Secondary Coordinate Number. More...

Inheritance diagram for OpenMD::SCN:

Public Member Functions
	SCN (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 &params)

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

Secondary Coordinate Number.

Computes a distribution of secondary coordination numbers where each atom is assigned the mean coordination number of the neighboring atoms.

Definition at line 114 of file CoordinationNumber.hpp.

Constructor & Destructor Documentation

Definition at line 238 of file CoordinationNumber.cpp.

RealType OpenMD::SCN::computeCoordination	(	int	a,
		vector< vector< int > >	neighbors )

virtual

Definition at line 245 of file CoordinationNumber.cpp.

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