Author: bugman
Date: Sat Sep 27 17:41:49 2014
New Revision: 26092
URL: http://svn.gna.org/viewcvs/relax?rev=26092&view=rev
Log:
Possible fixes for the frame order auto-analysis.
This is just in case a user decides to not perform the optimisation starting
with a PCS subset. In
this case, the analysis will now execute correctly.
Modified:
branches/frame_order_cleanup/auto_analyses/frame_order.py
Modified: branches/frame_order_cleanup/auto_analyses/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/auto_analyses/frame_order.py?rev=26092&r1=26091&r2=26092&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Sat Sep 27
17:41:49 2014
@@ -942,23 +942,23 @@
# Perform the optimisation.
self.interpreter.minimise.execute(min_algor=opt.get_min_algor(i),
func_tol=opt.get_min_func_tol(i), max_iter=opt.get_min_max_iter(i))
- # Copy the PCS data.
- self.interpreter.pcs.copy(pipe_from=self.data_pipe_full,
pipe_to=self.pipe_name_dict[model])
-
- # Reset the selection status.
- for spin, spin_id in spin_loop(return_id=True,
skip_desel=False):
- # Get the spin from the original pipe.
- spin_orig = return_spin(spin_id=spin_id,
pipe=self.data_pipe_full)
-
- # Reset the spin selection.
- spin.select = spin_orig.select
+ # Printout.
+ subsubtitle(file=sys.stdout, text="Optimisation using the full
data set")
+
+ # Copy the PCS data.
+ self.interpreter.pcs.copy(pipe_from=self.data_pipe_full,
pipe_to=self.pipe_name_dict[model])
+
+ # Reset the selection status.
+ for spin, spin_id in spin_loop(return_id=True, skip_desel=False):
+ # Get the spin from the original pipe.
+ spin_orig = return_spin(spin_id=spin_id,
pipe=self.data_pipe_full)
+
+ # Reset the spin selection.
+ spin.select = spin_orig.select
# Optimisation using the full data set.
opt = self.opt_full
if opt != None:
- # Printout.
- subsubtitle(file=sys.stdout, text="Optimisation using the full
data set")
-
for i in opt.loop_min():
# The numerical optimisation settings.
self.interpreter.frame_order.quad_int(opt.get_min_quad_int(i))
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