Author: bugman
Date: Tue Aug 26 17:49:16 2014
New Revision: 25300
URL: http://svn.gna.org/viewcvs/relax?rev=25300&view=rev
Log:
Major bugfix for the frame order auto-analysis.
The algorithm of using a PCS data subset of a few selected residues to find an
initial parameter
estimate followed by using all PCS data was badly implemented. The use of the
PCS subset caused
most spin systems to be deselected, however they remained deselected once all
data was being used.
So the result was that only the spin subset was ever being used in the analysis.
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=25300&r1=25299&r2=25300&view=diff
==============================================================================
--- branches/frame_order_cleanup/auto_analyses/frame_order.py (original)
+++ branches/frame_order_cleanup/auto_analyses/frame_order.py Tue Aug 26
17:49:16 2014
@@ -44,6 +44,7 @@
from lib.io import open_write_file
from lib.order.order_parameters import iso_cone_theta_to_S
from lib.text.sectioning import section, subsection, title
+from pipe_control.mol_res_spin import return_spin, spin_loop
from pipe_control.pipes import get_pipe
from pipe_control.structure.mass import pipe_centre_of_mass
from prompt.interpreter import Interpreter
@@ -536,6 +537,17 @@
# 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)
+ print spin_id
+ print spin_orig
+ print spin
+
+ # Reset the spin selection.
+ spin.select = spin_orig.select
+
# Minimise (for the full data set).
opt = self.opt_full
for i in opt.loop_min():
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