Hi Edward,
Now the test passes for reading the xyz file and loading the spins.
But there is a problem for loading the spins in the pdb file. The
reason is in the generic_fns/structure/main.py function load_spins.
We added a check to see whether the residue name exists or not. When
not, it will add one. And I found this rises the problem now for
loading the spins of a pdb file properly. Do you have a idea how to
solve it?
Best,
Han
Begin forwarded message:
From: [email protected]
Date: July 26, 2011 6:47:49 PM GMT+02:00
To: [email protected]
Subject: r13900 - /branches/xyz/generic_fns/structure/main.py
Reply-To: [email protected]
Author: han87
Date: Tue Jul 26 18:47:49 2011
New Revision: 13900
URL: http://svn.gna.org/viewcvs/relax?rev=13900&view=rev
Log:
Changing the code in the generic_fns/structure/main.py
For printing out of modified spins, a test to check whether the
spin_name exists or not is added.
Modified:
branches/xyz/generic_fns/structure/main.py
Modified: branches/xyz/generic_fns/structure/main.py
URL: http://svn.gna.org/viewcvs/relax/branches/xyz/generic_fns/
structure/main.py?rev=13900&r1=13899&r2=13900&view=diff
======================================================================
========
--- branches/xyz/generic_fns/structure/main.py (original)
+++ branches/xyz/generic_fns/structure/main.py Tue Jul 26 18:47:49
2011
@@ -602,7 +602,10 @@
# Print out of modified spins.
if verbosity:
- print(("Extracted " + str(spin.num) + "-" + str
(attached_name) + " vectors for " + repr(id) + '.'))
+ if spin.name:
+ print(("Extracted " + spin.name + "-" + str
(attached_name) + " vectors for " + repr(id) + '.'))
+ else:
+ print(("Extracted " + str(spin.num) + "-" + str
(attached_name) + " vectors for " + repr(id) + '.'))
# Right, catch the problem of missing vectors to prevent
massive user confusion!
if no_vectors:
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