diff --git a/loop/src/ccd.cc b/loop/src/ccd.cc index a4aab643fd86ca626e63f8eb16ae45e82eda5614..ed8cf59f3e3f3e9a1a92c39144160869405cd462 100644 --- a/loop/src/ccd.cc +++ b/loop/src/ccd.cc @@ -270,11 +270,14 @@ bool CCD::SimpleClose(BackboneList& bb_list){ //handle res_index = num_residues-1 uint res_index = num_residues-1; + actual_positions[0] = bb_list.back().n_coord; + actual_positions[1] = bb_list.back().ca_coord; + actual_positions[2] = bb_list.back().c_coord; anchor = bb_list[res_index].ca_coord; rotation_bond = bb_list[res_index].ca_coord - bb_list[res_index].n_coord; d_phi = GetRotationAngle(actual_positions, anchor, rotation_bond, target_positions_); if(std::abs(d_phi) > 1e-6) bb_list.RotateAroundPhiTorsion(res_index, d_phi,true); - + if(GetTargetMSD(bb_list, target_positions_) < squared_cutoff){ return true; }