[EMAIL PROTECTED] wrote:
On Tue, April 4, 2006 10:58 am, Bob Hanson said:
I've found one bug in the CIF reader. I believe that if the second
character of the atom.type_symbol field is capitalized, it should be
uncapitalized before checking to see if it is an atom symbol.
Any symbol may be used as the "atom type" and that symbol (case included)
is then forever associated with that atom type defined. So I don't think
it is a good idea to assume you can change case to make comparisons or
assignments.
true, but in this case Jmol is comparing just to see if that atom type
symbol matches a known element symbol for the sole purposes of
identifying the element. Certainly it could make a mistake, but that
is the case now in ALL cases. If some author chooses to enter
Copper
in for that field, then it will be read as "cobalt". So that's not an
issue. If the field were being saved for other purposes, I think I'd
agree. The CIF specifications are completely open here, and as in so
many cases, Jmol has to make its best guess as to what the element is.
The atom Label field is what is being kept, not the atom type symbol
field, and that field stays all caps.
That reasonable?
Bob Hanson
Rich
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Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
Professor of Chemistry, St. Olaf College
1520 St. Olaf Ave., Northfield, MN 55057
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http://www.stolaf.edu/people/hansonr
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