********>Bugfix 1: Author: Demetri Moustakas and Scott Brozell Date: posted on dock-fans on March 5, 2007; reported on January 31, 2007 Program: dock Description: for ligand orienting the last clique was not being used. This bug was introduced before version 5.2.0. Fix: make the following changes to the files src/dock/orient.cpp and install/test/ligand_orienting/orient2.dockout.save ------------------------------------------------------------------------- *** src/dock/orient.cpp 15 Dec 2006 01:34:40 -0000 1.11.2.2 --- src/dock/orient.cpp 1 Feb 2007 06:10:04 -0000 *************** *** 1487,1494 **** current_clique++; if ((current_clique == max_orients) ! || (current_clique == cliques.size() - 1)) last_orient_flag = true; else{ last_orient_flag = false; --- 1493,1502 ---- current_clique++; + // DTM - ensure all cliques are examined as + // orients including the last one - 1/30/07 if ((current_clique == max_orients) ! || (current_clique == cliques.size())) last_orient_flag = true; else{ last_orient_flag = false; =================================================================== *** install/test/ligand_orienting/orient2.dockout.save 15 Dec 2006 01:34:21 -0000 1.5.2.1 --- install/test/ligand_orienting/orient2.dockout.save 27 Jul 2007 00:39:30 -0000 *************** *** 67,74 **** Elapsed time for docking: 0 seconds Anchors: 1 ! Orientations: 35 ! Conformations: 35 --- 67,74 ---- Elapsed time for docking: 0 seconds Anchors: 1 ! Orientations: 36 ! Conformations: 36 -------------------------------------------------------------------------- Workaround: none.