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 covalent radius test. This module also animates the iterations,
useful for studying the progress of the calculation.
Filename -- Text
Filename of Gaussian 92 output 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.
Simulate? -- Option Menu
View all iterations as an animated sequence.
Iteration -- Slider
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.
EyeBalls, MoleculeBuilder, PrintPyr