OpenMD 3.2
Molecular Dynamics in the Open
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OpenMD::Kirkwood Class Reference
Inheritance diagram for OpenMD::Kirkwood:

Public Member Functions

 Kirkwood (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType len, int nrbins)
int getNRBins ()
RealType getLength ()
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 Member Functions

virtual void preProcess ()
virtual void initializeHistogram ()
virtual void collectHistogram (StuntDouble *sd1, StuntDouble *sd2)
virtual void processHistogram ()
virtual void writeRdf ()
Protected Member Functions inherited from OpenMD::RadialDistrFunc
virtual void postProcess ()
virtual void processNonOverlapping (SelectionManager &sman1, SelectionManager &sman2)
virtual void processOverlapping (SelectionManager &sman)
int getNPairs ()
int getNSelected1 ()
int getNSelected2 ()
Protected Member Functions inherited from OpenMD::StaticAnalyser
virtual void writeOutput ()

Protected Attributes

RealType len_
int nRBins_
RealType deltaR_
std::vector< RealType > histogram_
std::vector< RealType > avgKirkwood_
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_

Detailed Description

Definition at line 55 of file Kirkwood.hpp.

Constructor & Destructor Documentation

◆ Kirkwood()

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

Definition at line 60 of file Kirkwood.cpp.

Member Function Documentation

◆ collectHistogram()

void OpenMD::Kirkwood::collectHistogram ( StuntDouble * sd1,
StuntDouble * sd2 )
protectedvirtual

Implements OpenMD::RadialDistrFunc.

Definition at line 93 of file Kirkwood.cpp.

◆ getLength()

RealType OpenMD::Kirkwood::getLength ( )
inline

Definition at line 63 of file Kirkwood.hpp.

◆ getNRBins()

int OpenMD::Kirkwood::getNRBins ( )
inline

Definition at line 61 of file Kirkwood.hpp.

◆ initializeHistogram()

void OpenMD::Kirkwood::initializeHistogram ( )
protectedvirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 82 of file Kirkwood.cpp.

◆ preProcess()

void OpenMD::Kirkwood::preProcess ( )
protectedvirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 78 of file Kirkwood.cpp.

◆ processHistogram()

void OpenMD::Kirkwood::processHistogram ( )
protectedvirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 86 of file Kirkwood.cpp.

◆ writeRdf()

void OpenMD::Kirkwood::writeRdf ( )
protectedvirtual

Implements OpenMD::RadialDistrFunc.

Definition at line 134 of file Kirkwood.cpp.

Member Data Documentation

◆ avgKirkwood_

std::vector<RealType> OpenMD::Kirkwood::avgKirkwood_
protected

Definition at line 77 of file Kirkwood.hpp.

◆ deltaR_

RealType OpenMD::Kirkwood::deltaR_
protected

Definition at line 74 of file Kirkwood.hpp.

◆ histogram_

std::vector<RealType> OpenMD::Kirkwood::histogram_
protected

Definition at line 76 of file Kirkwood.hpp.

◆ len_

RealType OpenMD::Kirkwood::len_
protected

Definition at line 72 of file Kirkwood.hpp.

◆ nRBins_

int OpenMD::Kirkwood::nRBins_
protected

Definition at line 73 of file Kirkwood.hpp.

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