OpenMD::TetrahedralityParamXYZ Class Reference

Tetrahedrality Parameter XYZ. More...

#include <TetrahedralityParamXYZ.hpp>

Inheritance diagram for OpenMD::TetrahedralityParamXYZ:

Public Member Functions
	TetrahedralityParamXYZ (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType rCut, RealType voxelSize, RealType gaussWidth)
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 Parameter XYZ.

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 TetrahedralityParamXYZ.hpp.

Constructor & Destructor Documentation

TetrahedralityParamXYZ()

OpenMD::TetrahedralityParamXYZ::TetrahedralityParamXYZ	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele1,
		const std::string &	sele2,
		RealType	rCut,
		RealType	voxelSize,
		RealType	gaussWidth )

Definition at line 58 of file TetrahedralityParamXYZ.cpp.

Member Function Documentation

process()

void OpenMD::TetrahedralityParamXYZ::process ( )

virtual

Implements OpenMD::StaticAnalyser.

Definition at line 97 of file TetrahedralityParamXYZ.cpp.

---

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

• applications/staticProps/TetrahedralityParamXYZ.hpp
• applications/staticProps/TetrahedralityParamXYZ.cpp