This module reads the the data of a Gaussian 92 log file, determines the number of iterations, and builds a Chemistry Pyramid of the selected iteration. The connectivity is determined by a vdw radius test. This module also animates the iterations, useful for studying the progress of the calculation.



Port: Filename
Type: Text
Filename of Gaussian 92 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: Simulate?
Type: Option Menu
View all iterations as an animated sequence.

Port: Iteration
Type: Slider
Selected iteration.


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.



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