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::OnsagerCorrFunc Class Reference
+ Inheritance diagram for OpenMD::OnsagerCorrFunc:

Public Member Functions

 OnsagerCorrFunc (SimInfo *info, const std::string &filename, const std::string &sele1, const std::string &sele2)
 
- Public Member Functions inherited from OpenMD::SystemCCF< Vector3d >
 SystemCCF (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 void computeProperty1 (int frame1)
 
virtual void computeProperty2 (int frame1)
 
Vector3d calcCorrVal (int frame1, int frame2)
 
- Protected Member Functions inherited from OpenMD::SystemCCF< Vector3d >
virtual int computeProperty1 (int, Molecule *)
 
virtual int computeProperty1 (int, StuntDouble *)
 
virtual int computeProperty1 (int, Bond *)
 
virtual int computeProperty2 (int, Molecule *)
 
virtual int computeProperty2 (int, StuntDouble *)
 
virtual int computeProperty2 (int, Bond *)
 
Vector3d calcCorrVal (int, int, 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 ()
 

Protected Attributes

std::vector< Vector3d > R1_
 
std::vector< Vector3d > R2_
 
- 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 57 of file OnsagerCorrFunc.hpp.

Constructor & Destructor Documentation

◆ OnsagerCorrFunc()

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

Definition at line 62 of file OnsagerCorrFunc.cpp.

Member Function Documentation

◆ calcCorrVal()

Vector3d OpenMD::OnsagerCorrFunc::calcCorrVal ( int frame1,
int frame2 )
protectedvirtual

Implements OpenMD::SystemCCF< Vector3d >.

Definition at line 94 of file OnsagerCorrFunc.cpp.

◆ computeProperty1()

void OpenMD::OnsagerCorrFunc::computeProperty1 ( int frame1)
protectedvirtual

Implements OpenMD::SystemCCF< Vector3d >.

Definition at line 74 of file OnsagerCorrFunc.cpp.

◆ computeProperty2()

void OpenMD::OnsagerCorrFunc::computeProperty2 ( int frame1)
protectedvirtual

Implements OpenMD::SystemCCF< Vector3d >.

Definition at line 84 of file OnsagerCorrFunc.cpp.

Member Data Documentation

◆ R1_

std::vector<Vector3d> OpenMD::OnsagerCorrFunc::R1_
protected

Definition at line 67 of file OnsagerCorrFunc.hpp.

◆ R2_

std::vector<Vector3d> OpenMD::OnsagerCorrFunc::R2_
protected

Definition at line 67 of file OnsagerCorrFunc.hpp.

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