Approval of macromolecular CIF dictionary
Howard Flack
Mon, 09 Jun 1997 12:20:00 +0200
Approval of macromolecular CIF dictionary
COMCIFS has unanimously endorsed the draft macromolecular CIF
dictionary,
version 0.9.01, as posted on 31 January 1997, subject to editorial
corrections.
This may be taken as the formal adoption by the IUCr of mmCIF as the
preferred archive file format for macromolecular data and structural
reports. An official release version (to be assigned the revision number
1.0) will be made available to the community upon completion of
editorial
and proofing stages; status reports on this process wil be posted at the
IUCr CIF home page http://www.iucr.ac.uk/iucr-top/cif/home.html.
Software
developers may consult the draft version 0.9.01
(ftp://ftp.iucr.ac.uk/pub/cifdic.m96) as a good indicator of the overall
structure and content of the final version, but should be aware of the
possibility of some change between this and the official published
version.
Brian McMahon
Coordinating Secretary, COMCIFS (mailto:bm@iucr.ac.uk)
--
Howard Flack http://www.unige.ch/crystal/ahdf/Howard.Flack.html
Laboratoire de Cristallographie Phone:(+41 22) 702 62 49
24 quai Ernest-Ansermet mailto:Howard.Flack@cryst.unige.ch
CH-1211 Geneva 4, Switzerland Fax:(+41 22) 781 21 92
Approval of macromolecular CIF dictionary
Howard Flack
Mon, 09 Jun 1997 12:21:59 +0200
Approval of macromolecular CIF dictionary
COMCIFS has unanimously endorsed the draft macromolecular CIF
dictionary,
version 0.9.01, as posted on 31 January 1997, subject to editorial
corrections.
This may be taken as the formal adoption by the IUCr of mmCIF as the
preferred archive file format for macromolecular data and structural
reports. An official release version (to be assigned the revision number
1.0) will be made available to the community upon completion of
editorial
and proofing stages; status reports on this process wil be posted at the
IUCr CIF home page http://www.iucr.ac.uk/iucr-top/cif/home.html.
Software
developers may consult the draft version 0.9.01
(ftp://ftp.iucr.ac.uk/pub/cifdic.m96) as a good indicator of the overall
structure and content of the final version, but should be aware of the
possibility of some change between this and the official published
version.
Brian McMahon
Coordinating Secretary, COMCIFS (mailto:bm@iucr.ac.uk)
--
Howard Flack http://www.unige.ch/crystal/ahdf/Howard.Flack.html
Laboratoire de Cristallographie Phone:(+41 22) 702 62 49
24 quai Ernest-Ansermet mailto:Howard.Flack@cryst.unige.ch
CH-1211 Geneva 4, Switzerland Fax:(+41 22) 781 21 92
Re: Absorption correction with the SHELX97 package
boyle@laue.chem.ncsu.edu (Paul D. Boyle)
4 Jun 1997 13:42:36 GMT
John Bollinger (jobollin@indiana.edu) wrote:
: My understanding of SHELXA, by the way, is that it performs some sort
: of "refined" absorption correction. I am not certain whether it is
: along the lines of DIFABS or whether it is some other sort of
: parameterized correction, but I should hope that any crystallographer
: would at the very least hesitate before publishing results that were
: obtained via the use of such a correction.
SHELXA is based on Blessing's model of treating anisotropic absorption
through the use of spherical harmonic functions (see Acta Cryst. (1995)
A51, 33-38), whereas DIFABS (see Acta Cryst. (1983) A39, 158-166) uses
a Fourier series to model the absorption. The comments Sheldrick makes
in the source code of shelxa.f indicates that he feels nothing is wrong
with the Blessing model, but it is the particular misuse of the model
that SHELXA makes which makes it of dubious value.
Paul
--
Paul D. Boyle | boyle@laue.chem.ncsu.edu
Director, X-ray Structural Facility | phone: (919) 515-7362
Department of Chemistry - Box 8204 | FAX: (919) 515-5079
North Carolina State University |
Raleigh, NC, 27695-8204
http://laue.chem.ncsu.edu/web/xray.welcome.html
