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

#include <DirectionalRCorrFunc.hpp>

Inheritance diagram for OpenMD::DirectionalRCorrFunc:
OpenMD::ParticleTimeCorrFunc OpenMD::TimeCorrFunc OpenMD::DynamicProperty

Public Member Functions

 DirectionalRCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, long long int memSize)
 
- Public Member Functions inherited from OpenMD::ParticleTimeCorrFunc
 ParticleTimeCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout, long long int memSize)
 
- Public Member Functions inherited from OpenMD::TimeCorrFunc
 TimeCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout, long long int memSize)
 
virtual ~TimeCorrFunc ()
 
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
 

Protected Member Functions

virtual void preCorrelate ()
 
virtual void postCorrelate ()
 

Protected Attributes

std::vector< Vector3dhistogram_
 
int nSelected_
 
- Protected Attributes inherited from OpenMD::TimeCorrFunc
RealType deltaTime_
 
int nTimeBins_
 
std::vector< RealType > histogram_
 
std::vector< int > count_
 
std::vector< RealType > time_
 
SimInfoinfo_
 
int storageLayout_
 
long long int memSize_
 
std::string dumpFilename_
 
SelectionManager seleMan1_
 
SelectionManager seleMan2_
 
std::string selectionScript1_
 
std::string selectionScript2_
 
SelectionEvaluator evaluator1_
 
SelectionEvaluator evaluator2_
 
std::string corrFuncType_
 
std::string paramString_
 
BlockSnapshotManagerbsMan_
 
- Protected Attributes inherited from OpenMD::DynamicProperty
std::string outputFilename_
 

Private Member Functions

virtual void correlateFrames (int frame1, int frame2)
 
virtual RealType calcCorrVal (int frame1, int frame2, StuntDouble *sd1, StuntDouble *sd2)
 
virtual Vector3d calcCorrVals (int frame1, int frame2, StuntDouble *sd1, StuntDouble *sd2)
 
virtual void writeCorrelate ()
 

Detailed Description

Definition at line 49 of file DirectionalRCorrFunc.hpp.

Constructor & Destructor Documentation

◆ DirectionalRCorrFunc()

OpenMD::DirectionalRCorrFunc::DirectionalRCorrFunc ( SimInfo info,
const std::string &  filename,
const std::string &  sele1,
const std::string &  sele2,
long long int  memSize 
)

Member Function Documentation

◆ calcCorrVal()

virtual RealType OpenMD::DirectionalRCorrFunc::calcCorrVal ( int  frame1,
int  frame2,
StuntDouble sd1,
StuntDouble sd2 
)
inlineprivatevirtual

◆ calcCorrVals()

Vector3d OpenMD::DirectionalRCorrFunc::calcCorrVals ( int  frame1,
int  frame2,
StuntDouble sd1,
StuntDouble sd2 
)
privatevirtual

◆ correlateFrames()

◆ postCorrelate()

void OpenMD::DirectionalRCorrFunc::postCorrelate ( )
protectedvirtual

Reimplemented from OpenMD::TimeCorrFunc.

Definition at line 89 of file DirectionalRCorrFunc.cpp.

References OpenMD::TimeCorrFunc::count_, histogram_, and OpenMD::TimeCorrFunc::nTimeBins_.

Referenced by calcCorrVal().

◆ preCorrelate()

void OpenMD::DirectionalRCorrFunc::preCorrelate ( )
protectedvirtual

Reimplemented from OpenMD::TimeCorrFunc.

Definition at line 97 of file DirectionalRCorrFunc.cpp.

References OpenMD::TimeCorrFunc::count_, and histogram_.

Referenced by calcCorrVal().

◆ writeCorrelate()

Member Data Documentation

◆ histogram_

std::vector<Vector3d > OpenMD::DirectionalRCorrFunc::histogram_
protected

◆ nSelected_

int OpenMD::DirectionalRCorrFunc::nSelected_
protected

Definition at line 63 of file DirectionalRCorrFunc.hpp.

Referenced by correlateFrames(), and DirectionalRCorrFunc().


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