chemcoord.Cartesian.get_dihedral_degrees¶
-
Cartesian.
get_dihedral_degrees
(indices, start_row=0)¶ Return the dihedrals between given atoms.
Calculates the dihedral angle in degrees between the atoms with indices
i, b, a, d
. The indices can be given in three ways:- As simple list
[i, b, a, d]
- As list of lists:
[[i1, b1, a1, d1], [i2, b2, a2, d2]...]
- As
pandas.DataFrame
wherei
is taken from the index andb
,a
andd``from the respective columns ``'b'
,'a'
and'd'
.
Parameters: indices (list) – Returns: Vector of angles in degrees. Return type: numpy.ndarray
- As simple list