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.
Filename -- Text
Filename of Mopac 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.
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.
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.
EyeESP, MopacView, EyeBalls, MoleculeBuilder, PrintPyr,EyeMopacVib, EyeMopacRxn