Geometric operations on atoms.

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Hello everyone,

There is a potential problem with some of the geometric properties of
atoms in mmCIF, in that related values can possibly become 'uncoupled'
from each other. For example, if a matrix is applied to the coordinates,
the rotational part should also be applied to the standard deviations of
the coordinates, and anisotropic temperature factors and their standard
deviations. I think that there may be scope for defining a subcategory
which could be used to group these items together.

Regards,
Peter.

• Next message: Anke Gelbin: "multiwavelength anomalous dispersion (MAD) method"
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• In reply to: herbert_bernstein: "Helix Classification"