#63 Support for Spartan04 .smol vibration files

closed
5
2005-03-20
2005-03-16
No

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.

Discussion

  • Nick Greeves

    Nick Greeves - 2005-03-16

    Benzene vibrations from Spartan04 .smol

     
  • Egon Willighagen

    Logged In: YES
    user_id=25678

    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

    Nick Greeves - 2005-03-16

    Logged In: YES
    user_id=941641

    Egon,

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

    Nick

     
  • Egon Willighagen

    Logged In: YES
    user_id=25678

    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

    Nick Greeves - 2005-03-16

    Vibrations from Spartan 04

     
  • Nick Greeves

    Nick Greeves - 2005-03-16

    Logged In: YES
    user_id=941641

    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

    • assigned_to: migueljmol --> egonw
     
  • Egon Willighagen

    Logged In: YES
    user_id=25678

    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

    • labels: 398420 -->
     
  • Egon Willighagen

    Logged In: YES
    user_id=25678

    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.

     
  • Egon Willighagen

    • labels: --> New IO Format
    • status: open --> closed
     
  • Nick Greeves

    Nick Greeves - 2005-03-20

    Logged In: YES
    user_id=941641

    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.

     

Log in to post a comment.

Get latest updates about Open Source Projects, Conferences and News.

Sign up for the SourceForge newsletter:





No, thanks