Skip to content
Snippets Groups Projects
Commit ce6dc900 authored by Studer Gabriel's avatar Studer Gabriel
Browse files

Forgot to update the actual_positions variable when handling last residue in CCD iteration

parent 4fc775e4
No related branches found
No related tags found
No related merge requests found
......@@ -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;
}
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment