Hi Edward,
ok, I will have a look. I think the problem is that the
return_residue function does not work properly. I hope the 1.3 line
has already solved this problem.
Best,
Han
On Jul 27, 2011, at 12:04 PM, Edward d'Auvergne wrote:
Hi Han,
I think you'll need to merge the 1.3 line changes into your branch to
root out this problem. That will simplify the amount of changed code
to search for the problem. If you don't know how to do this, see
section 9.5 of the relax manual for details
(http://www.nmr-relax.com/manual/1.3/9_5_Branches.html). Note that
svnmerge for the xyz branch has already been initialised.
Regards,
Edward
On 27 July 2011 11:52, Edward d'Auvergne <[email protected]> wrote:
Hi,
This seems quite strange. When running the test suite, the system
tests have 11 failures and 44 errors. There appears to be a problem
whereby all spins are being put into the first residue. I.e.
multiple
residues are no longer supported. This will require a bit of
digging.
Regards,
Edward
On 26 July 2011 18:57, Han Sun <[email protected]> wrote:
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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