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ghutchis / avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
http://avogadro.cc/
GNU General Public License v2.0
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Forcefields don't work - XP install #248

Closed ghutchis closed 8 years ago

ghutchis commented 15 years ago

I'm running Windows XP Home and have just installed 0.9.1 on my PC and cannot use any forcefields.

I get the error "AutoOpt:could not setup forcefield"

I have run the program using the shortcut generated during install. 0.9.0 seemed to work fine in this respect so something seems different with 0.9.1

Reported by: *anonymous

ghutchis commented 15 years ago

Could you look at the shortcut's proprties?

Is the running direcory the same as the one where avogadro is actually located. (is it missing "\bin" ?)

If so, try correcting this and it should work

Original comment by: @timvdm

ghutchis commented 15 years ago

Same problem on windows Vista and Windows 7.0

Original comment by: nobody

ghutchis commented 15 years ago

+1

Original comment by: nobody

ghutchis commented 15 years ago

I have the same problem, get the same error message.

Original comment by: rqt

ghutchis commented 15 years ago

Tim, I just saw your suggestion. It was indeed missing \bin . I added it and no longer get the error message, so I think it is now okay. Thanks...

Original comment by: rqt

ghutchis commented 15 years ago

I think I have found the cause of this issue. If it works by running Avogadro directly from C:\Program Files\Avogadro\bin\avogadro.exe then I have reproduced the error and should hopefully have a new test installer ready soon.

Original comment by: @cryos

ghutchis commented 15 years ago

I have prepared a test installer that injects an environment variable into Avogadro. It isn't great as it adds another Windows specific bit of code, but Qt does not seem to address this in their API. Please test and see if it runs OK from a shortcut. We should not depend upon the current working directory to load things.

http://blog.cryos.net/uploads/Avogadro-0.9.1-win32-test.exe

This works locally but I would appreciate confirmation it works before committing the change.

Original comment by: @cryos

ghutchis commented 15 years ago

Well this looks like a reasonable fix. I applied it to trunk and hopefully Tim will rebuild the Python sources soon. A workaround is to set the working directory of the shortcut, ultimately it would be good to improve the handling of the directory to load data files in OpenBabel itself. Please report any further problems if you see them using the test installer.

Original comment by: @cryos

ghutchis commented 15 years ago

I'm marking this as fixed, pending further comment from the original bug poster. If no comment is made, it will close as being resolved in 14 days.

Original comment by: @ghutchis

ghutchis commented 15 years ago

I was the original poster...Yes if you add bin to the run directory it runs just fine - thanks. This is great work! Is there a plan for tools for single torsion and double torsion potential surface plots?

Original comment by: nobody

ghutchis commented 15 years ago

The fix I implemented is more robust and will be in the 0.9.2 release. We are always interested in ideas for new tools/features, they would be better added as feature requests, discussed on the mailing list, or (my favourite) contributed by interested parties. Thanks for reporting this issue.

Original comment by: @cryos