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[Jmol-developers] [ jmol-Feature Requests-1164361 ] Support for Spartan04 .smol vibration files
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From: SourceForge.net <no...@so...> - 2005-03-20 21:19:37
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Feature Requests item #1164361, was opened at 2005-03-16 11:27 Message generated for change (Comment added) made by egonw You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379136&aid=1164361&group_id=23629 >Category: New IO Format Group: None >Status: Closed Priority: 5 Submitted By: Nick Greeves (ngreeves84) Assigned to: Egon Willighagen (egonw) Summary: Support for Spartan04 .smol vibration files Initial Comment: 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. ---------------------------------------------------------------------- >Comment By: Egon Willighagen (egonw) Date: 2005-03-20 22:19 Message: 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. ---------------------------------------------------------------------- Comment By: Egon Willighagen (egonw) Date: 2005-03-20 21:44 Message: 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 ---------------------------------------------------------------------- Comment By: Nick Greeves (ngreeves84) Date: 2005-03-16 13:08 Message: 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 ---------------------------------------------------------------------- Comment By: Egon Willighagen (egonw) Date: 2005-03-16 12:52 Message: 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. ---------------------------------------------------------------------- Comment By: Nick Greeves (ngreeves84) Date: 2005-03-16 12:49 Message: Logged In: YES user_id=941641 Egon, That's great. If you need more examples please let me know. Nick ---------------------------------------------------------------------- Comment By: Egon Willighagen (egonw) Date: 2005-03-16 11:54 Message: 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. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379136&aid=1164361&group_id=23629 |