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

#include <EnergyCorrFunc.hpp>

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

Public Member Functions

 EnergyCorrFunc (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< Vector3dhistogram_
 
std::vector< std::vector< RealType > > E_a_
 
std::vector< RealType > AvgE_a_
 
std::vector< Vector3dG_t_
 
- 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 61 of file EnergyCorrFunc.hpp.

Constructor & Destructor Documentation

◆ EnergyCorrFunc()

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

Implements OpenMD::FrameTimeCorrFunc.

Definition at line 67 of file EnergyCorrFunc.hpp.

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

◆ correlateFrames()

◆ postCorrelate()

void OpenMD::EnergyCorrFunc::postCorrelate ( )
protectedvirtual

Reimplemented from OpenMD::TimeCorrFunc.

Definition at line 169 of file EnergyCorrFunc.cpp.

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

Referenced by calcCorrVal().

◆ preCorrelate()

◆ writeCorrelate()

Member Data Documentation

◆ AvgE_a_

std::vector<RealType> OpenMD::EnergyCorrFunc::AvgE_a_
protected

Definition at line 76 of file EnergyCorrFunc.hpp.

Referenced by correlateFrames(), and preCorrelate().

◆ E_a_

std::vector<std::vector<RealType> > OpenMD::EnergyCorrFunc::E_a_
protected

Definition at line 75 of file EnergyCorrFunc.hpp.

Referenced by correlateFrames(), and preCorrelate().

◆ G_t_

std::vector<Vector3d> OpenMD::EnergyCorrFunc::G_t_
protected

Definition at line 77 of file EnergyCorrFunc.hpp.

◆ histogram_

std::vector<Vector3d> OpenMD::EnergyCorrFunc::histogram_
protected

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