OpenMD::HBondGeometric Class Reference

Hydrogen Bonding statistics using geometric criteria. More...

#include <HBondGeometric.hpp>

Inheritance diagram for OpenMD::HBondGeometric:

Public Member Functions
	HBondGeometric (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, double rCut, double thetaCut, int nbins)
virtual 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)

Additional Inherited Members
Protected Member Functions inherited from OpenMD::StaticAnalyser
virtual void	writeOutput ()
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

Hydrogen Bonding statistics using geometric criteria.

Computes hydrogen bonding statistics using structural information:

"Hydrogen-bond dynamics for the extended simple point-carge model of water" by F. W. Starr, J. K. Nielsen, and H. E. Stanley, Phys. Rev. E 62(1), 579-587 (2000).

Definition at line 65 of file HBondGeometric.hpp.

Constructor & Destructor Documentation

HBondGeometric()

OpenMD::HBondGeometric::HBondGeometric	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele1,
		const std::string &	sele2,
		double	rCut,
		double	thetaCut,
		int	nbins )

Definition at line 56 of file HBondGeometric.cpp.

Member Function Documentation

process()

void OpenMD::HBondGeometric::process ( )

virtual

Implements OpenMD::StaticAnalyser.

Definition at line 95 of file HBondGeometric.cpp.

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

• applications/staticProps/HBondGeometric.hpp
• applications/staticProps/HBondGeometric.cpp