[phenixbb] Phenix.reflection_file_converter enhancement request

Nathaniel Echols nechols at lbl.gov
Tue Apr 13 12:39:48 PDT 2010

On Tue, Apr 13, 2010 at 12:07 PM, Ralf W. Grosse-Kunstleve <rwgk at cci.lbl.gov
> wrote:

> Nat's reflection file editor in the GUI is meant to give you full
> flexibility in composing a new mtz file.

. . . however, the current version of the GUI can't make multiple copies of
a single data array, unless you fool it by making a copy of the input file
and add that.  There is no reason why it can't be modified to allow this - I
just need to figure out how to keep the interface simple.

It is tricky to make everything people want to do work from the
> command line. -- Nat was working on command-line support for some
> of the reflection file editor functionality, but I'm not quite
> sure where that stands.

Functional, but not fully tested.  I'm pretty sure it will do what you need
here (as long as you don't mind output in MTZ format):

iotbx.reflection_file_editor data.sca dry_run=True

This will print out (among other info) the resulting parameter set, which
you can paste into a file and edit to do exactly what you want.
 (Specifically, duplicate the block of parameters for the intensity array,
and choose "amplitudes" for "output_as" in the second copy.)

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