class matlantis_features.features.reaction.rest_scan.ScanDihedral(indices: Tuple[int, int, int, int], direction: int, destination: float, exceed: float = 1.0, fmax: float = 0.05, current: Optional[float] = None)#

Bases: ScanRestraint

Scan for dihedral.

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

  • destination – The scan will stop when the angle is rotated by this value.

  • 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.

  • current – The value required to restart scan. Normally, you can ignore this value.

Methods

__init__(indices, direction, destination[, …])

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)

index_shuffle(atoms, ind)

observe(atoms)

todict()

__init__(indices: Tuple[int, int, int, int], direction: int, destination: float, exceed: float = 1.0, fmax: float = 0.05, current: Optional[float] = None) 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#
index_shuffle(atoms: Atoms, ind: ndarray) None#
observe(atoms: Atoms) None#
todict() Dict[str, Any]#