OpenMD 3.2
Molecular Dynamics in the Open
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OpenMD::GofRAngle Class Referenceabstract
Inheritance diagram for OpenMD::GofRAngle:

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)
void process ()
Public Member Functions inherited from OpenMD::StaticAnalyser
 StaticAnalyser (SimInfo *info, const std::string &filename, unsigned int nbins)
void setOutputName (const std::string &filename)
const std::string & getOutputFileName () const
void setStep (int step)
int getStep () const
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
Snapshot * currentSnapshot_
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
SimInfo * info_ {nullptr}
std::string dumpFilename_
int step_
unsigned int nBins_
std::string outputFilename_
std::string analysisType_
std::string paramString_
std::vector< OutputData > data_
std::vector< AtomType * > outputTypes_

Additional Inherited Members

Protected Member Functions inherited from OpenMD::RadialDistrFunc
virtual void postProcess ()
int getNPairs ()
int getNSelected1 ()
int getNSelected2 ()
Protected Member Functions inherited from OpenMD::StaticAnalyser
virtual void writeOutput ()

Detailed Description

Definition at line 55 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 )

Definition at line 61 of file GofRAngle.cpp.

◆ 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 )

Definition at line 86 of file GofRAngle.cpp.

Member Function Documentation

◆ getLength()

RealType OpenMD::GofRAngle::getLength ( )
inline

Definition at line 67 of file GofRAngle.hpp.

◆ getNAngleBins()

int OpenMD::GofRAngle::getNAngleBins ( )
inline

Definition at line 69 of file GofRAngle.hpp.

◆ getNRBins()

int OpenMD::GofRAngle::getNRBins ( )
inline

Definition at line 65 of file GofRAngle.hpp.

Member Data Documentation

◆ avgGofr_

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

Definition at line 100 of file GofRAngle.hpp.

◆ deltaCosAngle_

RealType OpenMD::GofRAngle::deltaCosAngle_
protected

Definition at line 88 of file GofRAngle.hpp.

◆ deltaR_

RealType OpenMD::GofRAngle::deltaR_
protected

Definition at line 92 of file GofRAngle.hpp.

◆ doSele3_

bool OpenMD::GofRAngle::doSele3_
protected

Definition at line 94 of file GofRAngle.hpp.

◆ evaluator3_

SelectionEvaluator OpenMD::GofRAngle::evaluator3_
protected

Definition at line 97 of file GofRAngle.hpp.

◆ histogram_

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

Definition at line 99 of file GofRAngle.hpp.

◆ len_

RealType OpenMD::GofRAngle::len_
protected

Definition at line 90 of file GofRAngle.hpp.

◆ nAngleBins_

int OpenMD::GofRAngle::nAngleBins_
protected

Definition at line 89 of file GofRAngle.hpp.

◆ npairs_

int OpenMD::GofRAngle::npairs_
protected

Definition at line 101 of file GofRAngle.hpp.

◆ nRBins_

int OpenMD::GofRAngle::nRBins_
protected

Definition at line 91 of file GofRAngle.hpp.

◆ selectionScript3_

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

Definition at line 95 of file GofRAngle.hpp.

◆ seleMan3_

SelectionManager OpenMD::GofRAngle::seleMan3_
protected

Definition at line 96 of file GofRAngle.hpp.

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