> We are now using Gaussion file format in the loadInLine format to create > vibrating models of actual experimentally-determined structures (in the > database in the form of internal coordinates).
Good.
> I was struck by the fact that the parser is extremely tight.
In the computer hacker world, 'tight' is ususally used for code that is small an efficient.
But, I'm not sure that is what you mean in this case :-)
Maybe you mean 'rigid/strict'
> Any paticular reason coordinate values have to be read in > strictly defined column positions instead of > simply separated by generic white space?
No particular reason ... probably doesn't matter.
It could matter very much. Almost all these programs (MOPAC, Gaussian, GAMESS, etc.) use FORTRAN output. This is highly column-oriented and in many cases output in different fields is contiguous. So I would never use a whitespace approach when reading output from one of these programs - always a FORTRAN one. And remember that in FORTRAN numbers larger than the fields can generate asterisks.
At the time, it seemed to me that since we were parsing text output that was not really intended to be parsed, it seemed best to be rigid.
Here is a chunk of output from GAMESS to illustrate
H15 1.0 1.8123176498 -2.4113189884 -0.8876155589
--- RHF ORBITALS --- GENERATED AT 19:56:17 LT 9-JUN-2004
job123
E(RHF)= -412.9275268094, E(NUC)= 405.9328864187, 14 ITERS
$VEC
1 1 9.94253493E-01 2.61693465E-02-5.45613015E-03-1.76719110E-03-8.06035521E-07
1 2-3.50351838E-04-3.49242719E-05-1.76699817E-05-5.63329472E-06-1.84098122E-08
1 3 5.53605489E-04-7.47215330E-03-6.15125453E-03-1.97582561E-03-1.86930011E-06
1 4-2.36781195E-05 3.47857316E-04 4.72704603E-04 1.05732329E-04 2.53650180E-07
Note that these lines may or may not have spaces...
P.
Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069
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