OpenMD::BondOrderParameter Class Reference

Bond Order Parameter. More...

#include <BondOrderParameter.hpp>

Inheritance diagram for OpenMD::BondOrderParameter:

Public Member Functions
	BondOrderParameter (SimInfo *info, const std::string &filename, const std::string &sele, double rCut, 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

Bond Order Parameter.

Computes orientational bond order parameters as outlined in:

"Bond-orientaional order in liquids and glasses," by P. J. Steinhart, D. R. Nelson, and M. Ronchetti, Phys. Rev. B, 28, 784 (1983).

A somewhat more useful reference which has formulae for these order parameters for individual atoms is:

"Numerical calculation of the rate of crystal nucleation in a Lennard-Jones system at moderate undercooling," by Pieter Rein ten Wolde, Maria J. Ruiz-Montero, and Daan Frenkel, J. Chem. Phys. 104, pp. 9932-9947 (1996).

Note that this version uses a single cutoff radius to decide membership in the list of neighbors, and does not have use a distance-dependent weighting as used in the second reference above.

The selection script can be utilized to look at specific types of central atoms. A dynamic selector can also be utilized. By default, this class computes the

$$Q_l$$

and

$${\hat{W}}_l$$

parameters up to

$$l=12$$

. The completed configurational averages of these values as well as the distributions of atomic

$$q_l$$

and

$${\hat{w}}_l$$

values are then placed in .boq and .bow files.

Definition at line 86 of file BondOrderParameter.hpp.

Constructor & Destructor Documentation

BondOrderParameter()

OpenMD::BondOrderParameter::BondOrderParameter	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele,
		double	rCut,
		int	nbins )

Definition at line 59 of file BondOrderParameter.cpp.

Member Function Documentation

process()

void OpenMD::BondOrderParameter::process ( )

virtual

Implements OpenMD::StaticAnalyser.

Definition at line 141 of file BondOrderParameter.cpp.

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

• applications/staticProps/BondOrderParameter.hpp
• applications/staticProps/BondOrderParameter.cpp