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

#include <cOHz.hpp>

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

Public Member Functions

 COHZ (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int order, int nZbins, 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
 

Protected Member Functions

virtual void preCorrelate ()
 
virtual void postCorrelate ()
 

Protected Attributes

vector< vector< Vector3d > > histogram_
 
vector< vector< int > > counts_
 
int nZBins_
 
std::string outputFilename1_
 
std::string outputFilename2_
 
- 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, StuntDouble *sd1, StuntDouble *sd2)
 
virtual Vector3d calcCorrVals (int frame1, int frame2, StuntDouble *sd1, StuntDouble *sd2)
 
virtual void writeCorrelate ()
 
virtual void validateSelection (const SelectionManager &seleMan)
 
void setOutputName1 (const std::string &filename)
 
const std::string & getOutputFileName1 () const
 
void setOutputName2 (const std::string &filename)
 
const std::string & getOutputFileName2 () const
 

Private Attributes

int order_
 
DoublePolynomial legendre_
 

Detailed Description

Definition at line 52 of file cOHz.hpp.

Constructor & Destructor Documentation

◆ COHZ()

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

Member Function Documentation

◆ calcCorrVal()

virtual RealType OpenMD::COHZ::calcCorrVal ( int  frame1,
int  frame2,
StuntDouble sd1,
StuntDouble sd2 
)
inlineprivatevirtual

Implements OpenMD::ParticleTimeCorrFunc.

Definition at line 58 of file cOHz.hpp.

◆ calcCorrVals()

Vector3d OpenMD::COHZ::calcCorrVals ( int  frame1,
int  frame2,
StuntDouble sd1,
StuntDouble sd2 
)
privatevirtual

◆ correlateFrames()

◆ getOutputFileName1()

const std::string& OpenMD::COHZ::getOutputFileName1 ( ) const
inlineprivate

Definition at line 68 of file cOHz.hpp.

Referenced by writeCorrelate().

◆ getOutputFileName2()

const std::string& OpenMD::COHZ::getOutputFileName2 ( ) const
inlineprivate

Definition at line 75 of file cOHz.hpp.

Referenced by writeCorrelate().

◆ postCorrelate()

void OpenMD::COHZ::postCorrelate ( )
protectedvirtual

Reimplemented from OpenMD::TimeCorrFunc.

Definition at line 111 of file cOHz.cpp.

References counts_, histogram_, OpenMD::TimeCorrFunc::nTimeBins_, and nZBins_.

◆ preCorrelate()

void OpenMD::COHZ::preCorrelate ( )
protectedvirtual

Reimplemented from OpenMD::TimeCorrFunc.

Definition at line 121 of file cOHz.cpp.

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

◆ setOutputName1()

void OpenMD::COHZ::setOutputName1 ( const std::string &  filename)
inlineprivate

Definition at line 65 of file cOHz.hpp.

Referenced by COHZ().

◆ setOutputName2()

void OpenMD::COHZ::setOutputName2 ( const std::string &  filename)
inlineprivate

Definition at line 72 of file cOHz.hpp.

Referenced by COHZ().

◆ validateSelection()

◆ writeCorrelate()

Member Data Documentation

◆ counts_

vector<vector<int> > OpenMD::COHZ::counts_
protected

Definition at line 87 of file cOHz.hpp.

Referenced by COHZ(), correlateFrames(), postCorrelate(), and preCorrelate().

◆ histogram_

vector<vector<Vector3d> > OpenMD::COHZ::histogram_
protected

Definition at line 86 of file cOHz.hpp.

Referenced by COHZ(), correlateFrames(), postCorrelate(), preCorrelate(), and writeCorrelate().

◆ legendre_

DoublePolynomial OpenMD::COHZ::legendre_
private

Definition at line 81 of file cOHz.hpp.

Referenced by calcCorrVals(), and COHZ().

◆ nZBins_

int OpenMD::COHZ::nZBins_
protected

Definition at line 88 of file cOHz.hpp.

Referenced by COHZ(), correlateFrames(), postCorrelate(), and writeCorrelate().

◆ order_

int OpenMD::COHZ::order_
private

Definition at line 80 of file cOHz.hpp.

◆ outputFilename1_

std::string OpenMD::COHZ::outputFilename1_
protected

Definition at line 89 of file cOHz.hpp.

◆ outputFilename2_

std::string OpenMD::COHZ::outputFilename2_
protected

Definition at line 90 of file cOHz.hpp.


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