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

Frequency Fluctuation Correlation Function. More...

#include <FreqFlucCorrFunc.hpp>

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

Public Member Functions

 FreqFlucCorrFunc (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
 

Private Member Functions

virtual RealType calcCorrVal (int frame1, int frame2, StuntDouble *sd1, StuntDouble *sd2)
 
virtual void validateSelection (const SelectionManager &seleMan)
 
virtual void preCorrelate ()
 

Private Attributes

RealType mean_
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::TimeCorrFunc
virtual void postCorrelate ()
 
- 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_
 

Detailed Description

Frequency Fluctuation Correlation Function.

See http://dx.doi.org/10.1021/jp010798o

Williams, Loring, and Fayer, J. Phys. Chem. B 2001, 105, 4068-4071 for details

Makes an assumption that the frequency depends on the orientation of the dipole relative to the local Electric Field. Requires a preCorrelate to compute the mean of $ = \langle \mathbf{E} \cdot \mathbf{u} \rangle $

Definition at line 64 of file FreqFlucCorrFunc.hpp.

Constructor & Destructor Documentation

◆ FreqFlucCorrFunc()

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

Member Function Documentation

◆ calcCorrVal()

◆ preCorrelate()

◆ validateSelection()

Member Data Documentation

◆ mean_

RealType OpenMD::FreqFlucCorrFunc::mean_
private

Definition at line 74 of file FreqFlucCorrFunc.hpp.

Referenced by calcCorrVal(), and preCorrelate().


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