OpenMD 3.1
Molecular Dynamics in the Open
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OpenMD::ParticleTimeCorrFunc Class Referenceabstract
+ Inheritance diagram for OpenMD::ParticleTimeCorrFunc:

Public Member Functions

 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< 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
 

Additional Inherited Members

- 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 ()
 
virtual void computeProperty1 (int frame)=0
 
virtual void computeProperty2 (int frame)=0
 
virtual T calcCorrVal (int frame1, int frame2)=0
 
virtual int computeProperty1 (int frame, Molecule *mol)=0
 
virtual int computeProperty2 (int frame, Molecule *mol)=0
 
virtual int computeProperty1 (int frame, StuntDouble *sd)=0
 
virtual int computeProperty2 (int frame, StuntDouble *sd)=0
 
virtual int computeProperty1 (int frame, Bond *b)=0
 
virtual int computeProperty2 (int frame, Bond *b)=0
 
virtual T calcCorrVal (int frame1, int frame2, int id1, int id2)=0
 
void writeCorrelate ()
 
void writeCorrelate ()
 
- 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_
 
SimInfoinfo_ {nullptr}
 
DumpReaderreader_
 
std::string dumpFilename_
 
SelectionManager seleMan1_
 
SelectionManager seleMan2_
 
SnapshotcurrentSnapshot_
 
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 49 of file ParticleTimeCorrFunc.hpp.

Constructor & Destructor Documentation

◆ ParticleTimeCorrFunc()

OpenMD::ParticleTimeCorrFunc::ParticleTimeCorrFunc ( SimInfo * info,
const std::string & filename,
const std::string & sele1,
const std::string & sele2,
int storageLayout,
long long int memSize )

Definition at line 47 of file ParticleTimeCorrFunc.cpp.


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