NAME

    EyeG92

DESCRIPTION

    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.  

WIDGETS

    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
       Selected iteration.

OUTPUTS

    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. 

KNOWN PROBLEMS

SEE ALSO

    
      EyeBalls, MoleculeBuilder, PrintPyr