OpenMD 3.1
Molecular Dynamics in the Open
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Public Member Functions | List of all members
OpenMD::MeanDisplacement Class Reference
+ Inheritance diagram for OpenMD::MeanDisplacement:

Public Member Functions

 MeanDisplacement (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- 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< Vector3d >
 AutoCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)
 
 AutoCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::MultipassCorrFunc< Vector3d >
 MultipassCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)
 
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
 
- Public Member Functions inherited from OpenMD::TimeCorrFunc< Vector3d >
 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)
 

Additional Inherited Members

- 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::MultipassCorrFunc< Vector3d >
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 ()
 
- Protected Member Functions inherited from OpenMD::TimeCorrFunc< Vector3d >
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 ()
 
- Protected Attributes inherited from OpenMD::MultipassCorrFunc< Vector3d >
int storageLayout_
 
RealType deltaTime_
 
unsigned int nTimeBins_
 
int nFrames_
 
std::vector< Vector3d > histogram_
 
std::vector< int > count_
 
std::vector< RealType > times_
 
bool uniqueSelections_
 
SimInfo * info_
 
DumpReader * reader_
 
std::string dumpFilename_
 
SelectionManager seleMan1_
 
SelectionManager seleMan2_
 
Snapshot * currentSnapshot_
 
std::string selectionScript1_
 
std::string selectionScript2_
 
SelectionEvaluator evaluator1_
 
SelectionEvaluator evaluator2_
 
bool autoCorrFunc_
 
std::string corrFuncType_
 
std::string paramString_
 
std::string labelString_
 
std::vector< std::vector< int > > sele1ToIndex_
 
std::vector< std::vector< int > > sele2ToIndex_
 
ProgressBar * progressBar_
 
- Protected Attributes inherited from OpenMD::DynamicProperty
std::string outputFilename_
 
- Protected Attributes inherited from OpenMD::TimeCorrFunc< Vector3d >
RealType deltaTime_
 
unsigned int nTimeBins_
 
int nFrames_
 
std::vector< Vector3d > histogram_
 
std::vector< int > count_
 
std::vector< RealType > times_
 
SimInfo * info_
 
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_
 

Detailed Description

Definition at line 52 of file MeanDisplacement.hpp.

Constructor & Destructor Documentation

◆ MeanDisplacement()

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

Definition at line 52 of file MeanDisplacement.cpp.

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