ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.
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ProtoMol::NonbondedFullSystemForce< TOneAtomPair > Class Template Reference

#include <NonbondedFullSystemForce.h>

Inheritance diagram for ProtoMol::NonbondedFullSystemForce< TOneAtomPair >:

ProtoMol::SystemForce ProtoMol::NonbondedFullSystemForceBase ProtoMol::Force ProtoMol::Makeable List of all members.

Public Member Functions

 NonbondedFullSystemForce ()
 NonbondedFullSystemForce (Real cutoff, TOneAtomPair oneAtomPair, unsigned int blockSize=defaultBlockSize)
virtual ~NonbondedFullSystemForce ()
virtual void evaluate (const GenericTopology *to, const Vector3DBlock *pos, Vector3DBlock *f, ScalarStructure *e)
virtual void parallelEvaluate (const GenericTopology *topo, const Vector3DBlock *pos, Vector3DBlock *f, ScalarStructure *e)
virtual std::string getKeyword () const
virtual unsigned int numberOfBlocks (const GenericTopology *, const Vector3DBlock *)
virtual void getParameters (std::vector< Parameter > &parameters) const
virtual unsigned int getParameterSize () const
virtual std::string getIdNoAlias () const
virtual void uncache ()

Private Types

typedef SemiGenericTopology<
typename TOneAtomPair::BoundaryConditions > 		RealTopologyType

Private Member Functions

void doEvaluate (const GenericTopology *, const Vector3DBlock *, Vector3DBlock *, ScalarStructure *, int i0, int i1, int j0, int j1)
virtual Force * doMake (std::string &errMsg, std::vector< Value > values) const

Private Attributes

Real myCutoff
TOneAtomPair myOneAtomPair
unsigned int myBlockSize
bool myCached
std::vector< PairUInt > myFromRange
std::vector< PairUInt > myToRange
std::vector< Vector3D > myLattice

template<class TOneAtomPair>
class ProtoMol::NonbondedFullSystemForce< TOneAtomPair >

Member Typedef Documentation

template<class TOneAtomPair>
typedef SemiGenericTopology<typename TOneAtomPair::BoundaryConditions> ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::RealTopologyType [private]
 

Constructor & Destructor Documentation

template<class TOneAtomPair>
ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::NonbondedFullSystemForce (   )  [inline]
 

template<class TOneAtomPair>
ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::NonbondedFullSystemForce (  Real  cutoff,
TOneAtomPair  oneAtomPair,
unsigned int  blockSize = defaultBlockSize
)  [inline]
 

template<class TOneAtomPair>
virtual ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::~NonbondedFullSystemForce (   )  [inline, virtual]
 

Member Function Documentation

template<class TOneAtomPair>
void ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::doEvaluate (  const GenericTopology *  ,
const Vector3DBlock *  ,
Vector3DBlock *  ,
ScalarStructure *  ,
int  i0,
int  i1,
int  j0,
int  j1
)  [private]
 

template<class TOneAtomPair>
Force * ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::doMake (  std::string &  errMsg,
std::vector< Value >  values
)  const [private, virtual]
 

Implements ProtoMol::Force.

template<class TOneAtomPair>
virtual void ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::evaluate (  const GenericTopology *  to,
const Vector3DBlock *  pos,
Vector3DBlock *  f,
ScalarStructure *  e
)  [inline, virtual]
 

Implements ProtoMol::SystemForce.

template<class TOneAtomPair>
virtual std::string ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::getIdNoAlias (   )  const [inline, virtual]
 

Implements ProtoMol::Makeable.

template<class TOneAtomPair>
virtual std::string ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::getKeyword (   )  const [inline, virtual]
 

Implements ProtoMol::Force.

template<class TOneAtomPair>
void ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::getParameters (  std::vector< Parameter > &  parameters  )  const [virtual]
 

retrieve all parameters

Implements ProtoMol::Makeable.

template<class TOneAtomPair>
virtual unsigned int ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::getParameterSize (   )  const [inline, virtual]
 

number of parameters

Implements ProtoMol::Makeable.

template<class TOneAtomPair>
virtual unsigned int ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::numberOfBlocks (  const GenericTopology *  ,
const Vector3DBlock * 
)  [inline, virtual]
 

Reimplemented from ProtoMol::Force.

template<class TOneAtomPair>
virtual void ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::parallelEvaluate (  const GenericTopology *  topo,
const Vector3DBlock *  pos,
Vector3DBlock *  f,
ScalarStructure *  e
)  [inline, virtual]
 

Reimplemented from ProtoMol::SystemForce.

template<class TOneAtomPair>
virtual void ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::uncache (   )  [inline, virtual]
 

Reimplemented from ProtoMol::Force.

Member Data Documentation

template<class TOneAtomPair>
unsigned int ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::myBlockSize [private]
 

template<class TOneAtomPair>
bool ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::myCached [private]
 

template<class TOneAtomPair>
Real ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::myCutoff [private]
 

template<class TOneAtomPair>
std::vector<PairUInt> ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::myFromRange [private]
 

template<class TOneAtomPair>
std::vector<Vector3D> ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::myLattice [private]
 

template<class TOneAtomPair>
TOneAtomPair ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::myOneAtomPair [private]
 

template<class TOneAtomPair>
std::vector<PairUInt> ProtoMol::NonbondedFullSystemForce< TOneAtomPair >::myToRange [private]
 

The documentation for this class was generated from the following file: Last update: . GNU GENERAL PUBLIC LICENSE, copyrighted by the University of Notre Dame and the University of Bergen, Norway.