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
-------------------------------------------------------------------------
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/
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
