Class FrozenCoordsConverter#

Class Documentation#

class FrozenCoordsConverter#

Class for converting to and from a reduced representation and back.

The full set of coordinates includes the mobile and frozen degrees of freedom. The reduced set of coordinates includes only the mobile degrees of freedom.

Public Functions

inline FrozenCoordsConverter(
Array<double> const reference_coords,
Array<size_t> const frozen_dof
)#
inline size_t ndof() const#
inline size_t ndof_frozen() const#
inline size_t ndof_mobile() const#
inline pele::Array<size_t> get_frozen_dof()#
inline pele::Array<size_t> get_mobile_dof()#
inline Array<double> get_reduced_coords(Array<double> const &full_coords)#

Return the reduced representation of the system.

i.e. return a set of coordinates with the frozen degrees of freedom removed.

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

Return the full representation of the system.

i.e. return a set of coordinates with the frozen degrees of freedom added back in.

inline Array<double> get_full_grad(Array<double> const &reduced_grad)#

Return the gradient of the full representation of the system.

The gradient of the frozen degrees of freedom will be set to zero.

inline Array<double> get_reduced_hessian(Array<double> const full_hess)#

Return the Hessian of the reduced representation of the system.