OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::Field< T > Class Template Referenceabstract

#include <Field.hpp>

Inheritance diagram for OpenMD::Field< T >:
OpenMD::StaticAnalyser

Public Member Functions

 Field (SimInfo *info, const std::string &filename, const std::string &sele, RealType voxelSize)
 
 ~Field ()
 
virtual void process ()
 
virtual void processFrame (int frame)
 
virtual void postProcess ()
 
virtual T getValue (StuntDouble *sd)=0
 
virtual void writeField ()
 
virtual std::string writeValue (T v)
 
virtual void writeVisualizationScript ()
 
template<>
std::string writeValue (RealType v)
 
template<>
std::string writeValue (Vector3d v)
 
- Public Member Functions inherited from OpenMD::StaticAnalyser
 StaticAnalyser (SimInfo *info, const std::string &filename, unsigned int nbins)
 
virtual ~StaticAnalyser ()
 
void setOutputName (const std::string &filename)
 
const std::string & getOutputFileName () const
 
void setStep (int step)
 
int getStep ()
 
const std::string & getAnalysisType () const
 
void setAnalysisType (const std::string &type)
 
void setParameterString (const std::string &params)
 

Protected Member Functions

RealType getDensity (RealType dist, RealType sigma, RealType rcut)
 
- Protected Member Functions inherited from OpenMD::StaticAnalyser
virtual void writeOutput ()
 
virtual void writeData (ostream &os, OutputData *dat, unsigned int bin)
 
virtual void writeErrorBars (ostream &os, OutputData *dat, unsigned int bin)
 
OutputDatabeginOutputData (vector< OutputData *>::iterator &i)
 
OutputDatanextOutputData (vector< OutputData *>::iterator &i)
 

Protected Attributes

Snapshotsnap_
 
int nProcessed_
 
string selectionScript_
 
SelectionManager seleMan_
 
SelectionEvaluator evaluator_
 
bool usePeriodicBoundaryConditions_
 
RealType rcut_
 
RealType reffective_
 
RealType voxelSize_
 
Vector3i nBins_
 
std::vector< std::vector< std::vector< RealType > > > dens_
 
std::vector< std::vector< std::vector< T > > > field_
 
- Protected Attributes inherited from OpenMD::StaticAnalyser
SimInfoinfo_
 
std::string dumpFilename_
 
std::string outputFilename_
 
int step_
 
std::string analysisType_
 
std::string paramString_
 
unsigned int nBins_
 
OutputDatacounts_
 
vector< OutputData * > data_
 

Detailed Description

template<class T>
class OpenMD::Field< T >

Definition at line 56 of file Field.hpp.

Constructor & Destructor Documentation

◆ Field()

template<class T >
OpenMD::Field< T >::Field ( SimInfo info,
const std::string &  filename,
const std::string &  sele,
RealType  voxelSize 
)

Definition at line 65 of file Field.cpp.

◆ ~Field()

template<class T >
OpenMD::Field< T >::~Field ( )

Definition at line 144 of file Field.cpp.

Member Function Documentation

◆ getDensity()

template<class T >
RealType OpenMD::Field< T >::getDensity ( RealType  dist,
RealType  sigma,
RealType  rcut 
)
protected

Definition at line 283 of file Field.cpp.

◆ getValue()

template<class T>
virtual T OpenMD::Field< T >::getValue ( StuntDouble sd)
pure virtual

◆ postProcess()

template<class T >
void OpenMD::Field< T >::postProcess ( )
virtual

Definition at line 296 of file Field.cpp.

◆ process()

template<class T >
void OpenMD::Field< T >::process ( )
virtual

Implements OpenMD::StaticAnalyser.

Definition at line 148 of file Field.cpp.

◆ processFrame()

template<class T >
void OpenMD::Field< T >::processFrame ( int  frame)
virtual

Definition at line 165 of file Field.cpp.

◆ writeField()

template<class T >
void OpenMD::Field< T >::writeField ( )
virtual

Definition at line 309 of file Field.cpp.

◆ writeValue() [1/3]

template<class T>
virtual std::string OpenMD::Field< T >::writeValue ( v)
virtual

◆ writeValue() [2/3]

template<>
std::string OpenMD::Field< RealType >::writeValue ( RealType  v)

Definition at line 397 of file Field.cpp.

◆ writeValue() [3/3]

template<>
std::string OpenMD::Field< Vector3d >::writeValue ( Vector3d  v)

Definition at line 410 of file Field.cpp.

◆ writeVisualizationScript()

template<class T >
void OpenMD::Field< T >::writeVisualizationScript ( )
virtual

Definition at line 350 of file Field.cpp.

Member Data Documentation

◆ dens_

template<class T>
std::vector<std::vector<std::vector<RealType> > > OpenMD::Field< T >::dens_
protected

Definition at line 87 of file Field.hpp.

◆ evaluator_

template<class T>
SelectionEvaluator OpenMD::Field< T >::evaluator_
protected

Definition at line 79 of file Field.hpp.

◆ field_

template<class T>
std::vector<std::vector<std::vector<T > > > OpenMD::Field< T >::field_
protected

Definition at line 88 of file Field.hpp.

◆ nBins_

template<class T>
Vector3i OpenMD::Field< T >::nBins_
protected

Definition at line 85 of file Field.hpp.

◆ nProcessed_

template<class T>
int OpenMD::Field< T >::nProcessed_
protected

Definition at line 76 of file Field.hpp.

◆ rcut_

template<class T>
RealType OpenMD::Field< T >::rcut_
protected

Definition at line 81 of file Field.hpp.

◆ reffective_

template<class T>
RealType OpenMD::Field< T >::reffective_
protected

Definition at line 82 of file Field.hpp.

◆ selectionScript_

template<class T>
string OpenMD::Field< T >::selectionScript_
protected

Definition at line 77 of file Field.hpp.

◆ seleMan_

template<class T>
SelectionManager OpenMD::Field< T >::seleMan_
protected

Definition at line 78 of file Field.hpp.

◆ snap_

template<class T>
Snapshot* OpenMD::Field< T >::snap_
protected

Definition at line 75 of file Field.hpp.

◆ usePeriodicBoundaryConditions_

template<class T>
bool OpenMD::Field< T >::usePeriodicBoundaryConditions_
protected

Definition at line 80 of file Field.hpp.

◆ voxelSize_

template<class T>
RealType OpenMD::Field< T >::voxelSize_
protected

Definition at line 84 of file Field.hpp.


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