OpenMD::HBondPersistence Class Reference

Inheritance diagram for OpenMD::HBondPersistence:

Public Member Functions
	HBondPersistence (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, double OOCut, double thetaCut, double OHCut)
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)
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::TimeCorrFunc< RealType >
void	writeCorrelate ()
void	writeCorrelate ()
void	writeCorrelate ()
void	writeCorrelate ()
virtual void	preCorrelate ()
virtual void	validateSelection (SelectionManager &seleMan)
virtual void	correlateFrames (int frame1, int frame2, int timeBin)
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_
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 HBondPersistence.hpp.

Constructor & Destructor Documentation

HBondPersistence()

OpenMD::HBondPersistence::HBondPersistence	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele1,
		const std::string &	sele2,
		double	OOCut,
		double	thetaCut,
		double	OHCut )

Definition at line 55 of file HBondPersistence.cpp.

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

• applications/dynamicProps/HBondPersistence.hpp
• applications/dynamicProps/HBondPersistence.cpp