Toby White joined us – Jim Downing, Peter Corbett and me – in the pub yesterday to unwind and explore the challenges of tomorrow’s information. Toby has been one of the pillars of supporting CML – there was no requirement to do so but he and colleagues (mainly in Earth Sciences) saw the value and used it anyway. The added challenge is FORTRAN. FORTRAN is a great language – my first encounter was ca 1970. It’s oriented towards rectangular data – of variable dimensionality. It is extremely good at scientific computing with large number of numbers and it understands – as much as most – how real numbers work.
But it’s not easy to interface with XML unless your data model is also rectangular. Historically molecular data was – atoms vertically, coordinates and other properties across. Bit of a problem if data are missing – hacks include magic numbers (e.g. 1.0e-bignumber, or zero-and-hope, or a row of stars (great fun when reading back in)).
So Toby has written FoX – a real labour of love. If you develop ANY FORTRAN code, please use FoX for the data i/o. It’s easy and it saves huge amount of messy glueware. There’s now no technical reason why all comp.chem software shouldn’t emit XML/CML. It’s not just “another file format” – it’s a new way of thinking about information.
Anyway
From: Toby White
To: FoX@lists.uszla.me.uk
Subject: [FoX] Release of version 3.1
This is to announce the release of version 3.1 of the FoX library.
(download from <http://source.uszla.me.uk/FoX/FoX-3.1.tgz>)
This new release features
* extended portability across compilers
(see <http://uszla.me.uk/space/software/FoX/compat/>)
* a “dummy library” capability
(see <http://www.uszla.me.uk/FoX/DoX/Compilation.html#dummy_library>)
* extended DOM functionality, including several more Level 3 functions,
and additional Fortran utility wrappers
(see <http://www.uszla.me.uk/FoX/DoX/FoX_dom.html#dataExtraction>)
Merry Christmas,
Toby
PMR: Enjoy!