From: Miguel <mi...@jm...> - 2005-03-10 16:07:07
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>> When reading a shelxl .res file, Jmol 10.00 does not draw bonds to >> transition metals. Where are the covalent radii stored? I'd like to >> re-build Jmol with correct metal radii. =5Bsnip=5D > Q3. So a question I would ask is, does the .res format specify oxidatio= n > state? > If not, you won't be able to access these better values. I strongly suspect that this is the problem ** 2 minutes later** I just took a look at the ShelxReader ... there is no support for charges= . So the ionic radii table is never going to be used. I also looked at a shelx file ... I could not find anything that looks like formalCharge data in the atom records. Q: Does anyone know anything about shelx files? Do they contain charge da= ta? Q: If there is no charge data in the files, is there anything that we can= do? Bob, you used the term 'oxidation state'. Internally I use the term 'formalCharge' ... I may have asked this question before, but ... Q: In 25 words or less, what is the difference between 'oxidation state' and 'formalCharge'? Miguel |