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

#include <RCorrFunc.hpp>

Inheritance diagram for OpenMD::RCorrFuncZ:
OpenMD::AutoCorrFunc< RealType > OpenMD::MultipassCorrFunc< RealType > OpenMD::DynamicProperty

Public Member Functions

 RCorrFuncZ (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int nZbins)
 
- Public Member Functions inherited from OpenMD::AutoCorrFunc< RealType >
 AutoCorrFunc (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 void computeFrame (int frame)
 
virtual int computeProperty1 (int frame, StuntDouble *sd)
 
virtual void correlateFrames (int frame1, int frame2, int timeBin)
 
virtual RealType calcCorrVal (int frame1, int frame2, int id1, int id2, int timeBin)
 
virtual RealType calcCorrVal (int frame1, int frame2, int id1, int id2)
 
virtual void postCorrelate ()
 
virtual void writeCorrelate ()
 

Private Attributes

std::vector< std::vector< Vector3d > > positions_
 
std::vector< std::vector< int > > zBins_
 
std::vector< std::vector< RealType > > histograms_
 
std::vector< std::vector< int > > counts_
 
Mat3x3d hmat_
 
RealType halfBoxZ_
 
int nZBins_
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::AutoCorrFunc< RealType >
virtual int computeProperty2 (int frame, StuntDouble *sd)
 
- Protected Member Functions inherited from OpenMD::MultipassCorrFunc< RealType >
virtual void preCorrelate ()
 
virtual void correlation ()
 
virtual void validateSelection (SelectionManager &seleMan)
 
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 58 of file RCorrFunc.hpp.

Constructor & Destructor Documentation

◆ RCorrFuncZ()

Member Function Documentation

◆ calcCorrVal() [1/2]

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

◆ calcCorrVal() [2/2]

virtual RealType OpenMD::RCorrFuncZ::calcCorrVal ( int  frame1,
int  frame2,
int  id1,
int  id2 
)
inlineprivatevirtual

◆ computeFrame()

◆ computeProperty1()

◆ correlateFrames()

void OpenMD::RCorrFuncZ::correlateFrames ( int  frame1,
int  frame2,
int  timeBin 
)
privatevirtual

◆ postCorrelate()

void OpenMD::RCorrFuncZ::postCorrelate ( )
privatevirtual

◆ writeCorrelate()

Member Data Documentation

◆ counts_

std::vector<std::vector<int> > OpenMD::RCorrFuncZ::counts_
private

Definition at line 74 of file RCorrFunc.hpp.

Referenced by RCorrFuncZ().

◆ halfBoxZ_

RealType OpenMD::RCorrFuncZ::halfBoxZ_
private

Definition at line 76 of file RCorrFunc.hpp.

◆ histograms_

std::vector<std::vector<RealType> > OpenMD::RCorrFuncZ::histograms_
private

Definition at line 73 of file RCorrFunc.hpp.

Referenced by RCorrFuncZ().

◆ hmat_

Mat3x3d OpenMD::RCorrFuncZ::hmat_
private

Definition at line 75 of file RCorrFunc.hpp.

◆ nZBins_

int OpenMD::RCorrFuncZ::nZBins_
private

Definition at line 77 of file RCorrFunc.hpp.

Referenced by RCorrFuncZ().

◆ positions_

std::vector<std::vector<Vector3d> > OpenMD::RCorrFuncZ::positions_
private

Definition at line 71 of file RCorrFunc.hpp.

Referenced by RCorrFuncZ().

◆ zBins_

std::vector<std::vector<int> > OpenMD::RCorrFuncZ::zBins_
private

Definition at line 72 of file RCorrFunc.hpp.

Referenced by RCorrFuncZ().


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