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

#include <SystemDipoleCorrFunc.hpp>

Inheritance diagram for OpenMD::SystemDipoleCorrFunc:
OpenMD::FrameTimeCorrFunc OpenMD::TimeCorrFunc OpenMD::DynamicProperty

Public Member Functions

 SystemDipoleCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, long long int memSize)
 
- Public Member Functions inherited from OpenMD::FrameTimeCorrFunc
 FrameTimeCorrFunc (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< RealType > histogram_
 
Thermothermo_
 
- 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)
 
virtual void writeCorrelate ()
 

Detailed Description

Definition at line 50 of file SystemDipoleCorrFunc.hpp.

Constructor & Destructor Documentation

◆ SystemDipoleCorrFunc()

OpenMD::SystemDipoleCorrFunc::SystemDipoleCorrFunc ( 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::SystemDipoleCorrFunc::calcCorrVal ( int  frame1,
int  frame2 
)
inlineprivatevirtual

Implements OpenMD::FrameTimeCorrFunc.

Definition at line 56 of file SystemDipoleCorrFunc.hpp.

References postCorrelate(), preCorrelate(), and writeCorrelate().

◆ correlateFrames()

void OpenMD::SystemDipoleCorrFunc::correlateFrames ( int  frame1,
int  frame2 
)
privatevirtual

◆ postCorrelate()

void OpenMD::SystemDipoleCorrFunc::postCorrelate ( )
protectedvirtual

Reimplemented from OpenMD::TimeCorrFunc.

Definition at line 91 of file SystemDipoleCorrFunc.cpp.

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

Referenced by calcCorrVal().

◆ preCorrelate()

void OpenMD::SystemDipoleCorrFunc::preCorrelate ( )
protectedvirtual

Reimplemented from OpenMD::TimeCorrFunc.

Definition at line 99 of file SystemDipoleCorrFunc.cpp.

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

Referenced by calcCorrVal().

◆ writeCorrelate()

Member Data Documentation

◆ histogram_

std::vector<RealType> OpenMD::SystemDipoleCorrFunc::histogram_
protected

◆ thermo_

Thermo* OpenMD::SystemDipoleCorrFunc::thermo_
protected

Definition at line 63 of file SystemDipoleCorrFunc.hpp.

Referenced by correlateFrames(), and preCorrelate().


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