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When XPREP determines that the space group is for example P22121, it
automatically changes the cell and reflection data to the standard
setting (P21212). There are many more such cases if all 230 space groups
have to be considered. However many people (including me) got into
trouble because they were in a hurry and failed to notice that the cell
and data had been transformed, so when Phaser does the same (an
excellent idea) please make sure that says so in a way that cannot be
overlooked!
George
[EMAIL PROTECTED] wrote:
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Airlie: it would be nice if Phaser showed the change-of-basis
operator to the
reference setting. It is very easy. You just have to print out
space_group_type.cb_op().c().as_hkl() for re-indexing and
space_group_type.cb_op().c().as_xyz() for transforming the
coordinates.
I'll can change Phaser to write out the mtz and pdb files with the
spacegroup/cell in the standard setting.
If anyone objects to this, now is the time to mention it.
Airlie
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582
