[phenixbb] Question/enhancement request for automated datafile conversion

Ralf W. Grosse-Kunstleve rwgk at cci.lbl.gov
Wed Feb 6 22:15:56 PST 2008

Hi Carsten,

> The .sca file (or dtrek .ref) file gets automatically converted to a
> mtz file with I-obs and SIGI-obs and refinement proceeds as expected. I
> just noticed that in the following ...002.def file and in the 001.eff
> file the parameter xray_data.observation_type is set to amplitude
> instead of intensities. What is going on there, is phenix smart enough
> to know when it deals with amplitudes vs. intensities? Did not seem to
> have much effect on the refinement though when I switched this around,
> which is surprising.

That parameter wasn't actually used. I just removed it completely.
Thanks for alerting us to this.

> As an enhancement request: Would it be possible that the autoconversion
> writes out a mtz file which contains BOTH amplitudes and intensities
> instead of intensities and R-flags alone?

OK, done! You will see the change in the next release (hopefully
very soon).


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