ForceFields::ForceFieldContrib Class Reference

abstract base class for contributions to ForceFields More...

#include <Contrib.h>

Inheritance diagram for ForceFields::ForceFieldContrib:

Public Member Functions
	ForceFieldContrib ()
	ForceFieldContrib (ForceFields::ForceField *owner)
virtual	~ForceFieldContrib ()
virtual double	getEnergy (double *pos) const =0
	returns our contribution to the energy of a position
virtual void	getGrad (double *pos, double *grad) const =0
	calculates our contribution to the gradients of a position
virtual ForceFieldContrib *	copy () const =0
	return a copy

Protected Attributes
ForceField *	dp_forceField {nullptr}
	our owning ForceField

Friends
class	ForceField

Detailed Description

abstract base class for contributions to ForceFields

Definition at line 18 of file Contrib.h.

Constructor & Destructor Documentation

ForceFieldContrib() [1/2]

ForceFields::ForceFieldContrib::ForceFieldContrib ( )

inline

Definition at line 22 of file Contrib.h.

ForceFieldContrib() [2/2]

ForceFields::ForceFieldContrib::ForceFieldContrib ( ForceFields::ForceField *  owner )

inline

Definition at line 23 of file Contrib.h.

~ForceFieldContrib()

virtual ForceFields::ForceFieldContrib::~ForceFieldContrib ( )

inlinevirtual

Definition at line 24 of file Contrib.h.

Member Function Documentation

copy()

virtual ForceFieldContrib * ForceFields::ForceFieldContrib::copy ( ) const

pure virtual

return a copy

Implemented in DistGeom::ChiralViolationContrib, DistGeom::ChiralViolationContribs, DistGeom::DistViolationContrib, DistGeom::DistViolationContribs, DistGeom::FourthDimContrib, DistGeom::FourthDimContribs, ForceFields::AngleConstraintContrib, ForceFields::AngleConstraintContribs, ForceFields::DistanceConstraintContrib, ForceFields::DistanceConstraintContribs, ForceFields::MMFF::AngleBendContrib, ForceFields::MMFF::BondStretchContrib, ForceFields::MMFF::VdWContrib, ForceFields::MMFF::EleContrib, ForceFields::MMFF::OopBendContrib, ForceFields::MMFF::StretchBendContrib, ForceFields::MMFF::TorsionAngleContrib, ForceFields::PositionConstraintContrib, ForceFields::TorsionConstraintContrib, ForceFields::UFF::AngleBendContrib, ForceFields::UFF::BondStretchContrib, ForceFields::UFF::InversionContrib, ForceFields::UFF::InversionContribs, ForceFields::UFF::vdWContrib, ForceFields::UFF::TorsionAngleContrib, ForceFields::CrystalFF::TorsionAngleContribs, and ForceFields::CrystalFF::TorsionAngleContribM6.

getEnergy()

virtual double ForceFields::ForceFieldContrib::getEnergy ( double *  pos ) const

pure virtual

returns our contribution to the energy of a position

Implemented in DistGeom::ChiralViolationContrib, DistGeom::ChiralViolationContribs, DistGeom::DistViolationContrib, DistGeom::DistViolationContribs, DistGeom::FourthDimContrib, DistGeom::FourthDimContribs, ForceFields::AngleConstraintContrib, ForceFields::AngleConstraintContribs, ForceFields::DistanceConstraintContrib, ForceFields::DistanceConstraintContribs, ForceFields::MMFF::AngleBendContrib, ForceFields::MMFF::BondStretchContrib, ForceFields::MMFF::VdWContrib, ForceFields::MMFF::EleContrib, ForceFields::MMFF::OopBendContrib, ForceFields::MMFF::StretchBendContrib, ForceFields::MMFF::TorsionAngleContrib, ForceFields::PositionConstraintContrib, ForceFields::TorsionConstraintContrib, ForceFields::UFF::AngleBendContrib, ForceFields::UFF::BondStretchContrib, ForceFields::UFF::InversionContrib, ForceFields::UFF::InversionContribs, ForceFields::UFF::vdWContrib, ForceFields::UFF::TorsionAngleContrib, ForceFields::CrystalFF::TorsionAngleContribs, and ForceFields::CrystalFF::TorsionAngleContribM6.

getGrad()

virtual void ForceFields::ForceFieldContrib::getGrad ( double *  pos, double *  grad  ) const

pure virtual

calculates our contribution to the gradients of a position

Implemented in DistGeom::ChiralViolationContrib, DistGeom::ChiralViolationContribs, DistGeom::DistViolationContrib, DistGeom::DistViolationContribs, DistGeom::FourthDimContrib, DistGeom::FourthDimContribs, ForceFields::AngleConstraintContrib, ForceFields::AngleConstraintContribs, ForceFields::DistanceConstraintContrib, ForceFields::DistanceConstraintContribs, ForceFields::MMFF::AngleBendContrib, ForceFields::MMFF::BondStretchContrib, ForceFields::MMFF::VdWContrib, ForceFields::MMFF::EleContrib, ForceFields::MMFF::OopBendContrib, ForceFields::MMFF::StretchBendContrib, ForceFields::MMFF::TorsionAngleContrib, ForceFields::PositionConstraintContrib, ForceFields::TorsionConstraintContrib, ForceFields::UFF::AngleBendContrib, ForceFields::UFF::BondStretchContrib, ForceFields::UFF::InversionContrib, ForceFields::UFF::InversionContribs, ForceFields::UFF::vdWContrib, ForceFields::UFF::TorsionAngleContrib, ForceFields::CrystalFF::TorsionAngleContribs, and ForceFields::CrystalFF::TorsionAngleContribM6.

Friends And Related Symbol Documentation

ForceField

friend class ForceField

friend

Definition at line 20 of file Contrib.h.

Member Data Documentation

dp_forceField

ForceField* ForceFields::ForceFieldContrib::dp_forceField {nullptr}

protected

our owning ForceField

Definition at line 36 of file Contrib.h.

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The documentation for this class was generated from the following file:

• Contrib.h