E.L. Willighagen wrote:
That's Mopac97 right?* a Mopac93/Mopac7.0-Inputfile reader (Are there (big) differences in the file-format?)
Well I'm not sure. I'm really confused about the different nomencalture of the versions.
At the moment im working with a Public Domain Version I got from http://www.webmo.net/support/mopac_linux.html
It identifies itself as: *********************************************************************... ** MOPAC (PUBLIC DOMAIN) *********************************************************************... [...] *********************************************************************... * MOPAC: VERSION 7.00 CALC'D. Mon Feb 2 13:... [...]
In terms of source code, there are not many changes... but they seems quite significant... a few key string changes, but also some changes in number of lines to be read...
Yes, and if you do different types of calculations (e.g. single point, GRID or IRC) you even get different types of outputfiles from the same version of Mopac.
I think if you want to read all types of files (mopac.dat (input-file), mopac.out & mopac.arg), you would have to write a parser for each case.
I'll port these from Jmol-b6 to CDK.
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