Re: r11061 - /branches/bieri_gui/gui_bieri/controller.py -- April 13, 2010

It would be the best to store results of each iterations inconvergence(). I already had a couple of cases / models that neverconverged. Predominately, these were molecules with a high degree omotion. For example there was a peptide (40 residues), where none of themodels converged after 20 iterations, so I aborted them. The diffusiontensor fits well so I thought that's alright. I heard from other peoplethat they also stop their calculation after 20 iterations. Neverthelessand surprisingly, the model wich was selected for S2 (And the rest) waslocal tm - possible?

But in general I like the idea to compare the minimization of all theiterations, as you suggested. I still would set a maximum of 20 (or 30)iterations to avoid calculations over several days. Another benefit isthat we are able to update the progress bar.



Edward d'Auvergne wrote:

Hi Michael,

We could add an arg to limit the number of iterations, but I think
there is a much better way.  The problem of iterating forever is
because of circling around the minimum (not the optimisation minimum
but Occam's razor, as described in equation (14) of my 2007 paper
http://www.nmr-relax.com/refs.html).  Currently only the current to
previous iterations are compared, but some people have encountered a 3
iteration cycle.  Even larger looping might occur.  Note that the
repeated position in this cycle is identical to one of the previous.
So we should really store all of the required info in the
convergence() method of auto_analyses/dauvergne_protocol.py and check
the current against all iterations.

If one of these converged loops has not been reached after 20
iterations, then either the system is complex but will still soon
converge, or something is seriously, very seriously wrong.  The model
should be deselected and the user told of its total failure.  My
experience is that after 20, convergence has been reached.  But I
think we should allow more before termination, as the termination is a
sign that something is sick.

If we catch the large iteration circling about Occam's razor and
terminate, do you think we would need a maximum iteration termination
point and subsequent global model elimination?  Have you encountered
such a non-cycling, infinite looping?

Regards,

Edward




On 12 April 2010 03:02,  <michael.bieri@xxxxxxxxxxxxx> wrote:

Author: michaelbieri
Date: Mon Apr 12 03:02:19 2010
New Revision: 11061

URL: http://svn.gna.org/viewcvs/relax?rev=11061&view=rev
Log:
The relaxGUI controller updates its progress bar using informations from the 
status singleton during model-free analysis.

Currently, there is a maximum of iterations set for models 1 - 5. This also 
has to be set in the dauvergne_protocol.py script. Edward, what do you think 
about limiting to 20 iterations?

Modified:
   branches/bieri_gui/gui_bieri/controller.py

Modified: branches/bieri_gui/gui_bieri/controller.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/controller.py?rev=11061&r1=11060&r2=11061&view=diff
==============================================================================
--- branches/bieri_gui/gui_bieri/controller.py (original)
+++ branches/bieri_gui/gui_bieri/controller.py Mon Apr 12 03:02:19 2010
@@ -142,13 +142,50 @@

    def __init__(self,aWxTextCtrl):
        self.out=aWxTextCtrl
+        self.status = Status()

+    def limit_entries(self):
+        """ Function to overcome feedback problem of wx.CallAfter() 
command"""
+
+        # Maximum allowed number of lines in log window.
+        max_entries = 10000
+
+        # read number of lines in log window.
+        total_entries = self.out.log_panel.GetNumberOfLines()
+
+        # Shift entries backwards if maximum of line exeeded.
+        if total_entries > max_entries:
+            # Reset log window entries
+            new_entries = 'Refreshing log window...\n\n'
+            self.out.log_panel.SetValue(new_entries)

    def write(self,string):
-        global progress

        # Limit panle entries to max_entries Lines.
        wx.CallAfter(self.limit_entries)
+
+        # Update Gauge (Progress bar).
+        # Local tm model:
+        if self.status.dAuvergne_protocol.diff_model == 'local_tm':
+            # Current model.
+            no = self.status.dAuvergne_protocol.current_model[2:]
+            no = int(no)
+
+            # Total selected models.
+            total_models = 
len(self.status.dAuvergne_protocol.local_mf_models)
+
+            # update Progress bar.
+            wx.CallAfter(self.out.progress_bar.SetValue, 
(100*no/total_models))
+
+        # Sphere to Ellipsoid Models.
+        if self.status.dAuvergne_protocol.diff_model in ['sphere', 
'prolate', 'oblate', 'ellipsoid']:
+            # Determine actual round (maximum is 20).
+            wx.CallAfter(self.out.progress_bar.SetValue, 
(100*(self.status.dAuvergne_protocol.round-1)/20))
+
+        # Final analysis.
+        if self.status.dAuvergne_protocol.diff_model == 'final':
+            mc_simulation = self.status.mc_number
+

        # Add new output.
        wx.CallAfter(self.out.log_panel.AppendText, string)


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Re: r11061 - /branches/bieri_gui/gui_bieri/controller.py

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