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 <hasu@xxxxxxxxxxxxxxxxx> 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: hasu@xxxxxxxxxxxxxxxxx
Date: July 26, 2011 6:47:49 PM GMT+02:00
To: relax-commits@xxxxxxx
Subject: r13900 - /branches/xyz/generic_fns/structure/main.py
Reply-To: relax-devel@xxxxxxx
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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Re: r13900 - /branches/xyz/generic_fns/structure/main.py