getSASA function occures error mismatched the number of argument with mdtraj >= 1.10.1

[hojae-m-choi]

alphaspace2/functions.py:206, in getSASA(protein_snapshot, cover_atom_coords)
    [205] out = np.zeros((1, xyz.shape[1]), dtype=np.float32)
--> [206] _geometry._sasa(xyz, radii, int(n_sphere_points), atom_mapping, out)
    [207] return out[:, :protein_snapshot.xyz.shape[1]][0]

File mdtraj/geometry/src/_geometry.pyx:227, in mdtraj.geometry._geometry._sasa()

TypeError: _sasa() takes exactly 6 positional arguments (5 given)

_sasa function in mdtraj >= 1.10.1 takes exactly 6 positional arguments ¹ but current version of AlphaSpace2 give only 5 arguments.

AlphaSpace2/alphaspace2/functions.py

Line 206 in 1283f73

_geometry._sasa(xyz, radii, int(n_sphere_points), atom_mapping, out)

The other argument is for atom selection ²³

references

Footnotes

1. https://github.com/mdtraj/mdtraj/commit/add7203c68e8bd5055a1c1b28f542d8201a78dae#diff-5a1784ea36dbe910493f987abd625219b2a93cfcda4159d2021c4f3546f35606L294-R310 ↩

2. https://github.com/mdtraj/mdtraj/releases/tag/1.10.1 ↩

3. https://github.com/mdtraj/mdtraj/pull/1844 ↩