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.

INPUTS

WIDGETS

Port: Filename
Type: Text
Filename of the CSS crystal file.

Port: Element
Type: 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

Port: Molecule
Type: Pyramid
Constraints: 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.

PROBLEMS

Does not support the Cambridge format.

SEE ALSO

EyeBalls MoleculeBuilder PrintPyr AtomicSurf
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© The Numerical Algorithms Group Ltd, Oxford UK. 1996