OpenMD 3.0
Molecular Dynamics in the Open
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Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
OpenMD::LegendreCorrFunc Class Reference
+ Inheritance diagram for OpenMD::LegendreCorrFunc:

Public Member Functions

 LegendreCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int order)
 
- Public Member Functions inherited from OpenMD::ObjectACF< Vector3d >
 ObjectACF (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::AutoCorrFunc< T >
 AutoCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::TimeCorrFunc< T >
 TimeCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
virtual void doCorrelate ()
 
const std::string & getCorrFuncType () const
 
void setCorrFuncType (const std::string &type)
 
void setParameterString (const std::string &params)
 
void setLabelString (const std::string &label)
 
- Public Member Functions inherited from OpenMD::DynamicProperty
void setOutputName (const std::string &filename)
 
const std::string & getOutputFileName () const
 

Protected Member Functions

virtual int computeProperty1 (int frame, StuntDouble *sd)
 
virtual Vector3d calcCorrVal (int frame1, int frame2, int id1, int id2)
 
virtual void validateSelection (SelectionManager &seleMan)
 
- Protected Member Functions inherited from OpenMD::ObjectACF< Vector3d >
virtual void computeProperty1 (int)
 
virtual int computeProperty1 (int, Molecule *)
 
virtual int computeProperty1 (int, Bond *)
 
virtual Vector3d calcCorrVal (int, int)
 
virtual void computeProperty2 (int)
 
virtual int computeProperty2 (int, Molecule *)
 
virtual int computeProperty2 (int, StuntDouble *)
 
virtual int computeProperty2 (int, Bond *)
 
- Protected Member Functions inherited from OpenMD::TimeCorrFunc< T >
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

int order_
 
DoublePolynomial legendre_
 
std::vector< std::vector< RotMat3x3d > > rotMats_
 
- Protected Attributes inherited from OpenMD::TimeCorrFunc< T >
RealType deltaTime_
 
unsigned int nTimeBins_
 
int nFrames_
 
std::vector< T > histogram_
 
std::vector< int > count_
 
std::vector< RealType > times_
 
SimInfo * info_ {nullptr}
 
DumpReader * reader_
 
std::string dumpFilename_
 
SelectionManager seleMan1_
 
SelectionManager seleMan2_
 
Snapshot * currentSnapshot_
 
std::string selectionScript1_
 
std::string selectionScript2_
 
SelectionEvaluator evaluator1_
 
SelectionEvaluator evaluator2_
 
bool uniqueSelections_
 
bool autoCorrFunc_
 
bool doSystemProperties_
 
bool doMolecularProperties_
 
bool doObjectProperties_
 
bool doAtomicProperties_
 
bool doBondProperties_
 
std::string corrFuncType_
 
std::string paramString_
 
std::string labelString_
 
std::vector< std::vector< int > > sele1ToIndex_
 
std::vector< std::vector< int > > sele2ToIndex_
 
ProgressBarPtr progressBar_
 
- Protected Attributes inherited from OpenMD::DynamicProperty
std::string outputFilename_
 

Detailed Description

Definition at line 54 of file LegendreCorrFunc.hpp.

Constructor & Destructor Documentation

◆ LegendreCorrFunc()

OpenMD::LegendreCorrFunc::LegendreCorrFunc ( SimInfo * info,
const std::string & filename,
const std::string & sele1,
const std::string & sele2,
int order )

Definition at line 54 of file LegendreCorrFunc.cpp.

Member Function Documentation

◆ calcCorrVal()

Vector3d OpenMD::LegendreCorrFunc::calcCorrVal ( int frame1,
int frame2,
int id1,
int id2 )
protectedvirtual

Implements OpenMD::ObjectACF< Vector3d >.

Definition at line 80 of file LegendreCorrFunc.cpp.

◆ computeProperty1()

int OpenMD::LegendreCorrFunc::computeProperty1 ( int frame,
StuntDouble * sd )
protectedvirtual

Implements OpenMD::ObjectACF< Vector3d >.

Definition at line 75 of file LegendreCorrFunc.cpp.

◆ validateSelection()

void OpenMD::LegendreCorrFunc::validateSelection ( SelectionManager & seleMan)
protectedvirtual

Reimplemented from OpenMD::TimeCorrFunc< T >.

Definition at line 106 of file LegendreCorrFunc.cpp.

Member Data Documentation

◆ legendre_

DoublePolynomial OpenMD::LegendreCorrFunc::legendre_
protected

Definition at line 66 of file LegendreCorrFunc.hpp.

◆ order_

int OpenMD::LegendreCorrFunc::order_
protected

Definition at line 65 of file LegendreCorrFunc.hpp.

◆ rotMats_

std::vector<std::vector<RotMat3x3d> > OpenMD::LegendreCorrFunc::rotMats_
protected

Definition at line 67 of file LegendreCorrFunc.hpp.

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