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

Radial Distribution Function. More...

#include <RadialDistrFunc.hpp>

Inheritance diagram for OpenMD::RadialDistrFunc:
OpenMD::StaticAnalyser OpenMD::GofAngle2 OpenMD::GofR OpenMD::GofRAngle OpenMD::GofRAngle2 OpenMD::GofRZ OpenMD::GofXyz OpenMD::GofZ OpenMD::Kirkwood OpenMD::TwoDGofR

Public Member Functions

 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 Member Functions

virtual void preProcess ()
 
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

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 initializeHistogram ()
 
virtual void collectHistogram (StuntDouble *sd1, StuntDouble *sd2)=0
 
virtual void processHistogram ()
 
virtual void validateSelection1 (SelectionManager &sman)
 
virtual void validateSelection2 (SelectionManager &sman)
 
virtual void writeRdf ()=0
 

Private Attributes

int nPairs_
 

Detailed Description

Radial Distribution Function.

Definition at line 59 of file RadialDistrFunc.hpp.

Constructor & Destructor Documentation

◆ RadialDistrFunc()

◆ ~RadialDistrFunc()

virtual OpenMD::RadialDistrFunc::~RadialDistrFunc ( )
inlinevirtual

Definition at line 64 of file RadialDistrFunc.hpp.

References process().

Member Function Documentation

◆ collectHistogram()

◆ getNPairs()

◆ initializeHistogram()

virtual void OpenMD::RadialDistrFunc::initializeHistogram ( )
inlineprivatevirtual

◆ postProcess()

virtual void OpenMD::RadialDistrFunc::postProcess ( )
inlineprotectedvirtual

Definition at line 73 of file RadialDistrFunc.hpp.

References processNonOverlapping(), and processOverlapping().

Referenced by process().

◆ preProcess()

virtual void OpenMD::RadialDistrFunc::preProcess ( )
inlineprotectedvirtual

◆ process()

◆ processHistogram()

virtual void OpenMD::RadialDistrFunc::processHistogram ( )
inlineprivatevirtual

◆ processNonOverlapping()

◆ processOverlapping()

◆ validateSelection1()

virtual void OpenMD::RadialDistrFunc::validateSelection1 ( SelectionManager sman)
inlineprivatevirtual

Definition at line 100 of file RadialDistrFunc.hpp.

Referenced by process(), and RadialDistrFunc().

◆ validateSelection2()

virtual void OpenMD::RadialDistrFunc::validateSelection2 ( SelectionManager sman)
inlineprivatevirtual

Definition at line 101 of file RadialDistrFunc.hpp.

References writeRdf().

Referenced by process(), and RadialDistrFunc().

◆ writeRdf()

virtual void OpenMD::RadialDistrFunc::writeRdf ( )
privatepure virtual

Member Data Documentation

◆ common_

SelectionManager OpenMD::RadialDistrFunc::common_
protected

Definition at line 92 of file RadialDistrFunc.hpp.

Referenced by process(), and RadialDistrFunc().

◆ currentSnapshot_

◆ evaluator1_

SelectionEvaluator OpenMD::RadialDistrFunc::evaluator1_
protected

Definition at line 85 of file RadialDistrFunc.hpp.

Referenced by process(), and RadialDistrFunc().

◆ evaluator2_

SelectionEvaluator OpenMD::RadialDistrFunc::evaluator2_
protected

Definition at line 86 of file RadialDistrFunc.hpp.

Referenced by process(), and RadialDistrFunc().

◆ nPairs_

int OpenMD::RadialDistrFunc::nPairs_
private

Definition at line 104 of file RadialDistrFunc.hpp.

Referenced by getNPairs(), process(), and RadialDistrFunc().

◆ nProcessed_

◆ sele1_minus_common_

SelectionManager OpenMD::RadialDistrFunc::sele1_minus_common_
protected

Definition at line 90 of file RadialDistrFunc.hpp.

Referenced by process(), and RadialDistrFunc().

◆ sele2_minus_common_

SelectionManager OpenMD::RadialDistrFunc::sele2_minus_common_
protected

Definition at line 91 of file RadialDistrFunc.hpp.

Referenced by process(), and RadialDistrFunc().

◆ selectionScript1_

◆ selectionScript2_

◆ seleMan1_

SelectionManager OpenMD::RadialDistrFunc::seleMan1_
protected

◆ seleMan2_

SelectionManager OpenMD::RadialDistrFunc::seleMan2_
protected

Definition at line 89 of file RadialDistrFunc.hpp.

Referenced by process(), and RadialDistrFunc().


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