OpenMD 3.0
Molecular Dynamics in the Open
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Public Member Functions | List of all members
OpenMD::RNEMDR Class Reference
+ Inheritance diagram for OpenMD::RNEMDR:

Public Member Functions

 RNEMDR (SimInfo *info, const std::string &filename, const std::string &sele, const std::string &comsele, int nrbins, RealType binWidth)
 
void processFrame (int frame)
 
void processStuntDouble (StuntDouble *, int)
 
- Public Member Functions inherited from OpenMD::ShellStatistics
 ShellStatistics (SimInfo *info, const std::string &filename, const std::string &sele, const std::string &comsele, int nbins, RealType binWidth)
 
virtual int getBin (Vector3d pos)
 
void setCoordinateOrigin (Vector3d co)
 
- Public Member Functions inherited from OpenMD::SpatialStatistics
 SpatialStatistics (SimInfo *info, const std::string &filename, const std::string &sele, int nbins)
 
virtual 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)
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::StaticAnalyser
virtual void writeOutput ()
 
- Protected Attributes inherited from OpenMD::ShellStatistics
Vector3d coordinateOrigin_
 
RealType binWidth_
 
std::string comSele_
 
SelectionManager comSeleMan_
 
SelectionEvaluator comEvaluator_
 
- Protected Attributes inherited from OpenMD::SpatialStatistics
Snapshot * currentSnapshot_
 
int nProcessed_
 
std::string selectionScript_
 
SelectionEvaluator evaluator_
 
SelectionManager seleMan_
 
- 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 89 of file RNEMDStats.hpp.

Constructor & Destructor Documentation

◆ RNEMDR()

OpenMD::RNEMDR::RNEMDR ( SimInfo * info,
const std::string & filename,
const std::string & sele,
const std::string & comsele,
int nrbins,
RealType binWidth )

Definition at line 451 of file RNEMDStats.cpp.

Member Function Documentation

◆ processFrame()

void OpenMD::RNEMDR::processFrame ( int frame)
virtual

Reimplemented from OpenMD::ShellStatistics.

Definition at line 502 of file RNEMDStats.cpp.

◆ processStuntDouble()

void OpenMD::RNEMDR::processStuntDouble ( StuntDouble * ,
int  )
inlinevirtual

Implements OpenMD::SpatialStatistics.

Definition at line 94 of file RNEMDStats.hpp.

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