class matlantis_features.features.reaction.rest_scan.ScanRestraint(direction: int, destination: float, exceed: float, fmax: float)#

Bases: object

Super class for scan restraints.

Parameters

  • direction – 1 for scan towords large value. -1 for scan for towards small value.

  • destination – The scan destination.

  • exceed – In this class, scan force is turned off when it reaches the destination.
    This is a value indicating how far the scan can exceed the destination.
    This value is defined to smooth out the force field that Optimizer feels.

  • fmax – Rsstraint scan force.

Methods

__init__(direction, destination, exceed, fmax)

adjust_forces(atoms, forces)

adjust_momenta(atoms, momenta)

adjust_positions(atoms, positions)

get_coefficient(atoms)

get_colvar(atoms)

get_colvar_forces(atoms)

get_removed_dof(atoms)
__init__(direction: int, destination: float, exceed: float, fmax: float) → None#
adjust_forces(atoms: Atoms, forces: ndarray) → None#
adjust_momenta(atoms: Atoms, momenta: ndarray) → None#
adjust_positions(atoms: Atoms, positions: ndarray) → None#
get_coefficient(atoms: Atoms) → float#
get_colvar(atoms: Atoms) → float#
get_colvar_forces(atoms: Atoms) → ndarray#
get_removed_dof(atoms: Atoms) → int#