It is one of the nightmares of converting between software packages,
espec. those that use a formated ASCII file to record numbers.
scalepack and shelx both have their own conventions for handling
overflows, and these are hard to spot .There are quite a lot of
conversion scripts in CCP4 which take account of many of the known
features, and maybe they should be better documented.
But there needs to be a govt health warning on all file conversions!
Eleanor
George M. Sheldrick wrote:
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It is NOT a good idea to rename .sca to .hkl for input into SHELX.
Reflections with Friedel opposites on the same line and intensities
without the decimal point (as sometimes output by SCALEPACK) will be
read incorrectly!
It is always safe to use SHELXC or XPREP to convert .sca (either
format) to .hkl. XPREP can also read XDS files directly.
George
Graeme Winter wrote:
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Hi Folks,
I have just found (after some prompting from Kay D.) that renaming
the files from .sca to .hkl makes them work just fine.
Thank you for your responses.
Kind regards,
Graeme
Graeme Winter wrote:
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Hi Folks,
Where would I find xds2sca? I've googled for it with little luck.
Alternatively - does anyone know how to make the output of XDSCONV
using e.g. "OUTPUT_FILE=peak.sca SHELX MERGE=FALSE
FRIEDEL'S_LAW=FALSE" work with SHELXC?
At the moment I am converting to MTZ then to sca using mtz2sca, but
this means that the data are merged...
Thanks,
Graeme
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