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

#include <ForTorCorrFunc.hpp>

Inheritance diagram for OpenMD::ForTorCorrFunc:
OpenMD::CrossCorrFunc< Mat3x3d > OpenMD::MultipassCorrFunc< Mat3x3d > OpenMD::DynamicProperty

Public Member Functions

 ForTorCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::CrossCorrFunc< Mat3x3d >
 CrossCorrFunc (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 int computeProperty2 (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 > > forces_
 
std::vector< std::vector< Vector3d > > torques_
 
Vector3d sumForces_
 
Vector3d sumTorques_
 
int forcesCount_
 
int torquesCount_
 
Vector3d propertyTemp
 

Additional Inherited Members

- 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 ForTorCorrFunc.hpp.

Constructor & Destructor Documentation

◆ ForTorCorrFunc()

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

Member Function Documentation

◆ calcCorrVal()

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

Implements OpenMD::MultipassCorrFunc< Mat3x3d >.

Definition at line 109 of file ForTorCorrFunc.cpp.

References forces_, OpenMD::outProduct(), and torques_.

◆ computeProperty1()

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

◆ computeProperty2()

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

◆ postCorrelate()

◆ validateSelection()

Member Data Documentation

◆ forces_

std::vector<std::vector<Vector3d> > OpenMD::ForTorCorrFunc::forces_
private

Definition at line 61 of file ForTorCorrFunc.hpp.

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

◆ forcesCount_

int OpenMD::ForTorCorrFunc::forcesCount_
private

Definition at line 67 of file ForTorCorrFunc.hpp.

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

◆ propertyTemp

Vector3d OpenMD::ForTorCorrFunc::propertyTemp
private

Definition at line 69 of file ForTorCorrFunc.hpp.

Referenced by computeProperty1(), computeProperty2(), and ForTorCorrFunc().

◆ sumForces_

Vector3d OpenMD::ForTorCorrFunc::sumForces_
private

Definition at line 64 of file ForTorCorrFunc.hpp.

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

◆ sumTorques_

Vector3d OpenMD::ForTorCorrFunc::sumTorques_
private

Definition at line 65 of file ForTorCorrFunc.hpp.

Referenced by computeProperty2(), ForTorCorrFunc(), and postCorrelate().

◆ torques_

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

Definition at line 62 of file ForTorCorrFunc.hpp.

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

◆ torquesCount_

int OpenMD::ForTorCorrFunc::torquesCount_
private

Definition at line 67 of file ForTorCorrFunc.hpp.

Referenced by computeProperty2(), ForTorCorrFunc(), and postCorrelate().


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