OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::TimeCorrFunc Class Referenceabstract

Base class for Correlation function. More...

#include "applications/dynamicProps/TimeCorrFunc"

Inheritance diagram for OpenMD::TimeCorrFunc:
OpenMD::DynamicProperty OpenMD::FrameTimeCorrFunc OpenMD::InteractionTimeCorrFunc OpenMD::ParticleTimeCorrFunc OpenMD::SelectionCorrFunc OpenMD::ActionCorrFunc OpenMD::EnergyCorrFunc OpenMD::MomentumCorrFunc OpenMD::StressCorrFunc OpenMD::SystemDipoleCorrFunc OpenMD::BondCorrFunc OpenMD::COHZ OpenMD::DipoleCorrFunc OpenMD::DirectionalRCorrFunc OpenMD::FreqFlucCorrFunc OpenMD::LegendreCorrFunc OpenMD::LegendreCorrFuncZ OpenMD::ThetaCorrFunc

Public Member Functions

 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

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

void correlateBlocks (int block1, int block2)
virtual void correlateFrames (int frame1, int frame2)=0
virtual void writeCorrelate ()
virtual void validateSelection (const SelectionManager &seleMan)

Detailed Description

Base class for Correlation function.

Definition at line 63 of file TimeCorrFunc.hpp.

Constructor & Destructor Documentation

◆ TimeCorrFunc()

◆ ~TimeCorrFunc()

virtual OpenMD::TimeCorrFunc::~TimeCorrFunc ( )

Definition at line 69 of file TimeCorrFunc.hpp.

References doCorrelate().

Member Function Documentation

◆ correlateBlocks()

◆ correlateFrames()

◆ doCorrelate()

◆ getCorrFuncType()

◆ postCorrelate()

◆ preCorrelate()

◆ setCorrFuncType()

◆ setParameterString()

void OpenMD::TimeCorrFunc::setParameterString ( const std::string &  params)

◆ validateSelection()

virtual void OpenMD::TimeCorrFunc::validateSelection ( const SelectionManager seleMan)

◆ writeCorrelate()

Member Data Documentation

◆ bsMan_

◆ corrFuncType_

std::string OpenMD::TimeCorrFunc::corrFuncType_

Definition at line 109 of file TimeCorrFunc.hpp.

Referenced by getCorrFuncType(), and setCorrFuncType().

◆ count_

std::vector<int> OpenMD::TimeCorrFunc::count_

◆ deltaTime_

◆ dumpFilename_

◆ evaluator1_

SelectionEvaluator OpenMD::TimeCorrFunc::evaluator1_

Definition at line 106 of file TimeCorrFunc.hpp.

Referenced by correlateBlocks(), and TimeCorrFunc().

◆ evaluator2_

SelectionEvaluator OpenMD::TimeCorrFunc::evaluator2_

Definition at line 107 of file TimeCorrFunc.hpp.

Referenced by correlateBlocks(), and TimeCorrFunc().

◆ histogram_

◆ info_

◆ memSize_

long long int OpenMD::TimeCorrFunc::memSize_

Definition at line 97 of file TimeCorrFunc.hpp.

Referenced by TimeCorrFunc().

◆ nTimeBins_

◆ paramString_

◆ selectionScript1_

◆ selectionScript2_

◆ seleMan1_

◆ seleMan2_

◆ storageLayout_

int OpenMD::TimeCorrFunc::storageLayout_

Definition at line 96 of file TimeCorrFunc.hpp.

Referenced by TimeCorrFunc().

◆ time_

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