This module reads the cartesian coordinates of a Mopac output file and builds a Chemistry Pyramid. The connectivity is determined by a vdw radius test.



Port: Filename
Type: Text
Filename of Mopac output 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.


Port: Molecule
Type: Pyramid
Constraints: n-layer.
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.


This module will always read in the second set of "CARTESIAN COORDINATES" so edited or incomplete output files might not be handled properly. It does not read internal coordinates.


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© The Numerical Algorithms Group Ltd, Oxford UK. 1996