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

#include <GofRAngle.hpp>

Inheritance diagram for OpenMD::GofRAngle:
OpenMD::RadialDistrFunc OpenMD::StaticAnalyser OpenMD::GofROmega OpenMD::GofRTheta

Public Member Functions

 GofRAngle (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType len, int nrbins, int nangleBins)
 
 GofRAngle (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, const std::string &sele3, RealType len, int nrbins, int nangleBins)
 
int getNRBins ()
 
RealType getLength ()
 
int getNAngleBins ()
 
- 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)
 

Protected Attributes

RealType deltaCosAngle_
 
int nAngleBins_
 
RealType len_
 
int nRBins_
 
RealType deltaR_
 
bool doSele3_
 
std::string selectionScript3_
 
SelectionManager seleMan3_
 
SelectionEvaluator evaluator3_
 
std::vector< std::vector< int > > histogram_
 
std::vector< std::vector< RealType > > avgGofr_
 
int npairs_
 
- 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_
 

Private Member Functions

virtual void preProcess ()
 
virtual void processNonOverlapping (SelectionManager &sman1, SelectionManager &sman2)
 
virtual void processOverlapping (SelectionManager &sman)
 
virtual void initializeHistogram ()
 
virtual void processHistogram ()
 
virtual void collectHistogram (StuntDouble *sd1, StuntDouble *sd2)
 
virtual void collectHistogram (StuntDouble *sd1, StuntDouble *sd2, StuntDouble *sd3)
 
virtual RealType evaluateAngle (StuntDouble *sd1, StuntDouble *sd2)=0
 
virtual RealType evaluateAngle (StuntDouble *sd1, StuntDouble *sd2, StuntDouble *sd3)=0
 
virtual void writeRdf ()
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::RadialDistrFunc
virtual void postProcess ()
 
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)
 

Detailed Description

Definition at line 48 of file GofRAngle.hpp.

Constructor & Destructor Documentation

◆ GofRAngle() [1/2]

OpenMD::GofRAngle::GofRAngle ( SimInfo info,
const std::string &  filename,
const std::string &  sele1,
const std::string &  sele2,
RealType  len,
int  nrbins,
int  nangleBins 
)

◆ GofRAngle() [2/2]

OpenMD::GofRAngle::GofRAngle ( SimInfo info,
const std::string &  filename,
const std::string &  sele1,
const std::string &  sele2,
const std::string &  sele3,
RealType  len,
int  nrbins,
int  nangleBins 
)

Member Function Documentation

◆ collectHistogram() [1/2]

◆ collectHistogram() [2/2]

◆ evaluateAngle() [1/2]

virtual RealType OpenMD::GofRAngle::evaluateAngle ( StuntDouble sd1,
StuntDouble sd2 
)
privatepure virtual

◆ evaluateAngle() [2/2]

virtual RealType OpenMD::GofRAngle::evaluateAngle ( StuntDouble sd1,
StuntDouble sd2,
StuntDouble sd3 
)
privatepure virtual

Implemented in OpenMD::GofROmega, and OpenMD::GofRTheta.

◆ getLength()

RealType OpenMD::GofRAngle::getLength ( )
inline

Definition at line 63 of file GofRAngle.hpp.

References len_.

◆ getNAngleBins()

int OpenMD::GofRAngle::getNAngleBins ( )
inline

◆ getNRBins()

int OpenMD::GofRAngle::getNRBins ( )
inline

Definition at line 59 of file GofRAngle.hpp.

References nRBins_.

◆ initializeHistogram()

void OpenMD::GofRAngle::initializeHistogram ( )
privatevirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 182 of file GofRAngle.cpp.

References histogram_, and npairs_.

Referenced by getNAngleBins().

◆ preProcess()

void OpenMD::GofRAngle::preProcess ( )
privatevirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 176 of file GofRAngle.cpp.

References avgGofr_.

Referenced by getNAngleBins().

◆ processHistogram()

◆ processNonOverlapping()

◆ processOverlapping()

◆ writeRdf()

Member Data Documentation

◆ avgGofr_

std::vector<std::vector<RealType> > OpenMD::GofRAngle::avgGofr_
protected

◆ deltaCosAngle_

RealType OpenMD::GofRAngle::deltaCosAngle_
protected

Definition at line 88 of file GofRAngle.hpp.

Referenced by GofRAngle().

◆ deltaR_

RealType OpenMD::GofRAngle::deltaR_
protected

◆ doSele3_

bool OpenMD::GofRAngle::doSele3_
protected

Definition at line 94 of file GofRAngle.hpp.

Referenced by processNonOverlapping(), processOverlapping(), and writeRdf().

◆ evaluator3_

SelectionEvaluator OpenMD::GofRAngle::evaluator3_
protected

Definition at line 97 of file GofRAngle.hpp.

Referenced by GofRAngle(), processNonOverlapping(), and processOverlapping().

◆ histogram_

std::vector<std::vector<int> > OpenMD::GofRAngle::histogram_
protected

◆ len_

RealType OpenMD::GofRAngle::len_
protected

Definition at line 90 of file GofRAngle.hpp.

Referenced by collectHistogram(), getLength(), and GofRAngle().

◆ nAngleBins_

int OpenMD::GofRAngle::nAngleBins_
protected

◆ npairs_

int OpenMD::GofRAngle::npairs_
protected

Definition at line 101 of file GofRAngle.hpp.

Referenced by collectHistogram(), and initializeHistogram().

◆ nRBins_

int OpenMD::GofRAngle::nRBins_
protected

Definition at line 91 of file GofRAngle.hpp.

Referenced by getNRBins().

◆ selectionScript3_

std::string OpenMD::GofRAngle::selectionScript3_
protected

Definition at line 95 of file GofRAngle.hpp.

Referenced by writeRdf().

◆ seleMan3_

SelectionManager OpenMD::GofRAngle::seleMan3_
protected

Definition at line 96 of file GofRAngle.hpp.

Referenced by GofRAngle(), processNonOverlapping(), and processOverlapping().


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