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ForceFields::ForceFieldContrib Class Referenceabstract

abstract base class for contributions to ForceFields More...

#include <Contrib.h>

Inheritance diagram for ForceFields::ForceFieldContrib:
DistGeom::ChiralViolationContrib DistGeom::DistViolationContrib DistGeom::FourthDimContrib ForceFields::CrystalFF::TorsionAngleContribM6 ForceFields::MMFF::AngleBendContrib ForceFields::MMFF::AngleConstraintContrib ForceFields::MMFF::BondStretchContrib ForceFields::MMFF::DistanceConstraintContrib ForceFields::MMFF::EleContrib ForceFields::MMFF::OopBendContrib ForceFields::MMFF::PositionConstraintContrib ForceFields::MMFF::StretchBendContrib ForceFields::MMFF::TorsionAngleContrib ForceFields::MMFF::TorsionConstraintContrib ForceFields::MMFF::VdWContrib ForceFields::UFF::AngleBendContrib ForceFields::UFF::AngleConstraintContrib ForceFields::UFF::BondStretchContrib ForceFields::UFF::DistanceConstraintContrib ForceFields::UFF::InversionContrib ForceFields::UFF::PositionConstraintContrib ForceFields::UFF::TorsionAngleContrib ForceFields::UFF::TorsionConstraintContrib ForceFields::UFF::vdWContrib

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 More...
 
virtual void getGrad (double *pos, double *grad) const =0
 calculates our contribution to the gradients of a position More...
 
virtual ForceFieldContribcopy () const =0
 return a copy More...
 

Protected Attributes

ForceFielddp_forceField
 our owning ForceField More...
 

Friends

class ForceField
 

Detailed Description

abstract base class for contributions to ForceFields

Definition at line 17 of file Contrib.h.

Constructor & Destructor Documentation

ForceFields::ForceFieldContrib::ForceFieldContrib ( )
inline

Definition at line 21 of file Contrib.h.

ForceFields::ForceFieldContrib::ForceFieldContrib ( ForceFields::ForceField owner)
inline

Definition at line 22 of file Contrib.h.

virtual ForceFields::ForceFieldContrib::~ForceFieldContrib ( )
inlinevirtual

Definition at line 23 of file Contrib.h.

References copy(), getEnergy(), and getGrad().

Member Function Documentation

Friends And Related Function Documentation

friend class ForceField
friend

Definition at line 19 of file Contrib.h.

Member Data Documentation

ForceField* ForceFields::ForceFieldContrib::dp_forceField
protected

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