Hi Ian,
Thanks for your helpful analysis. There are now updated versions of the
source code and the documentation at:
ftp://ftp.ccp4.ac.uk/ccp4/6.0.2/patches/mtz2various-r1_130.f
ftp://ftp.ccp4.ac.uk/ccp4/6.0.2/patches/mtz2various-r1_39.html
or via the Problems Pages. In particular:
1. The foo.ins stub at the top of the output has been removed, as have
the additional "FREE"s.
2. The automatic scaling that was used for the FSQUARED option has been
extended to the I option. This can be overridden by the SCALe keyword.
3. The option "LABIN I=I SIGI=SIGI" does in fact write out the
intensities, and can be used instead of the FSQUARED option. The output
was mis-labelled "HKLF 3" and I've corrected that.
4. Some tidying of the documentation.
Cheers
Martyn
On Mon, 2007-03-05 at 13:15 +0000, Ian J. Tickle wrote:
> Martyn, sorry yes you're quite right, I should have submitted a proper bug report, consider this to be it.
>
> What's needed is a way to read an MTZ file with h, k, l, I, SIGI, FREE and to write same in _strict_ Shel-X format:
>
> - There must be NO header info written to the file (i.e. first line is first refln), and NO additional text (e.g. 'FREE') on the lines (same applies to all options that write Shel-X format output).
>
> - I would suggest multiplying I & SIGI by 10 (or user-supplied scale factor) and writing out as nearest integers; this will reduce the chance of overflowing the format (leaving out the dec. pt. gives you one more column to play with which might make all the difference!).
>
> All other problems with mtz2various I think lie with the documentation:
>
> - The program uses labels I & SIGI not IP & SIGIP as stated (standard output also needs to be changed).
>
> - The program states that if I SIGI is input then the same is output; this is what is desired but not what currently happens (F's are written). It's possible of course that the option to write F's is still needed, in which case there needs to be a way of specifying this.
>
> - The user should be very strongly discouraged from re-squaring the F's from Truncate (possibly even by removing the FSQUARED option completely: but at present this is the only way of getting the desired output).
>
> - The bit about having the FREE text there to allow extraction of test set reflns, should be changed to "use 'grep -e -1$ file' to extract ...".
>
> - Possibly additional suggestions from others.
>
> Cheers
>
> -- Ian
>
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