Inheritance diagram for OpenMD::MoleculeCCF< T >:

Public Member Functions
	MoleculeCCF (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)

Public Member Functions inherited from OpenMD::CrossCorrFunc< T >
	CrossCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)

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

Public Member Functions inherited from OpenMD::MultipassCorrFunc< T >
	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< T >
	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)

Protected Member Functions
virtual int	computeProperty1 (int frame, Molecule *mol)=0

virtual int	computeProperty2 (int frame, Molecule *mol)=0

virtual T	calcCorrVal (int frame1, int frame2, int id1, int id2)=0

virtual void	computeProperty1 (int)

virtual int	computeProperty1 (int, StuntDouble *)

virtual int	computeProperty1 (int, Bond *)

virtual void	computeProperty2 (int)

virtual int	computeProperty2 (int, StuntDouble *)

virtual int	computeProperty2 (int, Bond *)

virtual T	calcCorrVal (int, int)

Protected Member Functions inherited from OpenMD::MultipassCorrFunc< T >
virtual void	preCorrelate ()

virtual void	correlation ()

virtual void	postCorrelate ()

virtual void	computeFrame (int frame)

virtual void	validateSelection (SelectionManager &seleMan)

virtual void	correlateFrames (int frame1, int frame2, int timeBin)

virtual void	writeCorrelate ()

void	writeCorrelate ()

void	writeCorrelate ()

Protected Member Functions inherited from OpenMD::TimeCorrFunc< T >
virtual void	preCorrelate ()

virtual void	correlation ()

virtual void	postCorrelate ()

virtual void	computeFrame (int frame)

virtual void	validateSelection (SelectionManager &seleMan)

virtual void	correlateFrames (int frame1, int frame2, int timeBin)

virtual void	writeCorrelate ()

void	writeCorrelate ()

void	writeCorrelate ()

Additional Inherited Members
Protected Attributes inherited from OpenMD::MultipassCorrFunc< T >
int	storageLayout_

RealType	deltaTime_

unsigned int	nTimeBins_

int	nFrames_

std::vector< T >	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< T >
RealType	deltaTime_

unsigned int	nTimeBins_

int	nFrames_

std::vector< T >	histogram_

std::vector< int >	count_

std::vector< RealType >	times_

SimInfo *	info_ {nullptr}

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

template<typename T>
class OpenMD::MoleculeCCF< T >

Definition at line 295 of file TimeCorrFunc.hpp.

Constructor & Destructor Documentation

◆ MoleculeCCF()

template<typename T >

OpenMD::MoleculeCCF< T >::MoleculeCCF	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele1,
		const std::string &	sele2 )

Definition at line 576 of file TimeCorrFunc.cpp.

Member Function Documentation

◆ calcCorrVal() [1/2]

template<typename T >

virtual T OpenMD::MoleculeCCF< T >::calcCorrVal	(	int	frame1,
		int	frame2,
		int	id1,
		int	id2 )

protectedpure virtual

Implements OpenMD::MultipassCorrFunc< T >.

◆ calcCorrVal() [2/2]

template<typename T >

virtual T OpenMD::MoleculeCCF< T >::calcCorrVal	(	int	,
		int	)

inlineprotectedvirtual

Implements OpenMD::TimeCorrFunc< T >.

Definition at line 313 of file TimeCorrFunc.hpp.

◆ computeProperty1() [1/4]

template<typename T >

virtual int OpenMD::MoleculeCCF< T >::computeProperty1	(	int	frame,
		Molecule *	mol )

protectedpure virtual

Implements OpenMD::CrossCorrFunc< T >.

◆ computeProperty1() [2/4]

template<typename T >

virtual void OpenMD::MoleculeCCF< T >::computeProperty1 ( int )

inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 305 of file TimeCorrFunc.hpp.

◆ computeProperty1() [3/4]

template<typename T >

virtual int OpenMD::MoleculeCCF< T >::computeProperty1	(	int	,
		Bond *	)

inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 307 of file TimeCorrFunc.hpp.

◆ computeProperty1() [4/4]

template<typename T >

virtual int OpenMD::MoleculeCCF< T >::computeProperty1	(	int	,
		StuntDouble *	)

inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 306 of file TimeCorrFunc.hpp.

◆ computeProperty2() [1/4]

template<typename T >

virtual int OpenMD::MoleculeCCF< T >::computeProperty2	(	int	frame,
		Molecule *	mol )

protectedpure virtual

Implements OpenMD::CrossCorrFunc< T >.

◆ computeProperty2() [2/4]

template<typename T >

virtual void OpenMD::MoleculeCCF< T >::computeProperty2 ( int )

inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 309 of file TimeCorrFunc.hpp.

◆ computeProperty2() [3/4]

template<typename T >

virtual int OpenMD::MoleculeCCF< T >::computeProperty2	(	int	,
		Bond *	)

inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 311 of file TimeCorrFunc.hpp.

◆ computeProperty2() [4/4]

template<typename T >

virtual int OpenMD::MoleculeCCF< T >::computeProperty2	(	int	,
		StuntDouble *	)

inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 310 of file TimeCorrFunc.hpp.

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

applications/dynamicProps/TimeCorrFunc.hpp
applications/dynamicProps/TimeCorrFunc.cpp

Public Member Functions

Protected Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MoleculeCCF()

Member Function Documentation

◆ calcCorrVal() [1/2]

◆ calcCorrVal() [2/2]

◆ computeProperty1() [1/4]

◆ computeProperty1() [2/4]

◆ computeProperty1() [3/4]

◆ computeProperty1() [4/4]

◆ computeProperty2() [1/4]

◆ computeProperty2() [2/4]

◆ computeProperty2() [3/4]

◆ computeProperty2() [4/4]