From 559107c00c13647cad697e79fd95e24a28b2bf1f Mon Sep 17 00:00:00 2001 From: Gabriel Studer <gabriel.studer@unibas.ch> Date: Wed, 2 Nov 2016 11:20:46 +0100 Subject: [PATCH] get rid of the last traces of the evil RotamerSettings object --- sidechain/pymod/_reconstruct_sidechains.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/sidechain/pymod/_reconstruct_sidechains.py b/sidechain/pymod/_reconstruct_sidechains.py index 3afeada1..7bc30c0b 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, -- GitLab