Tetrahedrality ParameterZ. More...

#include <TetrahedralityParamZ.hpp>

Inheritance diagram for OpenMD::TetrahedralityParamZ:

Public Member Functions
	TetrahedralityParamZ (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, double rCut, int nzbins, int axis=2)

int	getNZBins ()

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

Tetrahedrality ParameterZ.

Computes 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).

Characterization of the spatial correlations of the the local order parameter Q are done according to the procedure outlined in:

"Space-time correlations in the orientational order parameter and the orientational entropy of water," by P. Kumar, S.V. Buldyrev, and H.E. Stanley, arXiv:0807.4699v1 [cond-mat.soft] 29 Jul 2008.

Definition at line 83 of file TetrahedralityParamZ.hpp.

Constructor & Destructor Documentation

◆ TetrahedralityParamZ()

OpenMD::TetrahedralityParamZ::TetrahedralityParamZ	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele1,
		const std::string &	sele2,
		double	rCut,
		int	nzbins,
		int	axis = 2 )

Definition at line 57 of file TetrahedralityParamZ.cpp.

Member Function Documentation

◆ getNZBins()

int OpenMD::TetrahedralityParamZ::getNZBins ( )

inline

Definition at line 88 of file TetrahedralityParamZ.hpp.

◆ process()

void OpenMD::TetrahedralityParamZ::process ( )

virtual

Implements OpenMD::StaticAnalyser.

Definition at line 97 of file TetrahedralityParamZ.cpp.

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

applications/staticProps/TetrahedralityParamZ.hpp
applications/staticProps/TetrahedralityParamZ.cpp