ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.
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ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint > Class Template Reference

#include <iSGOneAtomPair.h>

List of all members.

Public Types

typedef TBoundaryConditions BoundaryConditions

Public Member Functions

 iSGOneAtomPair ()
 iSGOneAtomPair (TNonbondedForce nF, TSwitchingFunction sF)
void initialize (const SemiGenericTopology< TBoundaryConditions > *topo, const Vector3DBlock *pos, Vector3DBlock *f, ScalarStructure *e)
void doOneAtomPair (const int i, const int j)
void getParameters (std::vector< Parameter > &parameters) const

Static Public Member Functions

unsigned int getParameterSize ()
iSGOneAtomPair make (std::string &errMsg, std::vector< Value > values)
std::string getId ()

Private Attributes

const SemiGenericTopology<
TBoundaryConditions > * 		realTopo
const Vector3DBlock * positions
Vector3DBlock * forces
ScalarStructure * energies
TSwitchingFunction switchingFunction
TNonbondedForce nonbondedForceFunction
Real mySquaredCutoff

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
class ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >

Member Typedef Documentation

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
typedef TBoundaryConditions ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::BoundaryConditions
 

Constructor & Destructor Documentation

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::iSGOneAtomPair (   )  [inline]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::iSGOneAtomPair (  TNonbondedForce  nF,
TSwitchingFunction  sF
)  [inline]
 

Member Function Documentation

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint>
void ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::doOneAtomPair (  const int  i,
const int  j
)  [inline]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
std::string ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::getId (   )  [inline, static]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
void ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::getParameters (  std::vector< Parameter > &  parameters  )  const [inline]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
unsigned int ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::getParameterSize (   )  [inline, static]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
void ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::initialize (  const SemiGenericTopology< TBoundaryConditions > *  topo,
const Vector3DBlock *  pos,
Vector3DBlock *  f,
ScalarStructure *  e
)  [inline]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
iSGOneAtomPair ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::make (  std::string &  errMsg,
std::vector< Value >  values
)  [inline, static]
 

Member Data Documentation

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
ScalarStructure* ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::energies [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
Vector3DBlock* ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::forces [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
Real ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::mySquaredCutoff [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
TNonbondedForce ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::nonbondedForceFunction [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
const Vector3DBlock* ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::positions [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
const SemiGenericTopology<TBoundaryConditions>* ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::realTopo [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce, class TConstraint = NoConstraint>
TSwitchingFunction ProtoMol::iSGOneAtomPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce, TConstraint >::switchingFunction [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.