Hi Ed,
I just updated my 1.2 version of relax so bug 11378 is solved.
I ran the test-suite and found out that solving this bug caused the
angles test to fail :
Angle calculation tests:
The user function angles()
.......................................................... [ Failed ]
In the angles test, a pDB is read. Here are the lines :
# Read a PDB file.
self.relax.interpreter._PDB.pdb(run, file='test.pdb',
dir=sys.path[-1] + '/test_suite/data', model=1, heteronuc='N', proton='H')
I don't have time right now to take a look at this...
Do you have any idea ?
Ciao !
Séb :)
edward@xxxxxxxxxxxxx wrote:
Author: bugman
Date: Thu Mar 27 11:23:55 2008
New Revision: 5235
URL: http://svn.gna.org/viewcvs/relax?rev=5235&view=rev
Log:
Fix for bug #11378 (https://gna.org/bugs/?11378).
This bug was reported by Ryan Hoffman (https://gna.org/users/rydog).
The fix was to set the xh_vect variable to None rather than deleting it when
the proton or
heteronucleus is not found by the pdb() user function, and to also deselect
that spin.
Modified:
1.2/generic_fns/pdb.py
Modified: 1.2/generic_fns/pdb.py
URL:
http://svn.gna.org/viewcvs/relax/1.2/generic_fns/pdb.py?rev=5235&r1=5234&r2=5235&view=diff
==============================================================================
--- 1.2/generic_fns/pdb.py (original)
+++ 1.2/generic_fns/pdb.py Thu Mar 27 11:23:55 2008
@@ -287,9 +287,10 @@
# Average the vectors and convert xh_vect from an array of vectors to a vector.
for i in xrange(len(self.relax.data.res[self.run])):
- # No vectors.
+ # No vectors - deselect the residue.
if self.relax.data.res[self.run][i].xh_vect[0] == None:
- del self.relax.data.res[self.run][i].xh_vect
+ self.relax.data.res[self.run][i].xh_vect = None
+ self.relax.data.res[self.run][i].select = 0
continue
# Average vectors.
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Re: r5235 - /1.2/generic_fns/pdb.py