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

#include <RNEMDStats.hpp>

Inheritance diagram for OpenMD::RNEMDR:
OpenMD::ShellStatistics OpenMD::SpatialStatistics OpenMD::StaticAnalyser

Public Member Functions

 RNEMDR (SimInfo *info, const std::string &filename, const std::string &sele, int nrbins)
 
void processFrame (int frame)
 
void processStuntDouble (StuntDouble *sd, int bin)
 
- Public Member Functions inherited from OpenMD::ShellStatistics
 ShellStatistics (SimInfo *info, const string &filename, const string &sele, int nbins)
 
virtual ~ShellStatistics ()
 
virtual int getBin (Vector3d pos)
 
void setCoordinateOrigin (Vector3d co)
 
void setBinWidth (RealType bw)
 
- Public Member Functions inherited from OpenMD::SpatialStatistics
 SpatialStatistics (SimInfo *info, const string &filename, const string &sele, int nbins)
 
 ~SpatialStatistics ()
 
void addOutputData (OutputData *dat)
 
virtual 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 Attributes

OutputDatatemperature
 
OutputDataangularVelocity
 
OutputDatadensity
 
- Protected Attributes inherited from OpenMD::ShellStatistics
OutputDatar_
 
Vector3d coordinateOrigin_
 
RealType binWidth_
 
- Protected Attributes inherited from OpenMD::SpatialStatistics
SnapshotcurrentSnapshot_
 
int nProcessed_
 
string selectionScript_
 
SelectionEvaluator evaluator_
 
SelectionManager seleMan_
 
- 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_
 

Additional Inherited Members

- 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)
 

Detailed Description

Definition at line 66 of file RNEMDStats.hpp.

Constructor & Destructor Documentation

◆ RNEMDR()

Member Function Documentation

◆ processFrame()

◆ processStuntDouble()

void OpenMD::RNEMDR::processStuntDouble ( StuntDouble sd,
int  bin 
)
virtual

Implements OpenMD::SpatialStatistics.

Definition at line 289 of file RNEMDStats.cpp.

Member Data Documentation

◆ angularVelocity

OutputData* OpenMD::RNEMDR::angularVelocity
protected

Definition at line 75 of file RNEMDStats.hpp.

Referenced by processFrame(), and RNEMDR().

◆ density

OutputData* OpenMD::RNEMDR::density
protected

Definition at line 76 of file RNEMDStats.hpp.

Referenced by processFrame(), and RNEMDR().

◆ temperature

OutputData* OpenMD::RNEMDR::temperature
protected

Definition at line 74 of file RNEMDStats.hpp.

Referenced by processFrame(), and RNEMDR().


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