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

#include <OneMollyPair.h>

List of all members.

Public Types

typedef TBoundaryConditions BoundaryConditions

Public Member Functions

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

Static Public Member Functions

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

Private Attributes

const SemiGenericTopology<
TBoundaryConditions > * 		realTopo
const Vector3DBlock * positions
std::vector< ReducedHessAngle > * myAngleFilter
TSwitchingFunction switchingFunction
TNonbondedForce nonbondedForceFunction
ReducedHessTraits< TNonbondedForce
>::Hessian 		nonbondedHessian

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
class ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >

Member Typedef Documentation

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
typedef TBoundaryConditions ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::BoundaryConditions
 

Constructor & Destructor Documentation

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::OneMollyPair (   )  [inline]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::OneMollyPair (  TNonbondedForce  nF,
TSwitchingFunction  sF
)  [inline]
 

Member Function Documentation

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

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
std::string ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::getId (   )  [inline, static]
 

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

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
unsigned int ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::getParameterSize (   )  [inline, static]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
void ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::initialize (  const SemiGenericTopology< TBoundaryConditions > *  topo,
const Vector3DBlock *  pos,
std::vector< ReducedHessAngle > *  angleFilter
)  [inline]
 

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

Member Data Documentation

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
std::vector< ReducedHessAngle >* ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::myAngleFilter [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
TNonbondedForce ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::nonbondedForceFunction [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
ReducedHessTraits<TNonbondedForce>::Hessian ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::nonbondedHessian [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
const Vector3DBlock* ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::positions [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
const SemiGenericTopology<TBoundaryConditions>* ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::realTopo [private]
 

template<class TBoundaryConditions, class TSwitchingFunction, class TNonbondedForce>
TSwitchingFunction ProtoMol::OneMollyPair< TBoundaryConditions, TSwitchingFunction, TNonbondedForce >::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.