- class matlantis_features.features.reaction.rest_scan.ScanRestraint(direction: int, destination: float, exceed: float, fmax: float)#
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Bases:
object
Super class for scan restraints.
- Parameters
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direction – 1 for scan towords large value. -1 for scan for towards small value.
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destination – The scan destination.
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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.
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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 #
Resource Library
matlantis_features.features.reaction.rest_scan.ScanRestraint