Author: bugman
Date: Fri Sep 19 12:04:28 2014
New Revision: 25919
URL: http://svn.gna.org/viewcvs/relax?rev=25919&view=rev
Log:
Improvements for the frame order overfit_deselect() API method.
Three changes have been made: The print statements have been converted to
RelaxWarnings; the spin
IDs or spin ID pairs are now stored in a list and one RelaxWarning for the
missing PCS data and one
for the missing RDC data is now given; and the verbose flag is now used to
determine if a
RelaxWarning will be given.
Modified:
branches/frame_order_cleanup/specific_analyses/frame_order/api.py
Modified: branches/frame_order_cleanup/specific_analyses/frame_order/api.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/api.py?rev=25919&r1=25918&r2=25919&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/api.py
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/api.py Fri Sep
19 12:04:28 2014
@@ -656,16 +656,22 @@
return
# Loop over spin data, checking for PCS data.
+ ids = []
for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
if not hasattr(spin, 'pcs'):
- print("No PCS data is present, deselecting the spin '%s'." %
spin_id)
spin.select = False
+ ids.append(spin_id)
+ if verbose and len(ids):
+ warn(RelaxWarning("No PCS data is present, deselecting the spins
%s." % ids))
# Loop over the interatomic data containers, checking for RDC data.
+ ids = []
for interatom in interatomic_loop(selection1=domain_moving()):
if not hasattr(interatom, 'rdc'):
- print("No RDC data is present, deselecting the interatomic
data container between spins '%s' and '%s'." % (interatom.spin_id1,
interatom.spin_id2))
interatom.select = False
+ ids.append("%s - %s" % (interatom.spin_id1,
interatom.spin_id2))
+ if verbose and len(ids):
+ warn(RelaxWarning("No RDC data is present, deselecting the
interatomic data containers between spin pairs %s." % ids)
def return_error(self, data_id):
_______________________________________________
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
