ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.
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ProtoMol::Force Class Reference

#include <Force.h>

Inheritance diagram for ProtoMol::Force:

ProtoMol::Makeable ProtoMol::CompareForce ProtoMol::ExtendedForce ProtoMol::MetaForce ProtoMol::MollyForce ProtoMol::SystemForce ProtoMol::TimeForce ProtoMol::ExtendedCompareForce ProtoMol::SystemCompareForce ProtoMol::ExtendedCompareForce ProtoMol::ExtendedTimeForce ProtoMol::ExternalMagneticFieldExtendedForce ProtoMol::FrictionExtendedForce ProtoMol::PaulTrapExtendedForce< TBoundaryConditions > ProtoMol::WrapperMetaForce ProtoMol::NonbondedCutoffForce< TCellManager, TOneAtomPair, MollyForce, NonbondedCutoffMollyForce< TCellManager, TOneAtomPair > > ProtoMol::AngleSystemForce< TBoundaryConditions > ProtoMol::BondSystemForce< TBoundaryConditions > ProtoMol::ElectricFieldSystemForce< TBoundaryConditions, TSwitchingFunction, TConstraint > ProtoMol::ExternalGravitationSystemForce ProtoMol::HapticSystemForce ProtoMol::iSGAngleSystemForce< TBoundaryConditions > ProtoMol::iSGBondSystemForce< TBoundaryConditions > ProtoMol::iSGMTorsionSystemForce< TBoundaryConditions > ProtoMol::iSGNonbondedFullEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TSwitchingFunction > ProtoMol::iSGNonbondedPMEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TInterpolation, TSwitchingFunction > ProtoMol::MagneticDipoleMirrorSystemForce< TBoundaryConditions > ProtoMol::MTorsionSystemForce< TBoundaryConditions > ProtoMol::NonbondedCutoffForce< TCellManager, TOneAtomPair, SystemForce, NonbondedCutoffSystemForce< TCellManager, TOneAtomPair > > ProtoMol::NonbondedFullEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TSwitchingFunction > ProtoMol::NonbondedFullSystemForce< TOneAtomPair > ProtoMol::NonbondedMultiGridSystemForce< TBoundaryConditions, TCellManager, TInterpolation, TKernel, direct, correction, smooth > ProtoMol::NonbondedPMEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TInterpolation, TSwitchingFunction > ProtoMol::NonbondedSimpleFullSystemForce< TOneAtomPair > ProtoMol::SphericalSystemForce ProtoMol::SystemCompareForce ProtoMol::SystemTimeForce ProtoMol::ExtendedTimeForce ProtoMol::SystemTimeForce List of all members.

Public Member Functions

 Force ()
virtual ~Force ()
virtual unsigned int numberOfBlocks (const GenericTopology *, const Vector3DBlock *)
virtual std::string getKeyword () const=0
Force * make (std::string &errMsg, const std::vector< Value > &values) const
virtual void uncache ()
virtual void addToForceGroup (ForceGroup *forceGroup)=0
virtual CompareForce * makeCompareForce (Force *actualForce, CompareForce *compareForce) const
virtual TimeForce * makeTimeForce (Force *actualForce) const
void setParameters (std::string &errMsg, std::vector< Value > value)
template<class T> void setParameter (std::string &errMsg, const std::string &key, T val)
template<class T> void setParameter (std::string &errMsg, unsigned int index, T val)
virtual std::string getScope () const

Static Public Attributes

const std::string scope

Protected Member Functions

template<class T> void setParametersBySwapping (T *obj, std::string &errMsg, std::vector< Value > values)

Private Member Functions

virtual Force * doMake (std::string &errMsg, std::vector< Value > values) const=0
virtual void doSetParameters (std::string &, std::vector< Value >)

Constructor & Destructor Documentation

ProtoMol::Force::Force (   )  [inline]
 

virtual ProtoMol::Force::~Force (   )  [inline, virtual]
 

Member Function Documentation

virtual void ProtoMol::Force::addToForceGroup (  ForceGroup *  forceGroup  )  [pure virtual]
 

Implemented in ProtoMol::ExtendedForce, ProtoMol::MetaForce, ProtoMol::MollyForce, and ProtoMol::SystemForce.

virtual Force* ProtoMol::Force::doMake (  std::string &  errMsg,
std::vector< Value >  values
)  const [private, pure virtual]
 

