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Coincidentally I am thinking about this for HAPPy development right now. I think the only solution for the moment is multiple MTZs. It would be nice if it was possible to list all space groups for which the data in an MTZ is valid, e.g. enantiomorphs. Even if we agreed on an appropriate format I believe this would then require modification of many programs to correctly use this information. So I think the overhead of multiple MTZs seems like much less bother for now.... cheers, Dan On Mon, 2006-02-06 at 14:20 +0000, Winter, G (Graeme) wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html *** > > So what do we put in in the scaled MTZ file where I can be fairly sure that > the correct spacegroup is P43 or P41? A scaled mtz is indeed intermediate > results, but from a DP point of view it can be treated as final... but Happy > may find the data useful. > > Or should we be using plain text reflections (.sca/.hkl) "internally" ... :o) > [hohoho] > > Cheers, > > G > > > > -----Original Message----- > From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] Behalf > Of McCoy A.J. > Sent: 06 February 2006 14:13 > To: [EMAIL PROTECTED] > Subject: Re: [ccp4-dev]: MTZ file with multiple spacegroups... > > > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html *** > > I do not think the ability to record multiple spacegroups or "what the > spacegroup is for" information is a necessary or even useful extension of the > mtz format. Too much other information must also be carried to make sense of > it all. This information is best passed as part of an automation script > making use of a spacegroup/unitcell/coordinate library and jiffies. The mtz > file is not for passing all intermediate results: it is the standard format > for recording the final results (with the CORRECT spacegroup). > Airlie > > -- ----------------------------------------------------------- | Dr. Daniel Rolfe | Phone : +44 (0)1925 603640 | | Scientific Programmer | | | CCP4 | Email : [EMAIL PROTECTED] | | Daresbury Laboratory | Web : www.ccp4.ac.uk/djr/ | -----------------------------------------------------------
