I dont think you should change things without consulting the user.
Take for example
One data set a b=a+a bit c 90 90 90
Next data set a b=a-abit c etc.
You wouldnt want a and b swapped to fit a convention..
Eleanor
Randy J. Read wrote:
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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
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