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OpenMD::TetrahedralityParamRAngle Class Reference
Tetrahedrality ParameterRAngle. More...
#include <TetrahedralityParamRAngle.hpp>
Inheritance diagram for OpenMD::TetrahedralityParamRAngle:
Public Member Functions | |
| TetrahedralityParamRAngle (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, const std::string &sele3, const int seleOffset3, RealType rCut, RealType len, int nrbins, int nangleBins) | |
| 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 ¶ms) |
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 ParameterRAngle.
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 86 of file TetrahedralityParamRAngle.hpp.
Constructor & Destructor Documentation
◆ TetrahedralityParamRAngle()
| OpenMD::TetrahedralityParamRAngle::TetrahedralityParamRAngle | ( | SimInfo * | info, |
| const std::string & | filename, | ||
| const std::string & | sele1, | ||
| const std::string & | sele2, | ||
| const std::string & | sele3, | ||
| const int | seleOffset3, | ||
| RealType | rCut, | ||
| RealType | len, | ||
| int | nrbins, | ||
| int | nangleBins ) |
Definition at line 63 of file TetrahedralityParamRAngle.cpp.
Member Function Documentation
◆ process()
|
virtual |
Implements OpenMD::StaticAnalyser.
Definition at line 109 of file TetrahedralityParamRAngle.cpp.
The documentation for this class was generated from the following files:
- applications/staticProps/TetrahedralityParamRAngle.hpp
- applications/staticProps/TetrahedralityParamRAngle.cpp
