Author: bugman
Date: Thu Mar 5 15:05:28 2015
New Revision: 27784
URL: http://svn.gna.org/viewcvs/relax?rev=27784&view=rev
Log:
Improved the RelaxError message from the RDC assembly function when unit
vectors are None.
Modified:
trunk/pipe_control/rdc.py
Modified: trunk/pipe_control/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/rdc.py?rev=27784&r1=27783&r2=27784&view=diff
==============================================================================
--- trunk/pipe_control/rdc.py (original)
+++ trunk/pipe_control/rdc.py Thu Mar 5 15:05:28 2015
@@ -1145,6 +1145,12 @@
# Calculate the RDC dipolar constant (in Hertz, and the 3 comes
from the alignment tensor), and append it to the list.
rdc_const.append(3.0/(2.0*pi) * dipolar_constant(g1, g2,
interatom.r))
+ # Sanity check, to prevent cryptic Python errors.
+ indices = []
+ for i in range(len(unit_vect[-1])):
+ if unit_vect[-1][i] == None:
+ raise RelaxError("Unit vectors of None have been detected
between the spins '%s' and '%s' %s." % (interatom.spin_id1, interatom.spin_id2,
unit_vect[-1]))
+
# Store the measured J coupling.
if opt_uses_j_couplings():
j_couplings.append(interatom.j_coupling)
@@ -1152,11 +1158,6 @@
# Fix the unit vector data structure.
num = None
for rdc_index in range(len(unit_vect)):
- # Sanity check, to prevent cryptic Python errors.
- for i in range(len(unit_vect[rdc_index])):
- if unit_vect[rdc_index][i] == None:
- raise RelaxError("Unit vectors of None have been detected.")
-
# Convert to numpy structures.
unit_vect[rdc_index] = array(unit_vect[rdc_index], float64)
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
