#44 Support for Spartan files?

closed
nobody
None
5
2006-08-22
2004-07-21
No

I am interested in making animated sequences for Jmol such as
the cyclohexane chair on
http://jmol.sourceforge.net/demo/animation/ using Spartan 02
http://www.wavefun.com/
I'm attaching an example of the Spartan output (this reaction is the
electrocyclic reaction of butadiene but that is incidental). I'll also
upload a single structure of valine.

It would be useful if Jmol could read these directly.

Discussion

  • Nick Greeves

    Nick Greeves - 2004-07-21
     
  • Nick Greeves

    Nick Greeves - 2004-07-21
    • summary: Support for Spartan files?
        --> Support for Spartan files? 
     
  • Egon Willighagen

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    Are these text files? I cannot seem to open them with a text
    editor. I even cannot download the butediene file.

     
  • Nick Greeves

    Nick Greeves - 2004-08-12

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    The files are in the format used by Spartan. I can download and view
    both (in Spartan)
    They are not plain text files. Spartan can export in a few other formats
    would these be better?

     
  • Egon Willighagen

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    I don't have experience with parsing binary files... Is a detailed
    format description available online?

    Alternatively, what other formats does Spartan support?

     
  • Miguel

    Miguel - 2004-08-12
    • summary: Support for Spartan files?  --> Support for Spartan files?
     
  • Miguel

    Miguel - 2004-08-12

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    Yes, we should try to find the binary file format.

    Nick, can you search the web and/or ask the Spartan people
    for the format specification in electronic format?

    If it is a simple format then I will help Egon build a
    reader for the binary file.

    Miguel

     
  • Nick Greeves

    Nick Greeves - 2004-08-12

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    Thanks Miguel,
    I have asked Wavefunction, listing the formats currently supported.
    Nick

     
  • Nick Greeves

    Nick Greeves - 2004-08-13

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    Miguel,
    I have a response from the Mac Spartan '04 developer which looks
    hopeful. I'd like to put you in direct touch by email.
    Please email me from your preferred account and I'll set it up.
    Nick

     
  • Michael

    Michael - 2004-08-13

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    For my email address you should use miguel@jmol.org

    Miguel

     
  • Egon Willighagen

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    Nick, what's the status of this RFE?

     
  • Nick Greeves

    Nick Greeves - 2005-03-20

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    AFAIK Jmol still cannot read native Spartan 04 (now) output but Spartan
    04 can export as multiple m-xyz files which can be read directly be Jmol.

     
  • Bob Hanson

    Bob Hanson - 2006-08-22
    • status: open --> closed
     

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