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

#include <RCorrFunc.hpp>

Inheritance diagram for OpenMD::RCorrFunc:
OpenMD::AutoCorrFunc< RealType > OpenMD::MultipassCorrFunc< RealType > OpenMD::DynamicProperty

Public Member Functions

 RCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::AutoCorrFunc< RealType >
 AutoCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)
 
- Public Member Functions inherited from OpenMD::MultipassCorrFunc< RealType >
 MultipassCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)
 
virtual ~MultipassCorrFunc ()
 
virtual void doCorrelate ()
 
const std::string & getCorrFuncType () const
 
void setCorrFuncType (const std::string &type)
 
void setParameterString (const std::string &params)
 
- Public Member Functions inherited from OpenMD::DynamicProperty
 DynamicProperty ()
 
virtual ~DynamicProperty ()
 
void setOutputName (const std::string &filename)
 
const std::string & getOutputFileName () const
 

Private Member Functions

virtual int computeProperty1 (int frame, StuntDouble *sd)
 
virtual RealType calcCorrVal (int frame1, int frame2, int id1, int id2)
 

Private Attributes

std::vector< std::vector< Vector3d > > positions_
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::AutoCorrFunc< RealType >
virtual int computeProperty2 (int frame, StuntDouble *sd)
 
- Protected Member Functions inherited from OpenMD::MultipassCorrFunc< RealType >
virtual void preCorrelate ()
 
virtual void correlation ()
 
virtual void postCorrelate ()
 
virtual void computeFrame (int frame)
 
virtual void validateSelection (SelectionManager &seleMan)
 
virtual void correlateFrames (int frame1, int frame2, int timeBin)
 
virtual void writeCorrelate ()
 
void writeCorrelate ()
 
void writeCorrelate ()
 
- Protected Attributes inherited from OpenMD::MultipassCorrFunc< RealType >
int storageLayout_
 
RealType deltaTime_
 
int nTimeBins_
 
int nFrames_
 
std::vector< RealType > histogram_
 
std::vector< int > count_
 
std::vector< RealType > times_
 
bool uniqueSelections_
 
SimInfoinfo_
 
DumpReaderreader_
 
std::string dumpFilename_
 
SelectionManager seleMan1_
 
SelectionManager seleMan2_
 
SnapshotcurrentSnapshot_
 
std::string selectionScript1_
 
std::string selectionScript2_
 
SelectionEvaluator evaluator1_
 
SelectionEvaluator evaluator2_
 
bool autoCorrFunc_
 
std::string corrFuncType_
 
std::string paramString_
 
std::vector< std::vector< int > > sele1ToIndex_
 
std::vector< std::vector< int > > sele2ToIndex_
 
- Protected Attributes inherited from OpenMD::DynamicProperty
std::string outputFilename_
 

Detailed Description

Definition at line 48 of file RCorrFunc.hpp.

Constructor & Destructor Documentation

◆ RCorrFunc()

OpenMD::RCorrFunc::RCorrFunc ( SimInfo info,
const std::string &  filename,
const std::string &  sele1,
const std::string &  sele2 
)

Member Function Documentation

◆ calcCorrVal()

RealType OpenMD::RCorrFunc::calcCorrVal ( int  frame1,
int  frame2,
int  id1,
int  id2 
)
privatevirtual

◆ computeProperty1()

int OpenMD::RCorrFunc::computeProperty1 ( int  frame,
StuntDouble sd 
)
privatevirtual

Member Data Documentation

◆ positions_

std::vector<std::vector<Vector3d> > OpenMD::RCorrFunc::positions_
private

Definition at line 55 of file RCorrFunc.hpp.

Referenced by RCorrFunc().


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