[MMTK] <DKIM> Write b-factor values in pdb

Konrad Hinsen research at khinsen.fastmail.net
Wed Sep 17 06:47:49 UTC 2014

Enrico Guarnera writes:

 > This is not what I asked but thanks for the attempt. I would like
 > to use the writeToFile function of mmtk, apparently one can modify
 > some "temperature_factor" property of the atoms so that when
 > writing to a pdb the b-factor column gets them. It's just that I
 > could not figure how to change that atom property.

It's an ordinary Python attribute on the atom object, so all it takes
is something like

   atom.temperature_factor = 1.5

Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
ORCID: http://orcid.org/0000-0003-0330-9428
Twitter: @khinsen

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