Currently, all calculation options other than molecular information is supplied in either the framework RC file or implementation-specific files. Standardization of calculation input files is a topic of current research. Molecule information is supplied by a basic *.xyz file.
The MoleculeFactory component supplies chemistry models with molecule objects. The location of the molecule file cannot currently be configured directly on the MoleculeFactory, instead a connected component (ModelFactory) must set the filename. The specifics of how to set this parameter will vary between component implementations.
The simple MoleculeFactory implementation currently available expects the following blocks in order:
-
zero or more '#' initiated comment lines
-
a string specifying coordinates (either "angstroms" or "bohr")
-
one or more lines identifying the atomic number and cartesian coordinates of the atomic centers
Outside of an individual block, arbitrary white-space is allowed.
example molecule file:
# comments
# more comments if desired
angstroms
8 0.000 0.000 0.000
1 1.000 0.000 0.000
1 0.000 1.000 0.000
Both the MoleculeFactory and PyView GUI input parsers can handle this file format (PyView is much more flexible, however).
Generated on Wed Oct 19 10:04:28 2005 for cca-chem-apps by
1.3.9.1