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

#include <GofRZ.hpp>

Inheritance diagram for OpenMD::GofRZ:
OpenMD::RadialDistrFunc OpenMD::StaticAnalyser

Public Member Functions

 GofRZ (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType len, RealType zlen, int nrbins, int nZBins, int axis=2)
 
int getNRBins ()
 
RealType getLength ()
 
int getNZBins ()
 
- Public Member Functions inherited from OpenMD::RadialDistrFunc
 RadialDistrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, unsigned int nbins)
 
virtual ~RadialDistrFunc ()
 
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)
 

Private Member Functions

virtual void preProcess ()
 
virtual void initializeHistogram ()
 
virtual void processHistogram ()
 
virtual void collectHistogram (StuntDouble *sd1, StuntDouble *sd2)
 
virtual void writeRdf ()
 

Private Attributes

RealType len_
 
RealType zLen_
 
int nRBins_
 
RealType deltaR_
 
int nZBins_
 
RealType deltaZ_
 
std::vector< std::vector< int > > histogram_
 
std::vector< std::vector< RealType > > avgGofr_
 
int npairs_
 
int axis_
 
std::string axisLabel_
 
int xaxis_
 
int yaxis_
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::RadialDistrFunc
virtual void postProcess ()
 
virtual void processNonOverlapping (SelectionManager &sman1, SelectionManager &sman2)
 
virtual void processOverlapping (SelectionManager &sman)
 
int getNPairs ()
 
- 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::RadialDistrFunc
SnapshotcurrentSnapshot_
 
std::string selectionScript1_
 
std::string selectionScript2_
 
int nProcessed_
 
SelectionEvaluator evaluator1_
 
SelectionEvaluator evaluator2_
 
SelectionManager seleMan1_
 
SelectionManager seleMan2_
 
SelectionManager sele1_minus_common_
 
SelectionManager sele2_minus_common_
 
SelectionManager common_
 
- 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_
 

Detailed Description

Definition at line 48 of file GofRZ.hpp.

Constructor & Destructor Documentation

◆ GofRZ()

OpenMD::GofRZ::GofRZ ( SimInfo info,
const std::string &  filename,
const std::string &  sele1,
const std::string &  sele2,
RealType  len,
RealType  zlen,
int  nrbins,
int  nZBins,
int  axis = 2 
)

Member Function Documentation

◆ collectHistogram()

◆ getLength()

RealType OpenMD::GofRZ::getLength ( )
inline

Definition at line 57 of file GofRZ.hpp.

References len_.

◆ getNRBins()

int OpenMD::GofRZ::getNRBins ( )
inline

Definition at line 53 of file GofRZ.hpp.

References nRBins_.

◆ getNZBins()

int OpenMD::GofRZ::getNZBins ( )
inline

◆ initializeHistogram()

void OpenMD::GofRZ::initializeHistogram ( )
privatevirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 91 of file GofRZ.cpp.

References histogram_, and npairs_.

Referenced by getNZBins().

◆ preProcess()

void OpenMD::GofRZ::preProcess ( )
privatevirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 85 of file GofRZ.cpp.

References avgGofr_.

Referenced by getNZBins().

◆ processHistogram()

◆ writeRdf()

Member Data Documentation

◆ avgGofr_

std::vector<std::vector<RealType> > OpenMD::GofRZ::avgGofr_
private

Definition at line 80 of file GofRZ.hpp.

Referenced by GofRZ(), preProcess(), processHistogram(), and writeRdf().

◆ axis_

int OpenMD::GofRZ::axis_
private

Definition at line 82 of file GofRZ.hpp.

Referenced by collectHistogram(), and GofRZ().

◆ axisLabel_

std::string OpenMD::GofRZ::axisLabel_
private

Definition at line 83 of file GofRZ.hpp.

Referenced by GofRZ(), and writeRdf().

◆ deltaR_

RealType OpenMD::GofRZ::deltaR_
private

Definition at line 75 of file GofRZ.hpp.

Referenced by collectHistogram(), GofRZ(), processHistogram(), and writeRdf().

◆ deltaZ_

RealType OpenMD::GofRZ::deltaZ_
private

Definition at line 77 of file GofRZ.hpp.

Referenced by collectHistogram(), GofRZ(), processHistogram(), and writeRdf().

◆ histogram_

std::vector<std::vector<int> > OpenMD::GofRZ::histogram_
private

Definition at line 79 of file GofRZ.hpp.

Referenced by collectHistogram(), GofRZ(), initializeHistogram(), and processHistogram().

◆ len_

RealType OpenMD::GofRZ::len_
private

Definition at line 72 of file GofRZ.hpp.

Referenced by collectHistogram(), getLength(), GofRZ(), and writeRdf().

◆ npairs_

int OpenMD::GofRZ::npairs_
private

Definition at line 81 of file GofRZ.hpp.

Referenced by collectHistogram(), and initializeHistogram().

◆ nRBins_

int OpenMD::GofRZ::nRBins_
private

Definition at line 74 of file GofRZ.hpp.

Referenced by getNRBins().

◆ nZBins_

int OpenMD::GofRZ::nZBins_
private

Definition at line 76 of file GofRZ.hpp.

Referenced by getNZBins(), GofRZ(), and writeRdf().

◆ xaxis_

int OpenMD::GofRZ::xaxis_
private

Definition at line 84 of file GofRZ.hpp.

Referenced by collectHistogram(), and GofRZ().

◆ yaxis_

int OpenMD::GofRZ::yaxis_
private

Definition at line 85 of file GofRZ.hpp.

Referenced by collectHistogram(), and GofRZ().

◆ zLen_

RealType OpenMD::GofRZ::zLen_
private

Definition at line 73 of file GofRZ.hpp.

Referenced by collectHistogram(), and GofRZ().


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