#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 ¶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
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()
|
virtual |
Implements OpenMD::StaticAnalyser.
Definition at line 141 of file BondOrderParameter.cpp.
The documentation for this class was generated from the following files:
- applications/staticProps/BondOrderParameter.hpp
- applications/staticProps/BondOrderParameter.cpp
