[buster-discuss] [EXTERNAL] Re: Documentation on some commandline options for refine

[Clemens Vonrhein]

Hi Robert,

as a small addition: BUSTER (and the interfaces "refine" and
"aB_autorefine") changes permanently - so it could be a good idea to
review the need and logic behind some existing arguments and settings
when moving from one (older) system to another (newer) one.

We would always recommend using "aB_autorefine" as a starting point
for refinement if you want to see what some simple defaults could
do. Changing some individual restraint weights might have the desired
effect, but could alter e.g. the automatic X-Ray weight adjustment if
not handled carefully.

Anyway, just to say: if users feel the need to move away from running
BUSTER with (basically) all defaults, we would definitely like to hear
about the exact reasons, effects and specific conditions: it would
help us to see where BUSTER and/or documentation could be improved :-)

Cheers

Clemens

On Tue, Sep 23, 2025 at 12:45:58PM +0000, Robert Oeffner via buster-discuss wrote:
> Thank you.
> 
> Robert
> 
> -----Original Message-----
> From: BUSTER Developers <buster-discuss at globalphasing.com>
> Sent: 23 September 2025 12:10
> To: Robert Oeffner <robert.oeffner at astx.com>
> Cc: buster-discuss at globalphasing.com
> Subject: [EXTERNAL] Re: [buster-discuss] Documentation on some commandline options for refine
> 
> Dear Robert,
> 
> On Tue, Sep 23, 2025 at 10:51:49AM +0000, Robert Oeffner via buster-discuss wrote:
> > Dear Buster developers,
> >
> > At my work I am porting an in-house wrapper script for buster into a python script. To that end I am reading up on some of the command line options that we use. But I fail to find documentation for some of the options such as "wtors=<float>", "-n <int>" and "-N <int>", which is part of the commandline options that we supply to the refine program. I guess the above options are torsion restrant weight, nsmall and nbig although I am not sure.
> >
> > Would you be able to point me to documentation about this? I have been
> > looking at BUSTER Documentation :
> > Usage<https://www.globalphasing.com/buster/manual/autobuster/manual/au
> > toBUSTER4.html#refine_args_r> BUSTER Documentation : Appendix
> > 1<https://www.globalphasing.com/buster/manual/autobuster/manual/append
> > ix1.html> DocumentationTopPage -
> > Kwiki<https://www.globalphasing.com/buster/wiki/index.cgi?Documentatio
> > nTopPage>
> > but to no avail.
> >
> > Many thanks,
> >
> > Robert
> 
> The wtors variable refers to the (relative) weight for the torsion terms in the geometry part of the total function that is being optimised. It is the same as GeometryWeight_torsion (see [1] and [2]).
> As you can see the default is 2.0. It is rarely changed.
> 
> 
> Hope this helps,
> 
> ClAuS (for BUSTER Developers)
> 
> [1] Section 3 of https://www.globalphasing.com/buster/manual/autobuster/manual/autoBUSTER6.html#parameters
> [2] https://www.globalphasing.com/buster/manual/autobuster/manual/appendix1.html#SetvarParameter_GeometryWeight_torsion
> 
> 
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-- 

*--------------------------------------------------------------
* Clemens Vonrhein, Ph.D.     vonrhein AT GlobalPhasing DOT com
* Global Phasing Ltd., 9 Journey Campus, Castle Park 
* Cambridge CB3 0AX, UK                   www.globalphasing.com
*--------------------------------------------------------------