Implemented in ProtoMol::AngleSystemForce< TBoundaryConditions >, ProtoMol::BondSystemForce< TBoundaryConditions >, ProtoMol::CompareForce, ProtoMol::DihedralSystemForce< TBoundaryConditions >, ProtoMol::ElectricFieldSystemForce< TBoundaryConditions, TSwitchingFunction, TConstraint >, ProtoMol::ExternalGravitationSystemForce, ProtoMol::ExternalMagneticFieldExtendedForce, ProtoMol::FrictionExtendedForce, ProtoMol::HarmDihedralSystemForce< TBoundaryConditions >, ProtoMol::ImproperSystemForce< TBoundaryConditions >, ProtoMol::MagneticDipoleMirrorSystemForce< TBoundaryConditions >, ProtoMol::NonbondedFullEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TSwitchingFunction >, ProtoMol::NonbondedFullSystemForce< TOneAtomPair >, ProtoMol::NonbondedMultiGridSystemForce< TBoundaryConditions, TCellManager, TInterpolation, TKernel, direct, correction, smooth >, ProtoMol::NonbondedPMEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TInterpolation, TSwitchingFunction >, ProtoMol::NonbondedSimpleFullSystemForce< TOneAtomPair >, ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >, ProtoMol::SphericalSystemForce, ProtoMol::TimeForce, ProtoMol::WrapperMetaForce, ProtoMol::HapticSystemForce, ProtoMol::iSGAngleSystemForce< TBoundaryConditions >, ProtoMol::iSGBondSystemForce< TBoundaryConditions >, ProtoMol::iSGDihedralSystemForce< TBoundaryConditions >, ProtoMol::iSGImproperSystemForce< TBoundaryConditions >, ProtoMol::iSGNonbondedFullEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TSwitchingFunction >, ProtoMol::iSGNonbondedPMEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TInterpolation, TSwitchingFunction >, ProtoMol::NonbondedCutoffForce< TCellManager, TOneAtomPair, MollyForce, NonbondedCutoffMollyForce< TCellManager, TOneAtomPair > >, and ProtoMol::NonbondedCutoffForce< TCellManager, TOneAtomPair, SystemForce, NonbondedCutoffSystemForce< TCellManager, TOneAtomPair > >.

virtual void ProtoMol::Force::doSetParameters (  std::string &  ,
std::vector< Value > 
)  [inline, private, virtual]
 

Reimplemented in ProtoMol::AngleSystemForce< TBoundaryConditions >, ProtoMol::BondSystemForce< TBoundaryConditions >, ProtoMol::CompareForce, ProtoMol::DihedralSystemForce< TBoundaryConditions >, ProtoMol::HarmDihedralSystemForce< TBoundaryConditions >, ProtoMol::ImproperSystemForce< TBoundaryConditions >, and ProtoMol::TimeForce.

virtual std::string ProtoMol::Force::getKeyword (   )  const [pure virtual]
 

Implemented in ProtoMol::AngleSystemForce< TBoundaryConditions >, ProtoMol::BondSystemForce< TBoundaryConditions >, ProtoMol::CompareForce, ProtoMol::DihedralSystemForce< TBoundaryConditions >, ProtoMol::ElectricFieldSystemForce< TBoundaryConditions, TSwitchingFunction, TConstraint >, ProtoMol::ExternalGravitationSystemForce, ProtoMol::ExternalMagneticFieldExtendedForce, ProtoMol::FrictionExtendedForce, ProtoMol::HarmDihedralSystemForce< TBoundaryConditions >, ProtoMol::ImproperSystemForce< TBoundaryConditions >, ProtoMol::MagneticDipoleMirrorSystemForce< TBoundaryConditions >, ProtoMol::NonbondedFullEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TSwitchingFunction >, ProtoMol::NonbondedFullSystemForce< TOneAtomPair >, ProtoMol::NonbondedMultiGridSystemForce< TBoundaryConditions, TCellManager, TInterpolation, TKernel, direct, correction, smooth >, ProtoMol::NonbondedPMEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TInterpolation, TSwitchingFunction >, ProtoMol::NonbondedSimpleFullSystemForce< TOneAtomPair >, ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >, ProtoMol::SphericalSystemForce, ProtoMol::TimeForce, ProtoMol::WrapperMetaForce, ProtoMol::HapticSystemForce, ProtoMol::iSGAngleSystemForce< TBoundaryConditions >, ProtoMol::iSGBondSystemForce< TBoundaryConditions >, ProtoMol::iSGDihedralSystemForce< TBoundaryConditions >, ProtoMol::iSGImproperSystemForce< TBoundaryConditions >, ProtoMol::iSGNonbondedFullEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TSwitchingFunction >, ProtoMol::iSGNonbondedPMEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TInterpolation, TSwitchingFunction >, ProtoMol::NonbondedCutoffForce< TCellManager, TOneAtomPair, MollyForce, NonbondedCutoffMollyForce< TCellManager, TOneAtomPair > >, and ProtoMol::NonbondedCutoffForce< TCellManager, TOneAtomPair, SystemForce, NonbondedCutoffSystemForce< TCellManager, TOneAtomPair > >.

virtual std::string ProtoMol::Force::getScope (   )  const [inline, virtual]
 

Implements ProtoMol::Makeable.

