r11207 - /1.3/auto_analyses/dauvergne_protocol.py -- May 19, 2010 - 11:31

Author: bugman
Date: Wed May 19 11:31:30 2010
New Revision: 11207

URL: http://svn.gna.org/viewcvs/relax?rev=11207&view=rev
Log:
Added a maximum global iteration arg and check into the dauvergne_protocol.py 
module.

This was requested by Michael in the commit for r11194 at
https://mail.gna.org/public/relax-commits/2010-05/msg00022.html.


Modified:
    1.3/auto_analyses/dauvergne_protocol.py

Modified: 1.3/auto_analyses/dauvergne_protocol.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/auto_analyses/dauvergne_protocol.py?rev=11207&r1=11206&r2=11207&view=diff
==============================================================================
--- 1.3/auto_analyses/dauvergne_protocol.py (original)
+++ 1.3/auto_analyses/dauvergne_protocol.py Wed May 19 11:31:30 2010
@@ -155,14 +155,14 @@
 
 
 class dAuvergne_protocol:
-    def __init__(self, diff_model=None, mf_models=['m0', 'm1', 'm2', 'm3', 
'm4', 'm5', 'm6', 'm7', 'm8', 'm9'], local_tm_models=['tm0', 'tm1', 'tm2', 
'tm3', 'tm4', 'tm5', 'tm6', 'tm7', 'tm8', 'tm9'], pdb_file=None, 
seq_args=None, het_name=None, relax_data=None, unres=None, exclude=None, 
bond_length=None, csa=None, hetnuc=None, proton='1H', grid_inc=11, 
min_algor='newton', mc_num=500, user_fns=None, conv_loop=True):
+    def __init__(self, diff_model=None, mf_models=['m0', 'm1', 'm2', 'm3', 
'm4', 'm5', 'm6', 'm7', 'm8', 'm9'], local_tm_models=['tm0', 'tm1', 'tm2', 
'tm3', 'tm4', 'tm5', 'tm6', 'tm7', 'tm8', 'tm9'], pdb_file=None, 
seq_args=None, het_name=None, relax_data=None, unres=None, exclude=None, 
bond_length=None, csa=None, hetnuc=None, proton='1H', grid_inc=11, 
min_algor='newton', mc_num=500, max_iter=None, user_fns=None, conv_loop=True):
         """Perform the full model-free analysis protocol of d'Auvergne and 
Gooley, 2008b.
 
         @keyword diff_model:        The global diffusion model to optimise.  
This can be one of 'local_tm', 'sphere', 'oblate', 'prolate', 'ellipsoid', or 
'final'.
         @type diff_model:           str
-        @keyword mf_models:         The model-free models.  
+        @keyword mf_models:         The model-free models.
         @type mf_models:            list of str
-        @keyword local_tm_models:   The model-free models.  
+        @keyword local_tm_models:   The model-free models.
         @type local_tm_models:      list of str
         @keyword pdb_file:          The PDB file (set this to None if no 
structure is available).
         @type pdb_file:             None or str
@@ -190,6 +190,8 @@
         @type min_algor:            str
         @keyword mc_num:            The number of Monte Carlo simulations to 
be used for error analysis at the end of the analysis.
         @type mc_num:               int
+        @keyword max_iter:          The maximum number of iterations for the 
global iteration.  Set to None, then the algorithm iterates until convergence.
+        @type max_iter:             int or None.
         @keyword user_fns:          A dictionary of replacement user 
functions.  These will overwrite the standard user functions.  The key should 
be the name of the user function or user function class and the value should 
be the function or class instance.
         @type user_fns:             dict
         @keyword conv_loop:         Automatic looping over all rounds until 
convergence.
@@ -213,6 +215,7 @@
         self.grid_inc = grid_inc
         self.min_algor = min_algor
         self.mc_num = mc_num
+        self.max_iter = max_iter
         self.conv_loop = conv_loop
 
         # User variable checks.
@@ -532,6 +535,11 @@
         print("# Convergence tests #")
         print("#####################\n\n")
 
+        # Maximum number of iterations reached.
+        if self.round > self.max_iter:
+            print("Maximum number of global iterations reached.  Terminating 
the protocol before convergence has been reached.")
+            return True
+
         # Convergence flags.
         chi2_converged = True
         models_converged = True