OpenMD 3.0
Molecular Dynamics in the Open
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Public Member Functions | Protected Member Functions | List of all members
OpenMD::MoleculeCCF< T > Class Template Referenceabstract
+ Inheritance diagram for OpenMD::MoleculeCCF< T >:

Public Member Functions

 MoleculeCCF (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::CrossCorrFunc< T >
 CrossCorrFunc (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, Molecule *mol)=0
 
virtual int computeProperty2 (int frame, Molecule *mol)=0
 
virtual T calcCorrVal (int frame1, int frame2, int id1, int id2)=0
 
virtual void computeProperty1 (int)
 
virtual int computeProperty1 (int, StuntDouble *)
 
virtual int computeProperty1 (int, Bond *)
 
virtual void computeProperty2 (int)
 
virtual int computeProperty2 (int, StuntDouble *)
 
virtual int computeProperty2 (int, Bond *)
 
virtual T calcCorrVal (int, int)
 
- Protected Member Functions inherited from OpenMD::TimeCorrFunc< T >
virtual void preCorrelate ()
 
virtual void correlation ()
 
virtual void postCorrelate ()
 
virtual void computeFrame (int frame)
 
virtual void validateSelection (SelectionManager &seleMan)
 
virtual void correlateFrames (int frame1, int frame2, int timeBin)
 
virtual void writeCorrelate ()
 
void writeCorrelate ()
 
void writeCorrelate ()
 

Additional Inherited Members

- 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

template<typename T>
class OpenMD::MoleculeCCF< T >

Definition at line 295 of file TimeCorrFunc.hpp.

Constructor & Destructor Documentation

◆ MoleculeCCF()

template<typename T >
OpenMD::MoleculeCCF< T >::MoleculeCCF ( SimInfo * info,
const std::string & filename,
const std::string & sele1,
const std::string & sele2 )

Definition at line 576 of file TimeCorrFunc.cpp.

Member Function Documentation

◆ calcCorrVal() [1/2]

template<typename T >
virtual T OpenMD::MoleculeCCF< T >::calcCorrVal ( int frame1,
int frame2,
int id1,
int id2 )
protectedpure virtual

Implements OpenMD::TimeCorrFunc< T >.

◆ calcCorrVal() [2/2]

template<typename T >
virtual T OpenMD::MoleculeCCF< T >::calcCorrVal ( int ,
int  )
inlineprotectedvirtual

Implements OpenMD::TimeCorrFunc< T >.

Definition at line 313 of file TimeCorrFunc.hpp.

◆ computeProperty1() [1/4]

template<typename T >
virtual int OpenMD::MoleculeCCF< T >::computeProperty1 ( int frame,
Molecule * mol )
protectedpure virtual

Implements OpenMD::CrossCorrFunc< T >.

◆ computeProperty1() [2/4]

template<typename T >
virtual void OpenMD::MoleculeCCF< T >::computeProperty1 ( int )
inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 305 of file TimeCorrFunc.hpp.

◆ computeProperty1() [3/4]

template<typename T >
virtual int OpenMD::MoleculeCCF< T >::computeProperty1 ( int ,
Bond *  )
inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 307 of file TimeCorrFunc.hpp.

◆ computeProperty1() [4/4]

template<typename T >
virtual int OpenMD::MoleculeCCF< T >::computeProperty1 ( int ,
StuntDouble *  )
inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 306 of file TimeCorrFunc.hpp.

◆ computeProperty2() [1/4]

template<typename T >
virtual int OpenMD::MoleculeCCF< T >::computeProperty2 ( int frame,
Molecule * mol )
protectedpure virtual

Implements OpenMD::CrossCorrFunc< T >.

◆ computeProperty2() [2/4]

template<typename T >
virtual void OpenMD::MoleculeCCF< T >::computeProperty2 ( int )
inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 309 of file TimeCorrFunc.hpp.

◆ computeProperty2() [3/4]

template<typename T >
virtual int OpenMD::MoleculeCCF< T >::computeProperty2 ( int ,
Bond *  )
inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 311 of file TimeCorrFunc.hpp.

◆ computeProperty2() [4/4]

template<typename T >
virtual int OpenMD::MoleculeCCF< T >::computeProperty2 ( int ,
StuntDouble *  )
inlineprotectedvirtual

Implements OpenMD::CrossCorrFunc< T >.

Definition at line 310 of file TimeCorrFunc.hpp.

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