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

#include <TorqueAutoCorrFunc.hpp>

Inheritance diagram for OpenMD::TorqueAutoCorrFunc:
OpenMD::AutoCorrFunc< Mat3x3d > OpenMD::MultipassCorrFunc< Mat3x3d > OpenMD::DynamicProperty

Public Member Functions

 TorqueAutoCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::AutoCorrFunc< Mat3x3d >
 AutoCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)
 
- Public Member Functions inherited from OpenMD::MultipassCorrFunc< Mat3x3d >
 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 validateSelection (SelectionManager &seleMan)
 
virtual int computeProperty1 (int frame, StuntDouble *sd)
 
virtual Mat3x3d calcCorrVal (int frame1, int frame2, int id1, int id2)
 
virtual void postCorrelate ()
 

Private Attributes

std::vector< std::vector< Vector3d > > torques_
 
Vector3d sumTorques_
 
int torquesCount_
 
Vector3d propertyTemp
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::AutoCorrFunc< Mat3x3d >
virtual int computeProperty2 (int frame, StuntDouble *sd)
 
- Protected Member Functions inherited from OpenMD::MultipassCorrFunc< Mat3x3d >
virtual void preCorrelate ()
 
virtual void correlation ()
 
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< Mat3x3d >
int storageLayout_
 
RealType deltaTime_
 
int nTimeBins_
 
int nFrames_
 
std::vector< Mat3x3dhistogram_
 
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 49 of file TorqueAutoCorrFunc.hpp.

Constructor & Destructor Documentation

◆ TorqueAutoCorrFunc()

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

Member Function Documentation

◆ calcCorrVal()

Mat3x3d OpenMD::TorqueAutoCorrFunc::calcCorrVal ( int  frame1,
int  frame2,
int  id1,
int  id2 
)
privatevirtual

Implements OpenMD::MultipassCorrFunc< Mat3x3d >.

Definition at line 94 of file TorqueAutoCorrFunc.cpp.

References OpenMD::outProduct(), and torques_.

◆ computeProperty1()

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

◆ postCorrelate()

◆ validateSelection()

Member Data Documentation

◆ propertyTemp

Vector3d OpenMD::TorqueAutoCorrFunc::propertyTemp
private

Definition at line 63 of file TorqueAutoCorrFunc.hpp.

Referenced by computeProperty1().

◆ sumTorques_

Vector3d OpenMD::TorqueAutoCorrFunc::sumTorques_
private

Definition at line 61 of file TorqueAutoCorrFunc.hpp.

Referenced by computeProperty1(), postCorrelate(), and TorqueAutoCorrFunc().

◆ torques_

std::vector<std::vector<Vector3d> > OpenMD::TorqueAutoCorrFunc::torques_
private

Definition at line 60 of file TorqueAutoCorrFunc.hpp.

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

◆ torquesCount_

int OpenMD::TorqueAutoCorrFunc::torquesCount_
private

Definition at line 62 of file TorqueAutoCorrFunc.hpp.

Referenced by computeProperty1(), postCorrelate(), and TorqueAutoCorrFunc().


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