pele Python energy landscape explorer
pele::FrozenCoordsConverter Class Reference

#include <frozen_atoms.h>

List of all members.

## Public Member Functions

FrozenCoordsConverter (Array< double > const &reference_coords, Array< size_t > const &frozen_dof)
size_t ndof () const
size_t ndof_frozen () const
size_t ndof_mobile () const
Array< double > get_reduced_coords (Array< double > const &full_coords)
Array< double > get_full_coords (Array< double > const &reduced_coords)
Array< double > get_reduced_hessian (Array< double > const full_hess)

## Detailed Description

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.

Definition at line 21 of file frozen_atoms.h.

## Constructor & Destructor Documentation

 pele::FrozenCoordsConverter::FrozenCoordsConverter ( Array< double > const & reference_coords, Array< size_t > const & frozen_dof )  [inline]

Definition at line 28 of file frozen_atoms.h.

## Member Function Documentation

 Array pele::FrozenCoordsConverter::get_full_coords ( Array< double > const & reduced_coords )  [inline]

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

Definition at line 81 of file frozen_atoms.h.

 Array pele::FrozenCoordsConverter::get_full_grad ( Array< double > const & reduced_grad )  [inline]

Return the gradient of the full representation of the system. The gradient of the frozen degrees of freedom will be set to zero.

Definition at line 104 of file frozen_atoms.h.

 Array pele::FrozenCoordsConverter::get_reduced_coords ( Array< double > const & full_coords )  [inline]

Return the reduced representation of the system. i.e. return a set of coordinates with the frozen degrees of freedom removed.

Definition at line 66 of file frozen_atoms.h.

 Array pele::FrozenCoordsConverter::get_reduced_hessian ( Array< double > const full_hess )  [inline]

Return the Hessian of the reduced representation of the system.

Definition at line 120 of file frozen_atoms.h.

 size_t pele::FrozenCoordsConverter::ndof ( ) const [inline]

Definition at line 58 of file frozen_atoms.h.

 size_t pele::FrozenCoordsConverter::ndof_frozen ( ) const [inline]

Definition at line 59 of file frozen_atoms.h.

 size_t pele::FrozenCoordsConverter::ndof_mobile ( ) const [inline]

Definition at line 60 of file frozen_atoms.h.

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