Author: bugman
Date: Fri Sep 12 17:13:19 2014
New Revision: 25805
URL: http://svn.gna.org/viewcvs/relax?rev=25805&view=rev
Log:
Modified the pivot position checking in
specific_analyses.frame_order.data.generate_pivot().
Now the pivot is shifted to be within the limits shrunk by 100 Angstrom. This
allows any PDB
representation created by the frame_order.pdb_model user function to be within
the PDB limits.
Modified:
branches/frame_order_cleanup/specific_analyses/frame_order/data.py
Modified: branches/frame_order_cleanup/specific_analyses/frame_order/data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/data.py?rev=25805&r1=25804&r2=25805&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/data.py
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/data.py Fri Sep
12 17:13:19 2014
@@ -172,17 +172,17 @@
# Check each coordinate.
out = False
for i in range(3):
- if pivot[i] <= -1000.0:
- pivot[i] = -950.0
+ if pivot[i] <= -900.0:
+ pivot[i] = -900.0
out = True
- elif pivot[i] > 10000.0:
- pivot[i] = 9500.0
+ elif pivot[i] > 9900.0:
+ pivot[i] = 9900.0
out = True
# Failure.
if out:
new_pivot = "[%.3f, %.3f, %.3f]" % (pivot[0], pivot[1], pivot[2])
- warn(RelaxWarning("The pivot point %s is outside of the PDB
coordinate limits of [-999.999, 9999.999], shifting to %s." % (orig_pivot,
new_pivot)))
+ warn(RelaxWarning("The pivot point %s is outside of the PDB
coordinate limits of [-999.999, 9999.999], less a 100 Angstrom buffer, shifting
to %s." % (orig_pivot, new_pivot)))
# Return the pivot.
return pivot
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