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Dear Eleanor,
I prefer the current behaviour where refmac prefers the cell from the mtz-file
over the one from the PDB file. The cell and SG from the mtz-file is presented
in the GUI (at list in ccp4i it is). This acts as control.
It is an extra and unnecessary step if I had to match the cell from the PDB
file with the one from the mtz file. Normally I am aware of any such
discrepancies.
Best,
Tim
On Monday, August 22, 2016 03:22:00 PM Eleanor Dodson wrote:
> Oh dear - Refmac still does not stop gracefully if the cell and SG in the
> reflection file and the coordinate file are different!
>
> In CCP4I2 it would be sensible to check before launching the job, but
> REFMAC should have a check as well
>
>
> Eleanor
- --
- --
Paul Scherrer Institut
Tim Gruene
- - persoenlich -
OFLC/102
CH-5232 Villigen PSI
phone: +41 (0)56 310 5297
GPG Key ID = A46BEE1A
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