don't we want:
while (readLine() != null && !line.startsWith(" intensities ") &&
!line.startsWith(" force ")) {
}
? What is on the "force" line? Can you reply with a snippet?
Bob
Sea Blou wrote:
> Hi Bob,
>
> Thanks for your reply. I tested your version and got the same error.
> However, after I checked the source code and the 6.5 vibration files,
> I found in 6.5 or higher, there are no intensities line.
>
> frequencies 1350.52 1354.79 1354.91 1574.28 1577.58 3047.10 3165.57
> intensities 14.07 13.95 13.92 0.00 0.00
> 0.00 25.19
> C1 X 0.00280 -0.11431 0.01076 -0.00008 -0.00001 - 0.00028
> -0.00406
> C1 Y -0.00528 0.01062 0.11423 -0.00015 -0.00001 -0.00038
> 0.00850
> C1 Z 0.11479 0.00330 0.00502 -0.00006 0.00000 0.00007
> -0.08748
>
> With symmetry:
>
> harmonic frequencies in cm**-1, IR intensities in km/mol, and
> normal modes:
>
> frequencies 1352.05 1352.11 1352.16 1574.91 1574.92 3046.33
> 3164.52
> symmetries B3 B1 B3 A A A
> B1
> intensities 14.01 14.00 14.00 0.00 0.00
> 0.00 25.06
> C1 X 0.08399 -0.00233 -0.07841 0.00000 0.00000 0.00000
> -0.01133
> C1 Y 0.06983 -0.05009 0.07631 -0.00001 0.00000 0.00000
> -0.00283
> C1 Z 0.03571 0.10341 0.03519 0.00001 0.00000 0.00001
> -0.08724
>
> So I changed
> while (readLine() != null && !line.startsWith(" intensities ")) {
> to
> while (readLine() != null && !line.startsWith(" force ")) {
>
> After the compilation, it works now.
>
>
> Now my problem is when I use "load from file" such as
>
> var script =
> "load PY_QZ1-1_GO7V.out; wireframe .1; cpk off;" +
> "frame 3; vectors on; color vectors yellow;" +
> "move 10 -20 10 0 0 0 0 0 1; delay 1; vibration on;";
>
> jmolApplet(600, script);
>
> it will work, but what I want is to use the jmolAppletInline(600, mol,
> script).
> using mol to pass the whole file content to the applet, the result I got
> "
> FileManager.openStringInline()
> file ERROR: string
> unrecognized file format for file string
>
> Job PY_QZ1-1_GOB1V started on bc54 at Fri Jul 27 07:57:45 2007
>
> jobid: bc54-0-46a9ebc8
> "
>
> My question is can I pass my data file using the inline mode.
>
> Thanks,
>
> Alan
>
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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