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Re: enumeration values
- Subject: Re: enumeration values
- From: David Brown <idbrown@xxxxxxxxxxx>
- Date: Fri, 04 Jun 2010 15:04:12 -0400
- In-Reply-To: <AANLkTikX0ngj8MfE7vAQ9gfN59oILZGtAgaNS1mLwR9M@mail.gmail.com>
- References: <AANLkTil-uCJIT-Rg_07zc3FTtY3ln8FMiOvAhcsGWAPq@mail.gmail.com><AANLkTikX0ngj8MfE7vAQ9gfN59oILZGtAgaNS1mLwR9M@mail.gmail.com>
You will notice that the definition of _atom_site_refinement_flags
starts with the sentence 'This definition has been superceded and is
retained here only for archival purposes.' The reason for retiring
this item is exactly the problem raised here. An enumeration list of
all possible combinations of the seven flags would be fearsome, so the
item was split into _posn, _occupancy and _adp, which allows three
flags to be specified and all combintation of these. Therefore forget
about the first item quoted in the email. It no longer exists. This
may cause some early CIFs t0 register errors, but this is likely not to
be the only source of error as we tended to be rather lenient in our
acceptance of mildly non-conforming CIFs in the early days. I believe
Acta Cryst. is working on a program to check the archive for
conformance and correct where necessary. David Brown Chair of the core CIF Dictionary Maintenance Group. Richard Gildea wrote:
|
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