Class RBPotentialWrapper

• Defined in File aatopology.hpp

Inheritance Relationships

Base Type

• public pele::BasePotential (Class BasePotential)

Class Documentation

class RBPotentialWrapper : public pele::BasePotential

potential wrapper for rigid body systems

this converts rigid body coords to atomistic coords and passes the atomistic coords to the potential function. It also converts the atomistic gradient into a gradient in the rigid body coordinate system.

Public Functions

inline RBPotentialWrapper(

std::shared_ptr<BasePotential> potential,

std::shared_ptr<RBTopology> top

)

inline virtual double get_energy(pele::Array<double> const &rbcoords)

Return the energy of configuration x.

This is the only function which must be overloaded

inline virtual double get_energy_gradient(

pele::Array<double> const &rbcoords,

pele::Array<double> &rbgrad

)

compute the energy and gradient.

If not overloaded it will compute the numerical gradient