Dear Tobias,
What exactly do you mean with "I can't get it to work" ? Do you get an
error message or does the program simply compare the 100 SHELXD
substructures against an ever-extending unique set (hence ignoring the
command)?
I just checked myself with the Linux version 0.17.3 (which is the one
you are using, I suppose) - it works in my hands. Using a thaumatin test
structure, my input script looks like yours in principle, with
"restrain_comp" in the last line (5th command).
To trace the error, please inspect your logfile:
1. Check that the "restrain comp" command appears in the "STDIN >>>"
echo line
2. Check that in the recapitulation of recognized commands, "REFERENCE
CHECK" is written as comparison mode.
3. If conditions 1. and 2. are true, the evaluation of substructures
should just show the site position evaluation for every SHELXD trial,
but not the extending "unique site" lists with the star-symbol (***)
scoring for instances of agreements.
Are you comparing against a PDB file with a single substructure or
against one with a complete, refined, protein structure? If the latter
is the case, your read_sol line should read (e.g.):
read_sol REFI 1.0 name.pdb 18 SE
(an additional element argument appended to the command line)
I hope these comments can help you.
Kind regards,
Fabio
Subject: [ccp4bb] sitcom
Date: Mon, 18 Nov 2013 16:15:53 +0100
From: Tobias Weinert <tobias.wein...@psi.ch>
Reply-To: Tobias Weinert <tobias.wein...@psi.ch>
To: CCP4BB@JISCMAIL.AC.UK
Dear all,
i am trying to compare a set of solutions from shelxd against the
correct solution and not against the generated “unique set" with
sitcom my input file looks like this:
unit_cell XXX
space_group XXX
read_sol SOLUTION 1.0 sites.pdb 18
read_set LIST 0.1 try1_fa.lst 100 18
now i tried to add the restrain_comp keyword but i can’t get it to work.
thank you very much for your help,
Tobias
--
Dr. rer. nat. Fabio Dall'Antonia
European Molecular Biology Laboratory c/o DESY
Notkestraße 85, Bldg. 25a
D-22603 Hamburg
phone: +49 (0)40 89902-178
fax: +49 (0)40 89902-149
e-mail: fabio.dallanto...@embl-hamburg.de
