OpenMD::BOPofR Class Reference

Inheritance diagram for OpenMD::BOPofR:

Public Member Functions
	BOPofR (SimInfo *info, const std::string &filename, const std::string &sele, double rCut, unsigned int nbins, RealType len)
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 &params)

Protected Member Functions
virtual void	initializeHistogram ()
virtual void	collectHistogram (std::vector< RealType > q, std::vector< ComplexType > what, RealType distCOM)=0
virtual void	writeOrderParameter ()=0
Protected Member Functions inherited from OpenMD::StaticAnalyser
virtual void	writeOutput ()

Protected Attributes
Snapshot *	currentSnapshot_
std::string	selectionScript_
SelectionManager	seleMan_
SelectionEvaluator	evaluator_
RealType	rCut_
int	frameCounter_
RealType	len_
RealType	deltaR_
std::map< std::pair< int, int >, int >	m2Min
std::map< std::pair< int, int >, int >	m2Max
std::map< std::pair< int, int >, std::vector< RealType > >	w3j
std::vector< int >	RCount_
std::vector< int >	WofR_
std::vector< int >	QofR_
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_

Static Protected Attributes
static const int	lMax_ = 6

Detailed Description

Definition at line 56 of file BOPofR.hpp.

Constructor & Destructor Documentation

BOPofR()

OpenMD::BOPofR::BOPofR	(	SimInfo *	info,
		const std::string &	filename,
		const std::string &	sele,
		double	rCut,
		unsigned int	nbins,
		RealType	len )

Definition at line 58 of file BOPofR.cpp.

Member Function Documentation

initializeHistogram()

void OpenMD::BOPofR::initializeHistogram ( )

protectedvirtual

Definition at line 128 of file BOPofR.cpp.

process()

void OpenMD::BOPofR::process ( )

virtual

Implements OpenMD::StaticAnalyser.

Definition at line 136 of file BOPofR.cpp.

Member Data Documentation

currentSnapshot_

Snapshot* OpenMD::BOPofR::currentSnapshot_

protected

Definition at line 70 of file BOPofR.hpp.

deltaR_

RealType OpenMD::BOPofR::deltaR_

protected

Definition at line 79 of file BOPofR.hpp.

evaluator_

SelectionEvaluator OpenMD::BOPofR::evaluator_

protected

Definition at line 73 of file BOPofR.hpp.

frameCounter_

int OpenMD::BOPofR::frameCounter_

protected

Definition at line 77 of file BOPofR.hpp.

len_

RealType OpenMD::BOPofR::len_

protected

Definition at line 78 of file BOPofR.hpp.

lMax_

const int OpenMD::BOPofR::lMax_ = 6

staticprotected

Definition at line 76 of file BOPofR.hpp.

m2Max

std::map<std::pair<int, int>, int> OpenMD::BOPofR::m2Max

protected

Definition at line 82 of file BOPofR.hpp.

m2Min

std::map<std::pair<int, int>, int> OpenMD::BOPofR::m2Min

protected

Definition at line 81 of file BOPofR.hpp.

QofR_

std::vector<int> OpenMD::BOPofR::QofR_

protected

Definition at line 87 of file BOPofR.hpp.

RCount_

std::vector<int> OpenMD::BOPofR::RCount_

protected

Definition at line 85 of file BOPofR.hpp.

rCut_

RealType OpenMD::BOPofR::rCut_

protected

Definition at line 75 of file BOPofR.hpp.

selectionScript_

std::string OpenMD::BOPofR::selectionScript_

protected

Definition at line 71 of file BOPofR.hpp.

seleMan_

SelectionManager OpenMD::BOPofR::seleMan_

protected

Definition at line 72 of file BOPofR.hpp.

w3j

std::map<std::pair<int, int>, std::vector<RealType> > OpenMD::BOPofR::w3j

protected

Definition at line 83 of file BOPofR.hpp.

WofR_

std::vector<int> OpenMD::BOPofR::WofR_

protected

Definition at line 86 of file BOPofR.hpp.

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

• applications/staticProps/BOPofR.hpp
• applications/staticProps/BOPofR.cpp