[Jmol-developers] [ jmol-Feature Requests-995596 ] Support for Spartan files?

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Feature Requests item #995596, was opened at 2004-07-21 23:15
Message generated for change (Comment added) made by ngreeves84
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Category: None
Group: None
Status: Open
Priority: 5
Submitted By: Nick Greeves (ngreeves84)
Assigned to: Nobody/Anonymous (nobody)
Summary: Support for Spartan files? 

Initial Comment:
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.

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>Comment By: Nick Greeves (ngreeves84)
Date: 2004-08-12 14:33

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

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Comment By: Miguel (migueljmol)
Date: 2004-08-12 14:11

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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


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Comment By: Egon Willighagen (egonw)
Date: 2004-08-12 12:38

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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? 

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Comment By: Nick Greeves (ngreeves84)
Date: 2004-08-12 12:29

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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?

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Comment By: Egon Willighagen (egonw)
Date: 2004-08-09 10:12

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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. 

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