Author: bugman
Date: Fri Sep 19 09:56:34 2014
New Revision: 25909
URL: http://svn.gna.org/viewcvs/relax?rev=25909&view=rev
Log:
Simplified the atomic position averaging warning in the frame order analysis.
Instead of throwing a warning for each spin, one warning for all spins is now
given. This should
make the output a lot less verbose.
Modified:
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
Modified:
branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py?rev=25909&r1=25908&r2=25909&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/optimisation.py
Fri Sep 19 09:56:34 2014
@@ -247,6 +247,8 @@
atomic_pos = []
# Store the atomic positions.
+ ave_warning_spin_ids = []
+ ave_warning_num = None
for spin, spin_id in spin_loop(selection=domain_moving(), return_id=True):
# Skip deselected spins.
if not spin.select:
@@ -268,7 +270,11 @@
else:
# First throw a warning to tell the user what is happening.
if sim_index == None:
- warn(RelaxWarning("Averaging the %s atomic positions for the
PCS for the spin '%s'." % (len(spin.pos), spin_id)))
+ ave_warning_spin_ids.append(spin_id)
+ if ave_warning_num == None:
+ ave_warning_num = len(spin.pos)
+ elif ave_warning_num != len(spin.pos):
+ ave_warning_num = 'multiple'
# The average position.
ave_pos = zeros(3, float64)
@@ -278,6 +284,10 @@
# Store.
atomic_pos.append(ave_pos)
+
+ # Give a warning about the atomic position averaging.
+ if len(ave_warning_spin_ids):
+ warn(RelaxWarning("Averaging the %s atomic positions for the PCS for
the spins '%s'." % (ave_warning_num, ave_warning_spin_ids)))
# Convert to numpy objects.
atomic_pos = array(atomic_pos, float64)
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