OpenMD::TetrahedralityHBMatrix Class Reference

Tetrahedrality Hydrogen Bonding Matrix. More...

#include <TetrahedralityHBMatrix.hpp>

Inheritance diagram for OpenMD::TetrahedralityHBMatrix:

Public Member Functions
	TetrahedralityHBMatrix (SimInfo *info, const std::string &filename, const std::string &sele, double rCut, double OOCut, double thetaCut, double OHCut, 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 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

Tetrahedrality Hydrogen Bonding Matrix.

Computes hydrogen-bonding probabilities for molecules that are categorized by the local tetrahedral order parameter Q as introduced in:

"A new order parameter for tetrahedral configurations," by P.-L. Chau and A.J. Hardwick, Mol. Phys. 93, pp. 511-518 (1998).

Note that we use a rescaled version of the tetrahedral order parameter 'Q' such that a perfectly tetrahedral configuration has a Q value of 1 and an ideal gas configuration has a Q value of 0. This rescaled version of the tetrahedrality parameter was first introduced in:

"Relationship between structural order and the anomalies of liquid water," by J.R. Errington and P.G. Debenedetti, Nature 409, pp. 318-321 (2001).

Definition at line 78 of file TetrahedralityHBMatrix.hpp.

Constructor & Destructor Documentation

TetrahedralityHBMatrix()

OpenMD::TetrahedralityHBMatrix::TetrahedralityHBMatrix	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele,
		double	rCut,
		double	OOCut,
		double	thetaCut,
		double	OHCut,
		int	nbins )

Definition at line 57 of file TetrahedralityHBMatrix.cpp.

Member Function Documentation

process()

void OpenMD::TetrahedralityHBMatrix::process ( )

virtual

Implements OpenMD::StaticAnalyser.

Definition at line 97 of file TetrahedralityHBMatrix.cpp.

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

• applications/staticProps/TetrahedralityHBMatrix.hpp
• applications/staticProps/TetrahedralityHBMatrix.cpp