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

#include <iSGOneAtomPairTwoFull.h>

List of all members.

Public Types

typedef TBoundaryConditions BoundaryConditions

Public Member Functions

 iSGOneAtomPairTwoFull ()
 iSGOneAtomPairTwoFull (TNonbondedForceFirst f1, TNonbondedForceSecond f2, TSwitchingFunctionFirst sF1, TSwitchingFunctionSecond sF2)
void initialize (const SemiGenericTopology< TBoundaryConditions > *topo, const Vector3DBlock *pos, Vector3DBlock *f, ScalarStructure *e, const std::vector< Vector3D > *l)
void doOneAtomPair (const int i, const int j)
void getParameters (std::vector< Parameter > &parameters) const

Static Public Member Functions

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

Private Attributes

const SemiGenericTopology<
TBoundaryConditions > * 		realTopo
const Vector3DBlock * positions
Vector3DBlock * forces
ScalarStructure * energies
TSwitchingFunctionFirst switchingFunctionFirst
TNonbondedForceFirst nonbondedForceFunctionFirst
TSwitchingFunctionSecond switchingFunctionSecond
TNonbondedForceSecond nonbondedForceFunctionSecond
const std::vector< Vector3D > * lattice

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
class ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >

Member Typedef Documentation

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
typedef TBoundaryConditions ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::BoundaryConditions
 

Constructor & Destructor Documentation

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::iSGOneAtomPairTwoFull (   )  [inline]
 

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

Member Function Documentation

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

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

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

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

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
void ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::initialize (  const SemiGenericTopology< TBoundaryConditions > *  topo,
const Vector3DBlock *  pos,
Vector3DBlock *  f,
ScalarStructure *  e,
const std::vector< Vector3D > *  l
)  [inline]
 

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

Member Data Documentation

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
ScalarStructure* ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::energies [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
Vector3DBlock* ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::forces [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
const std::vector<Vector3D>* ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::lattice [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
TNonbondedForceFirst ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::nonbondedForceFunctionFirst [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
TNonbondedForceSecond ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::nonbondedForceFunctionSecond [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
const Vector3DBlock* ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::positions [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
const SemiGenericTopology<TBoundaryConditions>* ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::realTopo [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
TSwitchingFunctionFirst ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::switchingFunctionFirst [private]
 

template<class TBoundaryConditions, class TSwitchingFunctionFirst, class TNonbondedForceFirst, class TSwitchingFunctionSecond, class TNonbondedForceSecond, class TConstraint = NoConstraint>
TSwitchingFunctionSecond ProtoMol::iSGOneAtomPairTwoFull< TBoundaryConditions, TSwitchingFunctionFirst, TNonbondedForceFirst, TSwitchingFunctionSecond, TNonbondedForceSecond, TConstraint >::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.