On Wednesday, 02 August, 2017 16:12:30 Edwin Pozharski wrote:
> Just to clarify, how do you use the extra columns in this scenario? My
> suggestion was to have the output file that includes only the map
> coefficient columns, so you still can look at the map. IIRC, FP/SIGFP
> columns from refmac output are actually modified from the input (scaled
> with Boverall), so it was not recommended to use refmac output as input of
> any kind.
The scaled Fs are useful to recalculate R as a function of whatever, and
to calculate alternative R values (e.g. for Hamilton R test or comparison
to shelxl R1 R2). It's nice to carry though DANO and SIGDANO so that one
can generate anomalous maps. In general I'd rather err on the side of
including everything rather than discarding something that may be useful
later. In any case it's trivial to run one additional script to filter
unwanted columns if file size really is a controlling factor.
Ethan
>
> Also, to provide context, my comment resulted from dealing with a large
> chunk of data that included ~200 output mtz files - which is Gb-sized
> tarball that had to be uploaded/downloaded. Not the end of the world, but
> cutting it in half seemed like a good idea at the time. :) Not hard to
> script that, of course.
>
> I am not necessarily advocating for skinny files to be the default, but as
> it stands, refmac/buster/phenix do not even provide the option of doing it
> (It's entirely possible that I am wrong here on specifics and will get
> corrected by Garib, Gerard and Pavel).
>
> Cheers,
>
> Ed.
>
> Edwin Pozharski, PhD, Assistant Professor
> University of Maryland, Baltimore
> ----------------------------------------------
> When the Way is forgotten duty and justice appear;
> Then knowledge and wisdom are born along with hypocrisy.
> When harmonious relationships dissolve then respect and devotion arise;
> When a nation falls to chaos then loyalty and patriotism are born.
> ------------------------------ / Lao Tse /
--
Ethan A Merritt
Biomolecular Structure Center, K-428 Health Sciences Bldg
MS 357742, University of Washington, Seattle 98195-7742
