From ce6dc9008ee4f611c776df5ffe4a1dfdf10fca7f Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 30 Mar 2016 15:27:25 +0200
Subject: [PATCH] Forgot to update the actual_positions variable when handling
last residue in CCD iteration
---
loop/src/ccd.cc | 5 ++++-
1 file changed, 4 insertions(+), 1 deletion(-)
diff --git a/loop/src/ccd.cc b/loop/src/ccd.cc
index a4aab643..ed8cf59f 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;
}
--
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