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You can consider the output mtz file from Phaser as being a "solution" file, and the determination of the spacegroup, in a standard orientation, as part of the solution. The user will soon discover any change if they try to merge the solution mtz file with an input mtz file Phil Randy J. Read writes: > > On Dec 12 2005, George M. Sheldrick wrote: > > > >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 > > > >
