OpenMD 3.0
Molecular Dynamics in the Open
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OpenMD::TetrahedralityParam Class Reference

Tetrahedrality Parameter. More...

#include <TetrahedralityParam.hpp>

+ Inheritance diagram for OpenMD::TetrahedralityParam:

Public Member Functions

 TetrahedralityParam (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
SimInfoinfo_ {nullptr}
 
std::string dumpFilename_
 
int step_
 
unsigned int nBins_
 
std::string outputFilename_
 
std::string analysisType_
 
std::string paramString_
 
std::vector< OutputDatadata_
 
std::vector< AtomType * > outputTypes_
 

Detailed Description

Tetrahedrality Parameter.

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 TetrahedralityParam.hpp.

Constructor & Destructor Documentation

◆ TetrahedralityParam()

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

Definition at line 55 of file TetrahedralityParam.cpp.

Member Function Documentation

◆ process()

void OpenMD::TetrahedralityParam::process ( )
virtual

Implements OpenMD::StaticAnalyser.

Definition at line 85 of file TetrahedralityParam.cpp.


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