Keith wrote:
> I have just been trying out Jmol and found a problem with the SHELX
> reader.
[snip]
> There's an error in the source logic in procedure assumeAtomRecord()
>
> if (atomName.length() > 1 &&
> Character.isDigit(atomName.charAt(1))) {
> // one letter code elementSymbol
> char symbol = atomName.charAt(0);
> if (symbol == 'Q' || symbol == 'q')
> return; // ignore atoms named Q
> elementSymbol = "" + symbol;
> } else {
> elementSymbol = atomName.substring(0, 2);
> }
>
> which jumps to the "else" clause if a single digit element symbol is not
> followed by a digit.
Keith,
Thanks for taking the time to track down and research this problem.
However, there is something strange ...
Either you are using an old version of the code, or there is something
else going wrong.
That code was commented out on March 24 2004. It stayed in the source, but
is surrounded by /* comment brackets */. To avoid further confusion in the
future, I have just removed this commented code from the current cvs
source.
Please make sure that you have the latest version by downloading from
http://www.jmol.org/betatest
If you still have the problem, then we will need to track it down
elsewhere in the code.
In either case, I would appreciate it if you would send us two shelx files
that are interesting. A small one and a larger one. At least of these
should have atom names without numbers. Send them to me offlist. I will
add them to our source code repository so that we can use them for testing
... we currently only have one shelx file.
Miguel
-------------------------------------------------------
SF.Net email is sponsored by Shop4tech.com-Lowest price on Blank Media
100pk Sonic DVD-R 4x for only $29 -100pk Sonic DVD+R for only $33
Save 50% off Retail on Ink & Toner - Free Shipping and Free Gift.
http://www.shop4tech.com/z/Inkjet_Cartridges/9_108_r285
_______________________________________________
Jmol-users mailing list
[EMAIL PROTECTED]
https://lists.sourceforge.net/lists/listinfo/jmol-users
