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

#include <BondCorrFunc.hpp>

Inheritance diagram for OpenMD::BondCorrFunc:
OpenMD::InteractionTimeCorrFunc OpenMD::TimeCorrFunc OpenMD::DynamicProperty

Public Member Functions

 BondCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, long long int memSize)
 
virtual void correlateFrames (int frame1, int frame2)
 
- Public Member Functions inherited from OpenMD::InteractionTimeCorrFunc
 InteractionTimeCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, 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, ShortRangeInteraction *sri)
 

Private Attributes

int nSelectedBonds_
 
Bondbond
 
RealType re
 
RealType val1
 
RealType val2
 
Snapshotsnapshot1
 
Snapshotsnapshot2
 

Additional Inherited Members

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

Definition at line 48 of file BondCorrFunc.hpp.

Constructor & Destructor Documentation

◆ BondCorrFunc()

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

Member Function Documentation

◆ calcCorrVal()

RealType OpenMD::BondCorrFunc::calcCorrVal ( int  frame1,
int  frame2,
ShortRangeInteraction sri 
)
privatevirtual

◆ correlateFrames()

Member Data Documentation

◆ bond

Bond* OpenMD::BondCorrFunc::bond
private

Definition at line 57 of file BondCorrFunc.hpp.

Referenced by calcCorrVal(), and correlateFrames().

◆ nSelectedBonds_

int OpenMD::BondCorrFunc::nSelectedBonds_
private

Definition at line 56 of file BondCorrFunc.hpp.

Referenced by BondCorrFunc(), and correlateFrames().

◆ re

RealType OpenMD::BondCorrFunc::re
private

Definition at line 58 of file BondCorrFunc.hpp.

Referenced by calcCorrVal().

◆ snapshot1

Snapshot* OpenMD::BondCorrFunc::snapshot1
private

Definition at line 61 of file BondCorrFunc.hpp.

Referenced by correlateFrames().

◆ snapshot2

Snapshot* OpenMD::BondCorrFunc::snapshot2
private

Definition at line 62 of file BondCorrFunc.hpp.

Referenced by correlateFrames().

◆ val1

RealType OpenMD::BondCorrFunc::val1
private

Definition at line 59 of file BondCorrFunc.hpp.

Referenced by calcCorrVal().

◆ val2

RealType OpenMD::BondCorrFunc::val2
private

Definition at line 60 of file BondCorrFunc.hpp.

Referenced by calcCorrVal().


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