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 111 of file CoordinationNumber.hpp.

Constructor & Destructor Documentation

Definition at line 235 of file CoordinationNumber.cpp.

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

virtual

Definition at line 242 of file CoordinationNumber.cpp.

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