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

#include <ActionCorrFunc.hpp>

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

Public Member Functions

 ActionCorrFunc (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< Mat3x3dhistogram_
RealType avePress_
RealType aveVol_
- Protected Attributes inherited from OpenMD::TimeCorrFunc
RealType deltaTime_
int nTimeBins_
std::vector< RealType > histogram_
std::vector< int > count_
std::vector< RealType > time_
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_
- 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 49 of file ActionCorrFunc.hpp.

Constructor & Destructor Documentation

◆ ActionCorrFunc()

OpenMD::ActionCorrFunc::ActionCorrFunc ( 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::ActionCorrFunc::calcCorrVal ( int  frame1,
int  frame2 

Implements OpenMD::FrameTimeCorrFunc.

Definition at line 55 of file ActionCorrFunc.hpp.

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

◆ correlateFrames()

◆ postCorrelate()

void OpenMD::ActionCorrFunc::postCorrelate ( )

Reimplemented from OpenMD::TimeCorrFunc.

Definition at line 124 of file ActionCorrFunc.cpp.

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

Referenced by calcCorrVal().

◆ preCorrelate()

◆ writeCorrelate()

Member Data Documentation

◆ avePress_

RealType OpenMD::ActionCorrFunc::avePress_

Definition at line 62 of file ActionCorrFunc.hpp.

Referenced by correlateFrames(), and preCorrelate().

◆ aveVol_

RealType OpenMD::ActionCorrFunc::aveVol_

Definition at line 63 of file ActionCorrFunc.hpp.

Referenced by preCorrelate().

◆ histogram_

std::vector<Mat3x3d > OpenMD::ActionCorrFunc::histogram_

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