diff --git a/sidechain/pymod/_reconstruct_sidechains.py b/sidechain/pymod/_reconstruct_sidechains.py index 3afeada1ee3cb3f4b0a3561aee875379cbc66718..7bc30c0b280171fc62d64771a0b9ecce717ecca3 100644 --- a/sidechain/pymod/_reconstruct_sidechains.py +++ b/sidechain/pymod/_reconstruct_sidechains.py @@ -104,11 +104,11 @@ def _AddLigandFrameResidues(frame_residues, ent_lig, rotamer_constructor, offset # try to add frame residues (ignore exceptions) try: fr1 = rotamer_constructor.ConstructBackboneFrameResidue(\ - res.handle, rot_id, res_idx, rotamer_settings, + res.handle, rot_id, res_idx, phi, n_ter, c_ter) if rot_id != sidechain.ALA and rot_id != sidechain.GLY: fr2 = rotamer_constructor.ConstructSidechainFrameResidue(\ - res.handle, rot_id, res_idx, rotamer_settings) + res.handle, rot_id, res_idx) frame_residues.extend([fr1,fr2]) else: frame_residues.append(fr1) @@ -208,7 +208,6 @@ def _AddCysteinFrameResidues(frame_residues, incomplete_sidechains, def _GetRotamerGroup(res_handle, rot_id, res_idx, rot_lib, rot_constructor, phi, psi, use_frm, bbdep): - '''Get RotamerGroup for res_handle according to settings.''' if use_frm: if bbdep: return rot_constructor.ConstructFRMRotamerGroup(res_handle, rot_id,