Dear Claus,
Thank you very much for this patch. We will install it, and I hope CCP4
will install it quickly as well ;-). Still I do not understand why
sftools has all symmetry operations hardcoded, while most other programs
use the CCP4 libraries. In that way, sftools would always be up to date
and would not need to be patched.
Best,
Herman
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of
Claus Flensburg
Sent: Wednesday, September 01, 2010 1:18 PM
To: [log in to unmask]
Subject: Re: [ccp4bb] Sftools can not handle non-standard settings?
Dear Herman,
please find attached a patch for sftools that will add support for the
following non-standard space group settings:
A2, C21, I21, P2122, P2212, P21221, P22121
Note: the number for I21 follows the upcomming change to
syminfo.lib: 3004 -> 5005.
diffstat -p0 <
CCP4-20091104-src-sftools_-sftools.f-Add-some-non-standard-spgrps-v1.pat
ch
src/sftools_/sftools.f | 52
++++++++++++++++++++++++++++++++-----------------
1 files changed, 35 insertions(+), 17 deletions(-)
The patch applies equally well to series-6_1 and trunk.
Regards,
ClAuS
P.S. After applying the patch and compiling sftools, you can use it in
BUSTER with this command line option:
% refine autoBUSTER_Exe_sftools=/path/to/patched-sftools/sftools ...
On Wed, Sep 01, 2010 at 12:29:55PM +0200,
[log in to unmask] wrote:
> Dear CCP4,
>
> In our automated data processing and refinement pipeline, phaser
> sometimes comes up with solutions in non-standard settings (e.g. P 21
> 2 21). These solutions subsequently fail in autobuster and it turned
> out that this is because autobuster invokes sftools and sftools
> apparently is not able to handle non-standard settings.
>
> I am really puzzled. We upgraded to the latest CCP4 version (6.1.13)
> and the symmetry libraries have P 21 2 21 (space group 2018) in them.
> Other programs like reindex and coot handle this setting without any
problems.
> Is sftools still supported by ccp4, or should we ask the buster people
> to switch to some other program?
>
> Thank you for your help,
> Herman Schreuder
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