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Re: Restraints dictionary submitted for approval

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?


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

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