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: