood::histogram_

protected

Definition at line 73 of file Kirkwood.hpp.

len_

RealType OpenMD::Kirkwood::len_

protected

Definition at line 69 of file Kirkwood.hpp.

nRBins_

int OpenMD::Kirkwood::nRBins_

protected

Definition at line 70 of file Kirkwood.hpp.

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

• applications/staticProps/Kirkwood.hpp
• applications/staticProps/Kirkwood.cpp