CDS email message - CDS/22/04/13/a

Sent 22 Apr 2013

Crystal Radial Distribution Calculator

CRAD: Crystal RADial distribution calculation

A CRAD generator is now in place in CrystalWorks. It is available via
the "Coordinates and Generators" sub-menu together with the powder
diffraction generator.

CRAD is an interactive option which reads crystal data. The crystal
asymmetric unit is expanded by applying space group symmetry and
lattice translations. Distances involving a selected central atom are
calculated and sorted for display.

At present it gives very similar output to that produced by the old
command line CRAD program which ran on the CDS server for logged on
users over any years.

Changing the output options would be relatively easy to meet the
current needs of EXAFS and other users. We welcome any feedback on
changing and improving the output format. 

The CrystMet database system has been removed

The CrystMet database has been removed from CrystalWorks. This is
because our previous licence covering networked provision has expired,
and new arrangements are not as yet in place.

Also note that there are possible licence issues with our other
databases. This means that we may again have to restrict full access
to CrystalWorks to users within the "STFC network domain". 

This might happen early May. We hope to be able to provide further
information shortly.

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