ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.
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ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond > Class Template Reference

#include <OneMollyPairTwo.h>

List of all members.

Public Types

typedef TBoundaryConditions BoundaryConditions

Public Member Functions

 OneMollyPairTwo ()
 OneMollyPairTwo (TNonbondedForceFirst f1, TNonbondedForceSecond f2, TSwitchingFunctionFirst sF1, TSwitchingFunctionSecond sF2)
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 ()
OneMollyPairTwo make (std::string &errMsg, std::vector< Value > values)
std::string getId ()

Private Attributes

const SemiGenericTopology<
TBoundaryConditions > * 		realTopo
const Vector3DBlock * positions
std::vector< ReducedHessAngle > * myAngleFilter
TSwitchingFunctionFirst switchingFunctionFirst
TNonbondedForceFirst nonbondedForceFunctionFirst
ReducedHessTraits< TNonbondedForceFirst
>::Hessian 		nonbondedHessianFirst
TSwitchingFunctionSecond switchingFunctionSecond
TNonbondedForceSecond nonbondedForceFunctionSecond
ReducedHessTraits< TNonbondedForceSecond
>::Hessian 		nonbondedHessianSecond

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
class ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >

Member Typedef Documentation

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
typedef TBoundaryConditions ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::BoundaryConditions
 

Constructor & Destructor Documentation

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::OneMollyPairTwo (   )  [inline]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::OneMollyPairTwo (  TNonbondedForceFirst  f1,
TNonbondedForceSecond  f2,
TSwitchingFunctionFirst  sF1,
TSwitchingFunctionSecond  sF2
)  [inline]
 

Member Function Documentation

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
void ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::doOneAtomPair (  const int  i,
const int  j
)  [inline]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
std::string ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::getId (   )  [inline, static]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
void ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::getParameters (  std::vector< Parameter > &  parameters  )  const [inline]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
unsigned int ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::getParameterSize (   )  [inline, static]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
void ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::initialize (  const SemiGenericTopology< TBoundaryConditions > *  topo,
const Vector3DBlock *  pos,
std::vector< ReducedHessAngle > *  angleFilter
)  [inline]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
OneMollyPairTwo ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::make (  std::string &  errMsg,
std::vector< Value >  values
)  [inline, static]
 

Member Data Documentation

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
std::vector< ReducedHessAngle >* ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::myAngleFilter [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
TNonbondedForceFirst ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::nonbondedForceFunctionFirst [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
TNonbondedForceSecond ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::nonbondedForceFunctionSecond [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
ReducedHessTraits<TNonbondedForceFirst>::Hessian ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::nonbondedHessianFirst [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
ReducedHessTraits<TNonbondedForceSecond>::Hessian ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::nonbondedHessianSecond [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
const Vector3DBlock* ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::positions [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
const SemiGenericTopology<TBoundaryConditions>* ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::realTopo [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
TSwitchingFunctionFirst ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::switchingFunctionFirst [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond>
TSwitchingFunctionSecond ProtoMol::OneMollyPairTwo< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond >::switchingFunctionSecond [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.