NAME
EyeCrystal
DESCRIPTION
This module reads the crystallographic coordinates and connectivity
information of a CSS format crystal file, converts the coordinates
to cartesian, and builds a Chemistry Pyramid.
WIDGETS
Filename -- Text
Filename of the CSS crystal file.
Element -- Text
Filename of reference chemical data. This file includes
the following properties for all atoms :
atom number, covalent radius, Van Der Waals radius,
maximum number of bonds.
OUTPUTS
Molecule -- Pyramid
(n-layer, optional-baseLat, n-D compression, n-compression type).
The output is a Chemical-based pyramid. This pyramid has 2
layers of lattices. The base layer (0) contains the bond order
and 2 atom numbers that comprise the bond. The next layer (1),
contains the connectivity information, atom data, and the cartesian
coordinates. Eact atom has 4 data variables: ID, element number
vdw radius, and colour number.
KNOWN PROBLEMS
Does not support the Cambridge format.
SEE ALSO
EyeBalls, MoleculeBuilder, PrintPyr