On Jul 30 2007, Jonas Frantz wrote: > >Hi, > > all I'm trying to accomplish here is to add information on > crystalstructures of elements to bodr. > > The examples given below in the earlier discussion is only my suggestions > to how this could be solved, I have not taken into account correctness of > the namespace (I regard that as something to agree upon as long as we can > settle that this is something that we want to add). The namespace I use > should only be regarded as temporary. > I'm not constraining people to use CML - but suggesting that if they do they should avoid nnamespace collisions.
The advantage of creating your own markup language is that you can say what you like - the disadvantage is that not everyone else (and that include machines) may be able to understand you. >IMHO the best (the most flexible) way of adding this would be: > >- to elements.xml > - a <lattice> tag, this tag takes an abundance property describing the > ratio of this crystal structure in nature. > - <latticestructure> tag that describes the type of lattive, Bravais >lattice nam, i.e. hcp, fcc, bcc and so on > - <lattice_[a/b/c]> tags to describe the length of the unit cell > vectors a,b,c > - <lattice_[alfa/beta/gamma] tags to describe the angles of the > unit cell vectors a,b,c > This is all possible at present within CML. The benefit you get is tyhat there is already code that does some of the operations you may want - e.g. work out the cell volume for a triclinic cell. >- to crystalstructure.xml > - describe the vectors to each atom within one unit cell for each > lattice structure in terms of lattice vector names > > By giving the abundance property one can add not only the most common > structure, but also all of the others with their corresponding ratios of > occurance in nature. CML also has an abundance element. It was actually developed for isotopes. I am not clear what the abundance of a lattice is - is it actually the abundance of a polymorph or allotrope (which is a different concept)? If so it would be reasonable to include the abundance element. P. > >I hope I managed to express myself clearly enough to make my point. > > -- Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069 Fax: +44 1223 763076 ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
