Hi Troels,
This code will not work on Python 3. To make sure something will run,
try the command:
$ 2to3 -j 4 -w \
-f buffer \
-f idioms \
-f set_literal \
-f ws_comma \
-x except \
-x import \
-x imports \
-x long \
-x numliterals \
-x xrange \
specific_analyses/relax_disp/optimisation.py
This is from the docs/2to3_checklist document. The value of j can be
anything up to the number of CPUs and CPU cores + 1. This command
will change the file and you can then commit it. Here is a commit
example: http://article.gmane.org/gmane.science.nmr.relax.scm/20556.
Regards,
Edward
On 25 April 2014 19:15, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Fri Apr 25 19:15:29 2014
New Revision: 22860
URL: http://svn.gna.org/viewcvs/relax?rev=22860&view=rev
Log:
Fix for skipping grid search, when set parameter values are of dict() type.
Feature request: #3151, (https://gna.org/support/index.php?3151) - User
function to set the R20 parameters in the default grid search using the
minimum R2eff value.
Modified:
trunk/specific_analyses/relax_disp/optimisation.py
Modified: trunk/specific_analyses/relax_disp/optimisation.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/optimisation.py?rev=22860&r1=22859&r2=22860&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/optimisation.py (original)
+++ trunk/specific_analyses/relax_disp/optimisation.py Fri Apr 25 19:15:29
2014
@@ -394,6 +394,18 @@
inc[param_index] = 1
lower[param_index] = val
upper[param_index] = val
+
+ # Test if the value is a dict, for example for r2.
+ if type(val) == dict:
+ val_dic = val[r20_key]
+ if is_float(val_dic) and val_dic != 0.0:
+ # Printout.
+ print("The spin '%s' parameter %s '%s[%i]' is
pre-set to %s, skipping it in the grid search." % (spin_ids[si], r20_key,
param_name, param_index, val_dic))
+
+ # Turn of the grid search for this parameter.
+ inc[param_index] = 1
+ lower[param_index] = val_dic
+ upper[param_index] = val_dic
# The full grid size.
grid_size = 1
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Re: r22860 - /trunk/specific_analyses/relax_disp/optimisation.py