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

Public Member Functions

 ChargeOrientationCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, RealType dipoleX=0.0, RealType dipoleY=0.0, RealType dipoleZ=-1.0, const RealType cutOff=10.0, const int axis=2)
 
- Public Member Functions inherited from OpenMD::ObjectCCF< RealType >
 ObjectCCF (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::CrossCorrFunc< RealType >
 CrossCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2, int storageLayout)
 
 CrossCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::MultipassCorrFunc< RealType >
 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< RealType >
 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::ObjectCCF< RealType >
virtual void computeProperty1 (int)
 
virtual int computeProperty1 (int, Molecule *)
 
virtual int computeProperty1 (int, Bond *)
 
virtual void computeProperty2 (int)
 
virtual int computeProperty2 (int, Molecule *)
 
virtual int computeProperty2 (int, Bond *)
 
virtual RealType calcCorrVal (int, int)
 
- Protected Member Functions inherited from OpenMD::MultipassCorrFunc< RealType >
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 Member Functions inherited from OpenMD::TimeCorrFunc< RealType >
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< RealType >
int storageLayout_
 
RealType deltaTime_
 
unsigned int nTimeBins_
 
int nFrames_
 
std::vector< RealType > 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< RealType >
RealType deltaTime_
 
unsigned int nTimeBins_
 
int nFrames_
 
std::vector< RealType > 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 ChargeOrientationCorrFunc.hpp.

Constructor & Destructor Documentation

◆ ChargeOrientationCorrFunc()

OpenMD::ChargeOrientationCorrFunc::ChargeOrientationCorrFunc ( SimInfo * info,
const std::string & filename,
const std::string & sele1,
const std::string & sele2,
RealType dipoleX = 0.0,
RealType dipoleY = 0.0,
RealType dipoleZ = -1.0,
const RealType cutOff = 10.0,
const int axis = 2 )

Definition at line 53 of file ChargeOrientationCorrFunc.cpp.

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