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OpenMD::GCN Class Reference
Generalized Coordinate Number. More...
#include <CoordinationNumber.hpp>
Inheritance diagram for OpenMD::GCN:
Public Member Functions | |
| GCN (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType rCut, int bins) | |
| virtual RealType | computeCoordination (int a, vector< vector< int > > neighbors) |
| Public Member Functions inherited from OpenMD::CoordinationNumber | |
| CoordinationNumber (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType rCut, int bins) | |
| virtual void | process () |
| virtual void | writeOutput () |
| 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 Attributes inherited from OpenMD::CoordinationNumber | |
| RealType | rCut_ |
| int | bins_ |
| std::string | sele1_ |
| SelectionManager | seleMan1_ |
| SelectionEvaluator | evaluator1_ |
| std::string | sele2_ |
| SelectionManager | seleMan2_ |
| SelectionEvaluator | evaluator2_ |
| int | selectionCount1_ |
| int | selectionCount2_ |
| int | nnMax_ |
| RealType | delta_ |
| int | count_ |
| std::vector< RealType > | histogram_ |
| 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
Generalized Coordinate Number.
Computes a distribution of generalized coordinate numbers as described in:
"Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors," by F. Calle-Vallejo et al., Science 350(6257) pp. 185-189 (2015). http://dx.doi.org/10.1126/science.aab3501
Definition at line 131 of file CoordinationNumber.hpp.
Constructor & Destructor Documentation
◆ GCN()
| OpenMD::GCN::GCN | ( | SimInfo * | info, |
| const std::string & | filename, | ||
| const std::string & | sele1, | ||
| const std::string & | sele2, | ||
| RealType | rCut, | ||
| int | bins ) |
Definition at line 258 of file CoordinationNumber.cpp.
Member Function Documentation
◆ computeCoordination()
|
virtual |
Reimplemented from OpenMD::CoordinationNumber.
Definition at line 265 of file CoordinationNumber.cpp.
The documentation for this class was generated from the following files:
- applications/staticProps/CoordinationNumber.hpp
- applications/staticProps/CoordinationNumber.cpp
