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

#include <PaulTrapExtendedForce.h>

Inheritance diagram for ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >:

ProtoMol::ExtendedForce ProtoMol::PaulTrapExtendedForceBase ProtoMol::Force ProtoMol::Makeable List of all members.

Public Member Functions

 PaulTrapExtendedForce ()
 PaulTrapExtendedForce (Real omegaR, Real omegaZ, Real alpha, Real r0, Real u0, Vector3D k)
Real cohesive (Real potentialEnergy)
Real epsilonEnergy (Real potentialEnergy)
virtual void evaluate (const GenericTopology *topo, const Vector3DBlock *positions, const Vector3DBlock *velocities, Vector3DBlock *forces, ScalarStructure *energies)
virtual void parallelEvaluate (const GenericTopology *topo, const Vector3DBlock *positions, const Vector3DBlock *velocities, Vector3DBlock *forces, ScalarStructure *energies)
virtual std::string getKeyword () const
virtual unsigned int numberOfBlocks (const GenericTopology *topo, const Vector3DBlock *pos)
virtual void uncache ()
virtual std::string getIdNoAlias () const
virtual unsigned int getParameterSize () const
virtual void getParameters (std::vector< Parameter > &) const

Private Member Functions

void doEvaluate (const GenericTopology *topo, const Vector3DBlock *positions, const Vector3DBlock *velocities, Vector3DBlock *forces, ScalarStructure *energies, int from, int to)
void initialize (const GenericTopology *Topo)
virtual Force * doMake (std::string &, std::vector< Value >) const

Private Attributes

Real myOmegaR1
Real myOmegaZ1
Real myAlpha
Real myR0
Real myU0
Vector3D myK
Real myAlphaR04
Real myOmega
Real myA
Real myPaulF
Real myPaulUHom
bool myCached
std::vector< Real > myOmegaR
std::vector< Real > myOmegaZ

template<class TBoundaryConditions>
class ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >

Constructor & Destructor Documentation

template<class TBoundaryConditions>
ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::PaulTrapExtendedForce (   ) 
 

template<class TBoundaryConditions>
ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::PaulTrapExtendedForce (  Real  omegaR,
Real  omegaZ,
Real  alpha,
Real  r0,
Real  u0,
Vector3D  k
) 
 

Member Function Documentation

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::cohesive (  Real  potentialEnergy  )  [inline]
 

template<class TBoundaryConditions>
void ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::doEvaluate (  const GenericTopology *  topo,
const Vector3DBlock *  positions,
const Vector3DBlock *  velocities,
Vector3DBlock *  forces,
ScalarStructure *  energies,
int  from,
int  to
)  [inline, private]
 

template<class TBoundaryConditions>
Force * ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::doMake (  std::string &  ,
std::vector< Value > 
)  const [inline, private, virtual]
 

Implements ProtoMol::Force.

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::epsilonEnergy (  Real  potentialEnergy  )  [inline]
 

template<class TBoundaryConditions>
void ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::evaluate (  const GenericTopology *  topo,
const Vector3DBlock *  positions,
const Vector3DBlock *  velocities,
Vector3DBlock *  forces,
ScalarStructure *  energies
)  [inline, virtual]
 

Implements ProtoMol::ExtendedForce.

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

Implements ProtoMol::Makeable.

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

Implements ProtoMol::Force.

template<class TBoundaryConditions>
void ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::getParameters (  std::vector< Parameter > &   )  const [inline, virtual]
 

retrieve all parameters

Implements ProtoMol::Makeable.

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

number of parameters

Implements ProtoMol::Makeable.

template<class TBoundaryConditions>
void ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::initialize (  const GenericTopology *  Topo  )  [inline, private]
 

template<class TBoundaryConditions>
unsigned int ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::numberOfBlocks (  const GenericTopology *  topo,
const Vector3DBlock *  pos
)  [inline, virtual]
 

Reimplemented from ProtoMol::Force.

template<class TBoundaryConditions>
void ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::parallelEvaluate (  const GenericTopology *  topo,
const Vector3DBlock *  positions,
const Vector3DBlock *  velocities,
Vector3DBlock *  forces,
ScalarStructure *  energies
)  [inline, virtual]
 

Reimplemented from ProtoMol::ExtendedForce.

template<class TBoundaryConditions>
virtual void ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::uncache (   )  [inline, virtual]
 

Reimplemented from ProtoMol::Force.

Member Data Documentation

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myA [private]
 

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myAlpha [private]
 

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myAlphaR04 [private]
 

template<class TBoundaryConditions>
bool ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myCached [private]
 

template<class TBoundaryConditions>
Vector3D ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myK [private]
 

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myOmega [private]
 

template<class TBoundaryConditions>
std::vector<Real> ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myOmegaR [private]
 

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myOmegaR1 [private]
 

template<class TBoundaryConditions>
std::vector<Real> ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myOmegaZ [private]
 

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myOmegaZ1 [private]
 

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myPaulF [private]
 

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myPaulUHom [private]
 

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myR0 [private]
 

template<class TBoundaryConditions>
Real ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >::myU0 [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.