Force* ProtoMol::Force::make (  std::string &  errMsg,
const std::vector< Value > &  values
)  const
 

CompareForce * ProtoMol::Force::makeCompareForce (  Force *  actualForce,
CompareForce *  compareForce
)  const [virtual]
 

Reimplemented in ProtoMol::ExtendedForce, and ProtoMol::SystemForce.

TimeForce * ProtoMol::Force::makeTimeForce (  Force *  actualForce  )  const [virtual]
 

Reimplemented in ProtoMol::ExtendedForce, and ProtoMol::SystemForce.

virtual unsigned int ProtoMol::Force::numberOfBlocks (  const GenericTopology *  ,
const Vector3DBlock * 
)  [inline, virtual]
 

Reimplemented in ProtoMol::AngleSystemForce< TBoundaryConditions >, ProtoMol::BondSystemForce< TBoundaryConditions >, ProtoMol::CompareForce, ProtoMol::DihedralSystemForce< TBoundaryConditions >, ProtoMol::ElectricFieldSystemForce< TBoundaryConditions, TSwitchingFunction, TConstraint >, ProtoMol::ExternalGravitationSystemForce, ProtoMol::ExternalMagneticFieldExtendedForce, ProtoMol::FrictionExtendedForce, ProtoMol::HarmDihedralSystemForce< TBoundaryConditions >, ProtoMol::ImproperSystemForce< TBoundaryConditions >, ProtoMol::NonbondedFullEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TSwitchingFunction >, ProtoMol::NonbondedFullSystemForce< TOneAtomPair >, ProtoMol::NonbondedMultiGridSystemForce< TBoundaryConditions, TCellManager, TInterpolation, TKernel, direct, correction, smooth >, ProtoMol::NonbondedPMEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TInterpolation, TSwitchingFunction >, ProtoMol::NonbondedSimpleFullSystemForce< TOneAtomPair >, ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >, ProtoMol::SphericalSystemForce, ProtoMol::TimeForce, ProtoMol::iSGAngleSystemForce< TBoundaryConditions >, ProtoMol::iSGBondSystemForce< TBoundaryConditions >, ProtoMol::iSGDihedralSystemForce< TBoundaryConditions >, ProtoMol::iSGImproperSystemForce< TBoundaryConditions >, ProtoMol::iSGNonbondedFullEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TSwitchingFunction >, ProtoMol::iSGNonbondedPMEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TInterpolation, TSwitchingFunction >, ProtoMol::NonbondedCutoffForce< TCellManager, TOneAtomPair, MollyForce, NonbondedCutoffMollyForce< TCellManager, TOneAtomPair > >, and ProtoMol::NonbondedCutoffForce< TCellManager, TOneAtomPair, SystemForce, NonbondedCutoffSystemForce< TCellManager, TOneAtomPair > >.

template<class T>
void ProtoMol::Force::setParameter (  std::string &  errMsg,
unsigned int  index,
T  val
)  [inline]
 

template<class T>
void ProtoMol::Force::setParameter (  std::string &  errMsg,
const std::string &  key,
T  val
)  [inline]
 

void ProtoMol::Force::setParameters (  std::string &  errMsg,
std::vector< Value >  value
) 
 

template<class T>
void ProtoMol::Force::setParametersBySwapping (  T *  obj,
std::string &  errMsg,
std::vector< Value >  values
)  [inline, protected]
 

virtual void ProtoMol::Force::uncache (   )  [inline, virtual]
 

Reimplemented in ProtoMol::CompareForce, ProtoMol::NonbondedFullEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TSwitchingFunction >, ProtoMol::NonbondedFullSystemForce< TOneAtomPair >, ProtoMol::NonbondedMultiGridSystemForce< TBoundaryConditions, TCellManager, TInterpolation, TKernel, direct, correction, smooth >, ProtoMol::NonbondedPMEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TInterpolation, TSwitchingFunction >, ProtoMol::NonbondedSimpleFullSystemForce< TOneAtomPair >, ProtoMol::PaulTrapExtendedForce< TBoundaryConditions >, ProtoMol::TimeForce, ProtoMol::HapticSystemForce, ProtoMol::iSGNonbondedFullEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TSwitchingFunction >, and ProtoMol::iSGNonbondedPMEwaldSystemForce< TBoundaryConditions, TCellManager, real, reciprocal, correction, TInterpolation, TSwitchingFunction >.

Member Data Documentation

const string ProtoMol::Force::scope [static]
 

The documentation for this class was generated from the following files: Last update: . GNU GENERAL PUBLIC LICENSE, copyrighted by the University of Notre Dame and the University of Bergen, Norway.