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

#include <MomAngMomCorrFunc.hpp>

Inheritance diagram for OpenMD::MomAngMomCorrFunc:
OpenMD::CrossCorrFunc< RealType > OpenMD::MultipassCorrFunc< RealType > OpenMD::DynamicProperty

Public Member Functions

 MomAngMomCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::CrossCorrFunc< RealType >
 CrossCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)
 
- Public Member Functions inherited from OpenMD::MultipassCorrFunc< RealType >
 MultipassCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)
 
virtual ~MultipassCorrFunc ()
 
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 int computeProperty1 (int frame, StuntDouble *sd)
 
virtual int computeProperty2 (int frame, StuntDouble *sd)
 
virtual RealType calcCorrVal (int frame1, int frame2, int id1, int id2)
 
virtual void validateSelection (SelectionManager &seleMan)
 

Private Attributes

std::vector< std::vector< Vector3d > > momenta_
 
std::vector< std::vector< Vector3d > > js_
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::MultipassCorrFunc< RealType >
virtual void preCorrelate ()
 
virtual void correlation ()
 
virtual void postCorrelate ()
 
virtual void computeFrame (int frame)
 
virtual void correlateFrames (int frame1, int frame2, int timeBin)
 
virtual void writeCorrelate ()
 
void writeCorrelate ()
 
void writeCorrelate ()
 
- Protected Attributes inherited from OpenMD::MultipassCorrFunc< RealType >
int storageLayout_
 
RealType deltaTime_
 
int nTimeBins_
 
int nFrames_
 
std::vector< RealType > histogram_
 
std::vector< int > count_
 
std::vector< RealType > times_
 
bool uniqueSelections_
 
SimInfoinfo_
 
DumpReaderreader_
 
std::string dumpFilename_
 
SelectionManager seleMan1_
 
SelectionManager seleMan2_
 
SnapshotcurrentSnapshot_
 
std::string selectionScript1_
 
std::string selectionScript2_
 
SelectionEvaluator evaluator1_
 
SelectionEvaluator evaluator2_
 
bool autoCorrFunc_
 
std::string corrFuncType_
 
std::string paramString_
 
std::vector< std::vector< int > > sele1ToIndex_
 
std::vector< std::vector< int > > sele2ToIndex_
 
- Protected Attributes inherited from OpenMD::DynamicProperty
std::string outputFilename_
 

Detailed Description

Definition at line 48 of file MomAngMomCorrFunc.hpp.

Constructor & Destructor Documentation

◆ MomAngMomCorrFunc()

OpenMD::MomAngMomCorrFunc::MomAngMomCorrFunc ( SimInfo info,
const std::string &  filename,
const std::string &  sele1,
const std::string &  sele2 
)

Member Function Documentation

◆ calcCorrVal()

RealType OpenMD::MomAngMomCorrFunc::calcCorrVal ( int  frame1,
int  frame2,
int  id1,
int  id2 
)
privatevirtual

Implements OpenMD::MultipassCorrFunc< RealType >.

Definition at line 77 of file MomAngMomCorrFunc.cpp.

References OpenMD::dot(), js_, and momenta_.

◆ computeProperty1()

int OpenMD::MomAngMomCorrFunc::computeProperty1 ( int  frame,
StuntDouble sd 
)
privatevirtual

◆ computeProperty2()

int OpenMD::MomAngMomCorrFunc::computeProperty2 ( int  frame,
StuntDouble sd 
)
privatevirtual

◆ validateSelection()

Member Data Documentation

◆ js_

std::vector<std::vector<Vector3d> > OpenMD::MomAngMomCorrFunc::js_
private

Definition at line 60 of file MomAngMomCorrFunc.hpp.

Referenced by calcCorrVal(), computeProperty2(), and MomAngMomCorrFunc().

◆ momenta_

std::vector<std::vector<Vector3d> > OpenMD::MomAngMomCorrFunc::momenta_
private

Definition at line 59 of file MomAngMomCorrFunc.hpp.

Referenced by calcCorrVal(), computeProperty1(), and MomAngMomCorrFunc().


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