OpenMD::FreqFlucCorrFunc Class Reference

Frequency Fluctuation Correlation Function. More...

#include <FreqFlucCorrFunc.hpp>

Inheritance diagram for OpenMD::FreqFlucCorrFunc:

Public Member Functions
	FreqFlucCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
Public Member Functions inherited from OpenMD::ObjectACF< RealType >
	ObjectACF (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
Public Member Functions inherited from OpenMD::AutoCorrFunc< RealType >
	AutoCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)
	AutoCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
Public Member Functions inherited from OpenMD::MultipassCorrFunc< RealType >
	MultipassCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)
virtual void	doCorrelate ()
const std::string &	getCorrFuncType () const
void	setCorrFuncType (const std::string &type)
void	setParameterString (const std::string &params)
void	setLabelString (const std::string &label)
Public Member Functions inherited from OpenMD::DynamicProperty
void	setOutputName (const std::string &filename)
const std::string &	getOutputFileName () const
Public Member Functions inherited from OpenMD::TimeCorrFunc< RealType >
	TimeCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
virtual void	doCorrelate ()
const std::string &	getCorrFuncType () const
void	setCorrFuncType (const std::string &type)
void	setParameterString (const std::string &params)
void	setLabelString (const std::string &label)

Additional Inherited Members
Protected Member Functions inherited from OpenMD::ObjectACF< RealType >
virtual void	computeProperty1 (int)
virtual int	computeProperty1 (int, Molecule *)
virtual int	computeProperty1 (int, Bond *)
virtual RealType	calcCorrVal (int, int)
virtual void	computeProperty2 (int)
virtual int	computeProperty2 (int, Molecule *)
virtual int	computeProperty2 (int, StuntDouble *)
virtual int	computeProperty2 (int, Bond *)
Protected Member Functions inherited from OpenMD::MultipassCorrFunc< RealType >
virtual void	preCorrelate ()
virtual void	correlation ()
virtual void	postCorrelate ()
virtual void	computeFrame (int frame)
virtual void	correlateFrames (int frame1, int frame2, int timeBin)
virtual void	writeCorrelate ()
void	writeCorrelate ()
void	writeCorrelate ()
Protected Member Functions inherited from OpenMD::TimeCorrFunc< RealType >
virtual void	preCorrelate ()
virtual void	correlation ()
virtual void	postCorrelate ()
virtual void	computeFrame (int frame)
virtual void	correlateFrames (int frame1, int frame2, int timeBin)
virtual void	writeCorrelate ()
void	writeCorrelate ()
void	writeCorrelate ()
Protected Attributes inherited from OpenMD::MultipassCorrFunc< RealType >
int	storageLayout_
RealType	deltaTime_
unsigned int	nTimeBins_
int	nFrames_
std::vector< RealType >	histogram_
std::vector< int >	count_
std::vector< RealType >	times_
bool	uniqueSelections_
SimInfo *	info_
DumpReader *	reader_
std::string	dumpFilename_
SelectionManager	seleMan1_
SelectionManager	seleMan2_
Snapshot *	currentSnapshot_
std::string	selectionScript1_
std::string	selectionScript2_
SelectionEvaluator	evaluator1_
SelectionEvaluator	evaluator2_
bool	autoCorrFunc_
std::string	corrFuncType_
std::string	paramString_
std::string	labelString_
std::vector< std::vector< int > >	sele1ToIndex_
std::vector< std::vector< int > >	sele2ToIndex_
ProgressBar *	progressBar_
Protected Attributes inherited from OpenMD::DynamicProperty
std::string	outputFilename_
Protected Attributes inherited from OpenMD::TimeCorrFunc< RealType >
RealType	deltaTime_
unsigned int	nTimeBins_
int	nFrames_
std::vector< RealType >	histogram_
std::vector< int >	count_
std::vector< RealType >	times_
SimInfo *	info_
DumpReader *	reader_
std::string	dumpFilename_
SelectionManager	seleMan1_
SelectionManager	seleMan2_
Snapshot *	currentSnapshot_
std::string	selectionScript1_
std::string	selectionScript2_
SelectionEvaluator	evaluator1_
SelectionEvaluator	evaluator2_
bool	uniqueSelections_
bool	autoCorrFunc_
bool	doSystemProperties_
bool	doMolecularProperties_
bool	doObjectProperties_
bool	doAtomicProperties_
bool	doBondProperties_
std::string	corrFuncType_
std::string	paramString_
std::string	labelString_
std::vector< std::vector< int > >	sele1ToIndex_
std::vector< std::vector< int > >	sele2ToIndex_
ProgressBarPtr	progressBar_

Detailed Description

Frequency Fluctuation Correlation Function.

See http://dx.doi.org/10.1021/jp010798o

Williams, Loring, and Fayer, J. Phys. Chem. B 2001, 105, 4068-4071 for details

Makes an assumption that the frequency depends on the orientation of the dipole relative to the local Electric Field. Requires a preCorrelate to compute the mean of \( = \langle \mathbf{E} \cdot \mathbf{u} \rangle \)

Definition at line 75 of file FreqFlucCorrFunc.hpp.

Constructor & Destructor Documentation

FreqFlucCorrFunc()

OpenMD::FreqFlucCorrFunc::FreqFlucCorrFunc	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele1,
		const std::string &	sele2 )

Definition at line 60 of file FreqFlucCorrFunc.cpp.

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

• applications/dynamicProps/FreqFlucCorrFunc.hpp
• applications/dynamicProps/FreqFlucCorrFunc.cpp