[Dock-fans] bugfix.1

[Scott Brozell]

Hi,

Ensure all cliques are examined as orients including the last one.
See also
http://blur.compbio.ucsf.edu/pipermail/dock-fans/2007-March/000933.html


********>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.