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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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Import dialog #872

Closed ghutchis closed 8 years ago

ghutchis commented 15 years ago

Could you change input dialog to make possible load outputs of computational programs with non-OpenBabel extensions. For example, .out extension is widely used, and default extension for GAMESS US is .log, not *.gamout. It's painful to rename files before opening them. Of course, in such case it's more difficult to automagically determine file type, but it's not required because user definitely knows what computational package was used

Reported by: @annulen

ghutchis commented 15 years ago

I guess you are talking about the "File->Open" dialog, not the "File->Import..." dialog?

Hrm, what might make sense would be to extend the .out file format sniffing to .log as well (to be done in OpenBabel maybe, not sure).

Then, avogadro could present something like "Computational chemisty output (.out/.log)" and filter those.

For the computational chemistry choices (currently gamess and gaussian, and maybe hyperchem), adding .out/.log as well to the filter might be ok.

One step further would be something like "GAMESS (.)" which lets the user specify any file and force OpenBabel to open it as GAMESS. Not sure this is worthwhile though, as it would inflate the open dialog.

Original comment by: @mbanck

ghutchis commented 15 years ago

Actually, OpenBabel already supports "*.log" as wildcard extension, it is just Avogadro which needs to add it to its input filter I guess.

Original comment by: @mbanck

ghutchis commented 15 years ago

This is now fixed in my git repository and will be pushed into the next release. As long as you have Open Babel 2.2.1 or later, you will be able to read in files ending with .out or .log with the File->Open dialog.

Open Babel will figure out the type of file by the contents. (It's not so hard, since most programs announce their format.)

Original comment by: @ghutchis