Ok, I've reverted to the original behaviour while still fixing the bug (https://gna.org/bugs/?11378). So now if relax doesn't find the relevant atoms for the XH vector, the spin is deselected and the 'xh_vect' structure is non-existent for that spin. The bug is fixed, and the test-suite passes.
Cheers, Edward On Thu, Mar 27, 2008 at 4:56 PM, Sébastien Morin <[EMAIL PROTECTED]> wrote: > 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 :) > > > > > > > [EMAIL PROTECTED] 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. > > > > > > _______________________________________________ > > relax (http://nmr-relax.com) > > > > This is the relax-commits mailing list > > [EMAIL PROTECTED] > > > > To unsubscribe from this list, get a password > > reminder, or change your subscription options, > > visit the list information page at > > https://mail.gna.org/listinfo/relax-commits > > > > > > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
