Class FrozenPotentialWrapper

• Defined in File frozen_atoms.hpp

Inheritance Relationships

Base Type

• public pele::BasePotential (Class BasePotential)

Class Documentation

class FrozenPotentialWrapper : public pele::BasePotential

Public Functions

inline FrozenPotentialWrapper(

std::shared_ptr<BasePotential> potential,

Array<double> const reference_coords,

Array<size_t> const frozen_dof

)

inline ~FrozenPotentialWrapper()

inline pele::Array<size_t> get_mobile_dof()

inline pele::Array<size_t> get_frozen_dof()

inline Array<double> get_reduced_coords(Array<double> const full_coords)

inline Array<double> get_full_coords(Array<double> const reduced_coords)

inline virtual double get_energy(Array<double> const &reduced_coords)

Return the energy of configuration x.

This is the only function which must be overloaded

inline virtual double get_energy_gradient(

Array<double> const &reduced_coords,

Array<double> &reduced_grad

)

compute the energy and gradient.

If not overloaded it will compute the numerical gradient

inline virtual double get_energy_gradient_hessian(

Array<double> const &reduced_coords,

Array<double> &reduced_grad,

Array<double> &reduced_hess

)

compute the energy and gradient and Hessian.

If not overloaded it will compute the Hessian numerically and use get_energy_gradient to get the energy and gradient.

Public Members

FrozenCoordsConverter coords_converter