chemcoord.DeltaRedundantInternalCoordinates

class chemcoord.DeltaRedundantInternalCoordinates(delta_q, primitives_idx, reference)

Constructors

__init__(delta_q, primitives_idx, reference)	Method generated by attrs for class DeltaRedundantInternalCoordinates.
copy()

Methods

minimize_dihedral()

Reduces deltas of dihedral coordinates and bending coordinates to the shorter rotation, i.e., a rotation of 3 pi / 2 becomes a rotation of -pi / 2

Attributes

delta_q
primitives_idx
reference	The reference is an example cartesian for which the redundant internal coordinates could be defined.

Parameters:

• delta_q (ndarray[tuple[int], dtype[float64]])

• primitives_idx (Final[SortedSet])

• reference (Final[Cartesian])