Fwd: r13900 - /branches/xyz/generic_fns/structure/main.py -- July 26, 2011 - 18:53

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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