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

#include <GofRAngle.hpp>

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

Public Member Functions

 GofROmega (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType len, int nrbins, int nangleBins)
 
 GofROmega (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, const std::string &sele3, RealType len, int nrbins, int nangleBins)
 
- Public Member Functions inherited from OpenMD::GofRAngle
 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)
 

Private Member Functions

virtual RealType evaluateAngle (StuntDouble *sd1, StuntDouble *sd2)
 
virtual RealType evaluateAngle (StuntDouble *sd1, StuntDouble *sd2, StuntDouble *sd3)
 

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)
 
- Protected Attributes inherited from OpenMD::GofRAngle
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_
 

Detailed Description

Definition at line 130 of file GofRAngle.hpp.

Constructor & Destructor Documentation

◆ GofROmega() [1/2]

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

Definition at line 132 of file GofRAngle.hpp.

References OpenMD::getPrefix(), and OpenMD::StaticAnalyser::setOutputName().

◆ GofROmega() [2/2]

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

Member Function Documentation

◆ evaluateAngle() [1/2]

◆ evaluateAngle() [2/2]


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