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Yes, refmac (or any other program) should burp and scream and stop. On 22/08/2016 23:09, Ethan A Merritt wrote: > On Monday, 22 August, 2016 22:35:31 Eleanor Dodson wrote: >> Hmm - I think it is risky to assume differences are deliberate! The most >> frequent scenario is one where the mol. repl. has found a best solution in >> P43 say, and people start refinement with the data processed file which is >> by default in P41 >> Eleanor > I concur. > In case of disagreement after MR, the PDB file is more likely to be correct > than the mtz file. But the safest course is to force the user to choose > rather than relying on a refmac default either way. > > Ethan > > >> On 22 August 2016 at 21:57, Tim Gruene <[log in to unmask]> wrote: >> >>> -----BEGIN PGP SIGNED MESSAGE----- >>> Hash: SHA1 >>> >>> 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 >>> -----BEGIN PGP SIGNATURE----- >>> Version: GnuPG v2 >>> >>> iD8DBQFXu2dXUxlJ7aRr7hoRAnf/AJ9qGVAHbbjGP5EvD5Px4/VKxQAvfgCg0/OF >>> hK1iT3YlXx6Wlp9W9bGqoec= >>> =ZtPX >>> -----END PGP SIGNATURE----- >>> >>>