chemcoord.RedundantInternalCoordinates
- class chemcoord.RedundantInternalCoordinates(q, primitives_idx, reference)[source]
Constructors
__init__(q, primitives_idx, reference)Method generated by attrs for class RedundantInternalCoordinates.
copy()Methods
get_cartesian(*[, start_guess, rtol, atol, ...])Finds the closest physical structure to self.
Reduces dihedral coordinates to the shorter angle, i.e., an angle of 3 pi / 2 becomes an angle of -pi / 2
Attributes
The reference is an example cartesian for which the redundant internal coordinates could be defined.