Hi JD,
I added an 'altLocs' attribute to Residue that returns the set of altLocs, if any.  It will be in tonight's build.  The code to generate the set of altLocs is not long, namely:

set([a.altLoc for a in r.residues if a.altLoc.isalnum()])

I added it to the Residue class with the 'property' Python built-in function, i.e.:

Residue.altLocs = property(lambda r: set([a.altLoc for a in r.residues if a.altLoc.isalnum()]))

So you could do that yourself with other properties you would like Residues (etc.) to have.

--Eric

                        Eric Pettersen

                        UCSF Computer Graphics Lab

                        http://www.cgl.ucsf.edu

On Sep 8, 2009, at 10:35 AM, Jean Didier Pie Marechal wrote:

Hi again,

Would it be a great amount of extra work that the residue attributes count with one that returns whether a residue has one or more rotamer? That could return whether 0/1 (no multiple rotamer/multiple rotamers) or directly the number of rotamers present in the pdb.

That would eased some of the scripting we do.

 

Best,

JD

 



Dr. Jean-Didier Maréchal
Lecturer
Computational Biotechnological Chemistry @ Transmet
Unitat de Química Física
Departament de Química
Universitat Autònoma de Barcelona
Edifici C.n.
08193 Cerdanyola (Barcelona)
Tel: +34.935814936
e-mail: JeanDidier.Marechal@uab.es

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