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Re: Restraints dictionary submitted for approval
- To: "Discussion list of the IUCr Committee for the Maintenance of the CIFStandard (COMCIFS)" <comcifs@iucr.org>
- Subject: Re: Restraints dictionary submitted for approval
- From: James Hester <jamesrhester@gmail.com>
- Date: Wed, 30 Jun 2010 10:54:23 +1000
- In-Reply-To: <alpine.BSF.2.00.1006080819240.95970@epsilon.pair.com>
- References: <AANLkTilhCugrzDCGhrpnnuR9Z7c9fIUcR3W6chXSUorz@mail.gmail.com><alpine.BSF.2.00.1006080819240.95970@epsilon.pair.com>
Dear COMCIFS members and observers: Herbert's comment and suggested solution make sense to me, but I rarely have a need to do such refinements. Would anybody else like to comment on his suggestion? James. On Tue, Jun 8, 2010 at 10:54 PM, Herbert J. Bernstein <yaya@bernstein-plus-sons.com> wrote: > Dear Colleagues, > > atom_site_rigid_body_id seems intended to allow a given atom > to be part of only a single rigid body. Should we not also > allow for the possibility of hinge points in which a single atom > may be part of two rigid bodies being joined? The current > definition only allows for two rigid bodies linked by a bond, > rather than by a common atom. If we do this, this will require > another category organized by the rigid body id with pointers > to the atoms in the body, rather than the current approach of > pointers from atom_site to the rigid bodies. > > I would suggest an atom_site_rigid_bodies catgeory, with > _atom_site_rigid_bodies_id and atom_site_rigid_bodies_label > to give the rigid body id and atom site label pairs involved. > > Regards, > Herbert > > > > > > > > ===================================================== > Herbert J. Bernstein, Professor of Computer Science > Dowling College, Kramer Science Center, KSC 121 > Idle Hour Blvd, Oakdale, NY, 11769 > > +1-631-244-3035 > yaya@dowling.edu > ===================================================== > > On Tue, 8 Jun 2010, James Hester wrote: > >> Dear COMCIFS members, >> >> Ilia Guzei and David Brown have submitted the dictionary appended below >> for approval by COMCIFS. >> The dictionary defines items for reporting restraints and constraints >> applied during structure >> refinement. They have consulted with the principal writers of refinement >> software as well as with >> the Core Dictionary Maintenance Group who have approved the attached >> document. The dictionary >> contains comments that explain the philosophy behind the dictionary as >> well as identifying the >> different restraints and constraints that are covered. >> >> I suggest that voting members of COMCIFS register their vote to >> approve/reject as soon as is >> practicable, but in any case no more than 6 weeks from today's date. >> >> James Hester >> >> -- T +61 (02) 9717 9907 F +61 (02) 9717 3145 M +61 (04) 0249 4148
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