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On Dec 12 2005, George M. Sheldrick wrote:
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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!
This is the worry that made us think earlier that we wouldn't make this
change (which should be straightforward using the tools in Ralf's cctbx).
Short of popping up a dialogue box (which Phaser itself can't do), how do
you make it impossible to overlook something in the output! Another way to
put Airlie's question: will people be unduly surprised or confused if the
cell edges are permuted?
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
