Hi Thomas, for a quick n'dirty look at coordinates would it makes sense to extend the label function in the gui and command line to include the coordinates as well. Seem like an oversight that this is not available more easily.
Carsten -----Original Message----- From: Thomas Holder [mailto:thomas.hol...@schrodinger.com] Sent: Thursday, February 25, 2016 1:58 PM To: Albert; Schubert, Carsten [JRDUS] Cc: pymol-users@lists.sourceforge.net Subject: Re: [PyMOL] how to get an atom coordinates information Hi Carsten & Albert, There actually is a function for getting the coordinates of a single atom. Example: PyMOL>print cmd.get_atom_coords('first (elem O)') Cheers, Thomas On 25 Feb 2016, at 09:54, Schubert, Carsten [JRDUS] <cschu...@its.jnj.com> wrote: > Albert, > > there is no command line tool for that purpose per se, however you can use > the iterate command for that purpose. > http://pymolwiki.org/index.php/Iterate#Example:_Get_coordinates > > > There are other ways to do this but this will get you going more quickly. > > -----Original Message----- > From: Albert [mailto:mailmd2...@gmail.com] > Sent: Thursday, February 25, 2016 12:48 PM > To: pymol-users@lists.sourceforge.net > Subject: [PyMOL] how to get an atom coordinates information > > Hello: > > I would like to know the XYZ information of a specific atom. I am just > wondering how can we do this? Is there any command line? > > thank you very much > > Albert -- Thomas Holder PyMOL Principal Developer Schrödinger, Inc. ------------------------------------------------------------------------------ Site24x7 APM Insight: Get Deep Visibility into Application Performance APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month Monitor end-to-end web transactions and take corrective actions now Troubleshoot faster and improve end-user experience. Signup Now! http://pubads.g.doubleclick.net/gampad/clk?id=272487151&iu=/4140 _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
