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

#include <GofXyz.hpp>

Inheritance diagram for OpenMD::GofXyz:
OpenMD::RadialDistrFunc OpenMD::StaticAnalyser

Public Member Functions

 GofXyz (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, const std::string &sele3, 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)
 
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 ()
 
void initializeHistogram ()
 
virtual void collectHistogram (StuntDouble *sd1, StuntDouble *sd2)
 
virtual void writeRdf ()
 

Private Attributes

RealType len_
 
RealType halfLen_
 
int nRBins_
 
RealType deltaR_
 
SelectionEvaluator evaluator3_
 
SelectionManager seleMan3_
 
std::vector< std::vector< std::vector< int > > > histogram_
 
std::map< int, RotMat3x3drotMats_
 

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 GofXyz.hpp.

Constructor & Destructor Documentation

◆ GofXyz()

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

Member Function Documentation

◆ collectHistogram()

◆ getLength()

RealType OpenMD::GofXyz::getLength ( )
inline

Definition at line 58 of file GofXyz.hpp.

References collectHistogram(), initializeHistogram(), len_, preProcess(), and writeRdf().

◆ getNRBins()

int OpenMD::GofXyz::getNRBins ( )
inline

Definition at line 54 of file GofXyz.hpp.

References nRBins_.

◆ initializeHistogram()

◆ preProcess()

void OpenMD::GofXyz::preProcess ( )
privatevirtual

Reimplemented from OpenMD::RadialDistrFunc.

Definition at line 76 of file GofXyz.cpp.

References histogram_, and OpenMD::StaticAnalyser::nBins_.

Referenced by getLength().

◆ writeRdf()

void OpenMD::GofXyz::writeRdf ( )
privatevirtual

Member Data Documentation

◆ deltaR_

RealType OpenMD::GofXyz::deltaR_
private

Definition at line 74 of file GofXyz.hpp.

Referenced by collectHistogram(), and GofXyz().

◆ evaluator3_

SelectionEvaluator OpenMD::GofXyz::evaluator3_
private

Definition at line 76 of file GofXyz.hpp.

Referenced by GofXyz(), and initializeHistogram().

◆ halfLen_

RealType OpenMD::GofXyz::halfLen_
private

Definition at line 72 of file GofXyz.hpp.

Referenced by collectHistogram().

◆ histogram_

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

Definition at line 79 of file GofXyz.hpp.

Referenced by collectHistogram(), GofXyz(), preProcess(), and writeRdf().

◆ len_

RealType OpenMD::GofXyz::len_
private

Definition at line 71 of file GofXyz.hpp.

Referenced by getLength(), and GofXyz().

◆ nRBins_

int OpenMD::GofXyz::nRBins_
private

Definition at line 73 of file GofXyz.hpp.

Referenced by getNRBins().

◆ rotMats_

std::map<int, RotMat3x3d> OpenMD::GofXyz::rotMats_
private

Definition at line 81 of file GofXyz.hpp.

Referenced by collectHistogram(), and initializeHistogram().

◆ seleMan3_

SelectionManager OpenMD::GofXyz::seleMan3_
private

Definition at line 77 of file GofXyz.hpp.

Referenced by GofXyz(), and initializeHistogram().


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