OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::FCCOfR Class Reference

#include <BOPofR.hpp>

Inheritance diagram for OpenMD::FCCOfR:
OpenMD::BOPofR OpenMD::StaticAnalyser

Public Member Functions

 FCCOfR (SimInfo *info, const std::string &filename, const std::string &sele, double rCut, unsigned int nbins, RealType len)
 
virtual void collectHistogram (std::vector< RealType > q, std::vector< ComplexType > what, RealType distCOM)
 
virtual void writeOrderParameter ()
 
- Public Member Functions inherited from OpenMD::BOPofR
 BOPofR (SimInfo *info, const std::string &filename, const std::string &sele, double rCut, unsigned int nbins, RealType len)
 
virtual ~BOPofR ()
 
virtual void process ()
 
- Public Member Functions inherited from OpenMD::StaticAnalyser
 StaticAnalyser (SimInfo *info, const std::string &filename, unsigned int nbins)
 
virtual ~StaticAnalyser ()
 
void setOutputName (const std::string &filename)
 
const std::string & getOutputFileName () const
 
void setStep (int step)
 
int getStep ()
 
const std::string & getAnalysisType () const
 
void setAnalysisType (const std::string &type)
 
void setParameterString (const std::string &params)
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::BOPofR
virtual void initializeHistogram ()
 
- Protected Member Functions inherited from OpenMD::StaticAnalyser
virtual void writeOutput ()
 
virtual void writeData (ostream &os, OutputData *dat, unsigned int bin)
 
virtual void writeErrorBars (ostream &os, OutputData *dat, unsigned int bin)
 
OutputDatabeginOutputData (vector< OutputData *>::iterator &i)
 
OutputDatanextOutputData (vector< OutputData *>::iterator &i)
 
- Protected Attributes inherited from OpenMD::BOPofR
SnapshotcurrentSnapshot_
 
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
SimInfoinfo_
 
std::string dumpFilename_
 
std::string outputFilename_
 
int step_
 
std::string analysisType_
 
std::string paramString_
 
unsigned int nBins_
 
OutputDatacounts_
 
vector< OutputData * > data_
 
- Static Protected Attributes inherited from OpenMD::BOPofR
static const int lMax_ = 6
 

Detailed Description

Definition at line 106 of file BOPofR.hpp.

Constructor & Destructor Documentation

◆ FCCOfR()

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

Definition at line 345 of file BOPofR.cpp.

References OpenMD::StaticAnalyser::setAnalysisType().

Member Function Documentation

◆ collectHistogram()

void OpenMD::FCCOfR::collectHistogram ( std::vector< RealType >  q,
std::vector< ComplexType what,
RealType  distCOM 
)
virtual

◆ writeOrderParameter()


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