#63 Support for Spartan04 .smol vibration files

[Nick Greeves]

To my mind http://jmol.sourceforge.net/demo/vibration/ is an
excellent way of displaying all the various vibrations a molecule can
undergo.

But based on Bob Hansons recent comments on Gaussian file
parsing I wonder if now is a good time to suggest that the vibration
output from Spartan 04 should be considered for automatic parsing
by Jmol.

This would allow the use of Spartan 04 output directly in Jmol web
pages.

[Nick Greeves]

Benzene vibrations from Spartan04 .smol

[Egon Willighagen]

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The format is quite similar to that of Gaussian, so I don't think supporting it
would be difficult. Miguel, I can do it this weekend.

[Nick Greeves]

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Egon,

That's great. If you need more examples please let me know.

Nick

[Egon Willighagen]

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Nick, another four would be nice. Preferably from a bit exotic calculations, e.g.
with raman (if possible), or with high symmetry, and water. To get a diverse set
of test files.

Egon.

[Nick Greeves]

Vibrations from Spartan 04

[Nick Greeves]

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Egon,
As requested, output for carbon dioxide (Raman), water, methane, and
SF6.

Again if you need more or different examples just let me know.
Nick

[Egon Willighagen]

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Mmmm... I found that Spartan 04 files *are* actually
read, including the vibrations. But the *.smol files you
send me wrap the output and the input in some sort of
super file. Nothing wrong with that, but complicates
things a bit for me... I've added the files to CVS.

Nick, can you explain a bit on these smol files? URL or
so?

Egon

[Egon Willighagen]

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Ok, support added. It's implemented as a new format,
which it actually is. I hope it's not just for the Mac,
because then I have to add this detail.

[Nick Greeves]

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Thanks for your efforts. Do I wait for the next point release of Jmol
prerelease to test it? And does Jmol.jar have the same functionality?

I'm afraid I don't know if it is Mac only. The "super file" effect you describe
is a Mac OS X package file. This is used for applications. It is a directory
behaves like a file and opens an application when double-clicked rather
than showing the contents.
I sent you the whole package in case more than one of the contents files
was required.
I've asked the Spartan developer to comment too.