OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::BOPofR Class Referenceabstract

#include <BOPofR.hpp>

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

Public Member Functions

 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)
 

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 ()
 
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

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

static const int lMax_ = 6
 

Detailed Description

Definition at line 57 of file BOPofR.hpp.

Constructor & Destructor Documentation

◆ BOPofR()

◆ ~BOPofR()

OpenMD::BOPofR::~BOPofR ( )
virtual

Definition at line 134 of file BOPofR.cpp.

Member Function Documentation

◆ collectHistogram()

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

Implemented in OpenMD::FCCOfR, and OpenMD::IcosahedralOfR.

Referenced by process().

◆ initializeHistogram()

void OpenMD::BOPofR::initializeHistogram ( )
protectedvirtual

Definition at line 159 of file BOPofR.cpp.

References OpenMD::StaticAnalyser::nBins_, QofR_, RCount_, and WofR_.

◆ process()

◆ writeOrderParameter()

virtual void OpenMD::BOPofR::writeOrderParameter ( )
protectedpure virtual

Implemented in OpenMD::FCCOfR, and OpenMD::IcosahedralOfR.

Referenced by process().

Member Data Documentation

◆ currentSnapshot_

Snapshot* OpenMD::BOPofR::currentSnapshot_
protected

Definition at line 73 of file BOPofR.hpp.

Referenced by process().

◆ deltaR_

◆ evaluator_

SelectionEvaluator OpenMD::BOPofR::evaluator_
protected

Definition at line 76 of file BOPofR.hpp.

Referenced by BOPofR(), and process().

◆ frameCounter_

int OpenMD::BOPofR::frameCounter_
protected

Definition at line 80 of file BOPofR.hpp.

Referenced by process().

◆ len_

RealType OpenMD::BOPofR::len_
protected

◆ lMax_

const int OpenMD::BOPofR::lMax_ = 6
staticprotected

Definition at line 79 of file BOPofR.hpp.

Referenced by BOPofR(), and process().

◆ m2Max

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

Definition at line 85 of file BOPofR.hpp.

Referenced by BOPofR(), and process().

◆ m2Min

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

Definition at line 84 of file BOPofR.hpp.

Referenced by BOPofR(), and process().

◆ QofR_

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

◆ RCount_

◆ rCut_

RealType OpenMD::BOPofR::rCut_
protected

Definition at line 78 of file BOPofR.hpp.

Referenced by BOPofR(), and process().

◆ selectionScript_

std::string OpenMD::BOPofR::selectionScript_
protected

◆ seleMan_

SelectionManager OpenMD::BOPofR::seleMan_
protected

Definition at line 75 of file BOPofR.hpp.

Referenced by BOPofR(), and process().

◆ w3j

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

Definition at line 86 of file BOPofR.hpp.

Referenced by BOPofR(), and process().

◆ WofR_


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