OpenChemistry / avogadrolibs

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
https://two.avogadro.cc/
BSD 3-Clause "New" or "Revised" License
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Copy / paste or export property dialogs #1505

Closed maverick422 closed 10 months ago

maverick422 commented 11 months ago

How can I get the output file of various types of properties in the analysis like atom and bond, dihedral angle properties, I mean to output these parameters in the form of a file like excel file

welcome[bot] commented 11 months ago

Thanks for opening your first issue here! Please try to include example files and screenshots if possible. If you're looking for support, please post on our forum: https://discuss.avogadro.cc/

ghutchis commented 11 months ago

@Surajjalpun2002 - can you take a look at #1506 and see if we can add a small context menu with "Copy" and "Export CSV" or similar options?

https://stackoverflow.com/a/24255300/131896

Surajjalpun2002 commented 11 months ago

will do.

maverick422 commented 11 months ago

I am very grateful for this, but I have another question, when I use the export tool to export the data file of LAMMPS, the file seems to be missing the information about bonds and others, so that in ovito, there is an error message said ‘’Bond type out of range in Bonds section of LAMMPS data file at line 654‘’.I'm not sure if it's just me or something else, since I have windows 10, Avogadro version 1.98.1 and Avogadro Library fersion: 1.98.1, and I'm constructing a macromolecular structure with six monomers crosslinked. I've tried other formats of output files that don't seem to work to keep the bond properties and so on, so I'm filing this ISSUE about the properties information and look forward to your reply, thanks!

Surajjalpun2002 commented 10 months ago

image image is this fine?

ghutchis commented 10 months ago

Yes. It might be useful to also add an "Export..." command that brings up a dialog, but this is a great start.

Surajjalpun2002 commented 10 months ago

image image image

currently only csv file can be created though

ghutchis commented 10 months ago

Sure, looks good. Can you submit a pull request? Thanks!

ghutchis commented 10 months ago

Fixed by #1515 thanks!