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In 1969, when I started to work on a little program called SHELX, I had to take a difficult decidion. Should I put the unit-cell in the .hkl reflection data file as well as in the .ins instruction file (actually they were decks of cards)? I decided that there should only be one place where the cell could be input in so that there could never be any confusion about which cell to use. So the SHELX .hkl file, unlike other reflection data files, does not contain the cell. I have often regretted this decision, but maybe it was right. George On 08/23/2016 07:07 AM, Frank von Delft wrote: > 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----- >>>> >>>> > -- Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-33021 or -33068 Fax. +49-551-39-22582