---------- Forwarded message ----------
From: "Andreas Warnecke" <4ndreas.warne...@gmail.com>
Date: Jul 14, 2014 1:03 AM
Subject: Re: [PyMOL] How to show atom index or atom serial when clicking on
an atom?
To: "Jose Borreguero" <borregu...@gmail.com>
Cc:
minor amendment, changin the iterate line to:
cmd.iterate(sele, 'stored.macroname="/%s/%s/%s/%s`%s/%s`%s" %(model, segi,
chain, resn, resi, name, alt)')
will break it down to atom name and alternative (if present).
On Mon, Jul 14, 2014 at 12:54 AM, Andreas Warnecke <
4ndreas.warne...@gmail.com> wrote:
> Hej Jose,
>
> This script may do what you need. The core is to use iterate over the
> different identifiers. I'm not sure if there's a more convenient way,
> though.
>
>
> ################################################################################
> python
> def get_macro_name(sele):
> '''
> will return the atom macro name of the first atom in selection
> accepts non-macro selection style only
> '''
> from pymol import stored
> # name macro
> try:
> sele='first (%s)'%sele # reduce sele to one atom
> stored.macroname=''
> cmd.iterate(sele, 'stored.macroname="/%s/%s/%s/%s`%s/" %(model,
> segi, chain, resn, resi)')
> return stored.macroname
> except:
> raise Exception(("Invalid selection:\n#####\n"
> "Error in get_resi_macro_name\n#####"))
> python end
>
> print get_macro_name('resi 1 and name CA') # example
>
> ################################################################################
>
> Hope this helps,
>
> Andreas
>
>
> On Mon, Jul 14, 2014 at 12:28 AM, Jose Borreguero <borregu...@gmail.com>
> wrote:
>
>> Dear pymol users,
>>
>> When I click in an atom (mouse->selection mode->atoms) I get the
>> /chain_name/residue_name/atom_name info string. Is there a way to output
>> the atom serial or atom index?
>> My molecule has atoms with duplicate names within the same residue, so
>> the info string chain_name/residue_name/atom_name does not uniquely
>> identify an atom. I need to see the atom index or atom serial.
>>
>> Thanks in advance for your help!
>> -Jose
>>
>>
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>>
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>
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