OpenMD::MeanDisplacement Class Reference

Inheritance diagram for OpenMD::MeanDisplacement:

Public Member Functions
	MeanDisplacement (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
Public Member Functions inherited from OpenMD::ObjectACF< Vector3d >
	ObjectACF (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
Public Member Functions inherited from OpenMD::AutoCorrFunc< Vector3d >
	AutoCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
Public Member Functions inherited from OpenMD::TimeCorrFunc< Vector3d >
	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)
void	setWindowingParameters (RealType tcorr_fs, int nStart, RealType tsep_fs)
Public Member Functions inherited from OpenMD::DynamicProperty
void	setOutputName (const std::string &filename)
const std::string &	getOutputFileName () const
void	setSelectionModeRestart ()

Additional Inherited Members
Protected Member Functions inherited from OpenMD::ObjectACF< Vector3d >
virtual void	computeProperty2 (int)
Protected Member Functions inherited from OpenMD::AutoCorrFunc< Vector3d >
virtual void	computeProperty1 (int frame)=0
Protected Member Functions inherited from OpenMD::TimeCorrFunc< Vector3d >
void	writeCorrelate ()
void	writeCorrelate ()
void	writeCorrelate ()
void	writeCorrelate ()
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 Vector3d	calcCorrVal (int frame1, int frame2)=0
Protected Attributes inherited from OpenMD::TimeCorrFunc< Vector3d >
RealType	deltaTime_
unsigned int	nTimeBins_
int	nFrames_
std::vector< Vector3d >	histogram_
std::vector< int >	count_
std::vector< RealType >	times_
RealType	dtMean_
RealType	dtSigma_
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_
bool	allowTimeFuzz_
std::string	corrFuncType_
std::string	paramString_
std::string	labelString_
std::vector< std::vector< int > >	sele1ToIndex_
std::vector< std::vector< int > >	sele2ToIndex_
ProgressBarPtr	progressBar_
std::vector< std::vector< int > >	GIDtoSele1_
std::vector< std::vector< int > >	GIDtoSele2_
std::vector< std::vector< int > >	selection1StartFrame_
std::vector< std::vector< int > >	selection2StartFrame_
int	nStart_
int	nSep_
int	nStride_
int	navg_
bool	useWindowing_
Protected Attributes inherited from OpenMD::DynamicProperty
std::string	outputFilename_
bool	selectionModeRestart_

Detailed Description

Definition at line 55 of file MeanDisplacement.hpp.

Constructor & Destructor Documentation

MeanDisplacement()

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

Definition at line 55 of file MeanDisplacement.cpp.

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

• applications/dynamicProps/MeanDisplacement.hpp
• applications/dynamicProps/MeanDisplacement.cpp