01/20/2009
Diatomic 1.4.1.1
Diatomic
changed to a freeware. Unlock keys are freely available at the Diatomic
Forum.
12/12/2006
Diatomic 1.292
This is a bugfixing release of Diatomic. The line labeling code in previous releases was very slow in simulations with relative large number of rotational lines. This release fixes this problem .
12/10/2004
Diatomic 1.286
This bugfixing version fixes a bug
that was found in the previous releases of Diatomic
1.28. The bug affects the ASCII Report
command and in some cases results in incorrect signs of the
spectroscopic constants in the reported file. The bug also affects the
correct printout of line positions and intensities.
03/07/2004
Diatomic 1.285
A bug was found in Diatomic
1.284 in the newly added code that deal with the scaling of
multiple vibrational bands with different rotational temperatures. In
the previous code, some fine-structure branches might be left
out in the calculation of the rotational partition functions. This bug
is fixed in Diatomic 1.285.
02/07/2004
Diatomic 1.284
In this release, several bugs are
fixed and several new features are added. The most significant one is
the correction of a scaling error in the earlier releases in
simulations of
multiple vibrational bands with different rotational temperatures. This
release also fixes the problematic Tvib button in the Diatomic
Parameters 1 of 2 dialog box. In this release, the user is
allowed to specify a cutoff rotational quantum number for each
vibrational band simulated. The user is also able to turn on/off auto
update check.
01/31/2004 Diatomic 1.283
A bug was found in Diatomic
1.282. The code used to validate the input of the newly added field RWF
in the Diatomic
Parameters 1 of 2 dialog box was left out in version 1.282. It
has been added to Diatomic 1.283.
01/30/2004 Diatomic
1.282
A bug was found in Diatomic
1.28. The code in version 1.28 for displaying rotational line labels on
the status bar may cause an array out-of-bound error in some
simulations and cause the program to crash. The bug was fixed in
version 1.282. If you have a file generated by the crashing Diatomic
1.28, please do not open it with Diatomic 1.282. Instead, please start
from scratch and the new program won't crash again.
In addition, supports for using a cutoff rotational quantum number for
the simulation and rotational weighting factors were added in version
1.282. Refer to the online help about Diatomic
Parameters 1 of 2 dialog box for details.
01/26/2004 Diatomic
1.28
Compared to earlier
versions, Diatomic 1.28 has the following new features or improvements:
- The user interface was redesigned. The new interface allows
the user to display the simulated graphical spectrum or RKR potential
curves and the corresponding textual results in two adjustable “views”
in the application window. This provides a much neater interface over
those of the old versions.
- Unlike old versions in which only 2 vibrational terms are
supported, Diatomic 1.28 allows up to 32 vibrational terms for each
band constant. This allows more accurate simulation of spectra of
multiple vibrational bands.
- Display of the calculated RKR potential curves and text
results.
- RKR and FCF codes are partially rewritten and optimized.
Calculations of FCFs are more robust.
- The line-labeling algorithm was slightly modified to avoid
erroneously
labeling for rotational lines with J < | Lambda + S | and A <
0.
- Documentation of the program was partially rewritten. It is
more comprehensive and error free.
- Several bugs found in old versions were fixed.
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