Edit molecule name, charge, and spin in properties

[ghutchis]

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[ghutchis]

Thoughts @matterhorn103

[avo-bot]

This pull request has been mentioned on Avogadro Discussion. There might be relevant details there:

https://discuss.avogadro.cc/t/november-2024-live-updates/6446/1

[github-actions]

Here are the build results
Avogadro2.AppImage
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[matterhorn103]

Looks good to me! :) I have some thoughts but none of it is necessary, and could definitely be kicked down the line, they would just improve the experience.

The first thing I notice is that the spin can go lower than 1, which obviously it shouldn't.

Secondly, we know for a fact that some combinations of charge and spin are not valid based on the proton count, so is it possible that we can have the +/- arrows be a bit smarter? By that I mean:

1. Every time the charge is changed by 1 using the arrows the spin should change by 1 to match, either from 1 to 2 or 2 to 1 (i.e. the spin is always the lowest valid value)
2. When the spin is changed with the arrows it should go in steps of 2 (and the charge is not changed). That way the arrows cycle between the valid spin states. For example incrementing the spin of a singlet would make it a triplet. This halves the number of necessary clicks!
3. None of this should apply to when the numbers are typed, where the user should be able to choose freely just as they can now - this is important so they can override any errors in Avogadro's logic

If you were particularly keen for suggestions I'd also say that in an ideal world you would see the +/- arrows even before you click the field so it's clear they're editable, like how it is in the Manipulate Tool for example. But I suspect your choice of widgets is limited in the table?

[ghutchis]

The first thing I notice is that the spin can go lower than 1, which obviously it shouldn't.

Ugh, that was a typo. Sorry.

When the spin is changed with the arrows it should go in steps of 2 (and the charge is not changed). That way the arrows cycle between the valid spin states. For example incrementing the spin of a singlet would make it a triplet. This halves the number of necessary clicks!

I think you mean in the input generators? At least for me, the table doesn't show any kind of arrows. There is only minimal validation at the moment.

I get your idea (i.e., to make sure the number is always valid) but I think I'd still leave it to the user. What if I have a molecule and want to run the radical cation. Do I have to change the charge before I can change the spin state? That seems non-intuitive. Some sort of color or warning that the spin state and charge are inconsistent might make sense though.

There's some code in the Molecule class that works like you describe. If I draw out a molecule and change the charge to +1 or -1, it will change the auto-defined multiplicity to 2 (and back to 1) according to the number of electrons.

[ghutchis]

But some of this is probably better on the forum than buried in the pull request comments.

[matterhorn103]

I think you mean in the input generators? At least for me, the table doesn't show any kind of arrows.

No, I mean in the molecular properties table. They only show up when I click to edit the fields, but they're there.

What if I have a molecule and want to run the radical cation. Do I have to change the charge before I can change the spin state?

The way I'm suggesting, you would in this case never have to change the spin state, because it would automatically be the radical cation after increasing the charge.

Maybe the idea would be more intuitive if it was separate buttons labelled as what they actually are: "add/remove an electron" and "increase/decrease spin".

Because I think those are the two actions that people actually want to do - either ionize their molecule or go from low-spin to high-spin.

There's some code in the Molecule class that works like you describe. If I draw out a molecule and change the charge to +1 or -1, it will change the auto-defined multiplicity to 2 (and back to 1) according to the number of electrons.

Good to know :)

But some of this is probably better on the forum than buried in the pull request comments.

Probably, I can open a thread tomorrow if you don't.

[github-actions]

Here are the build results
Ubuntu-Latest.tar.gz
Avogadro2.AppImage
Win64.exe
Artifacts will only be retained for 90 days.

[github-actions]

Here are the build results
Ubuntu-Latest.tar.gz
Avogadro2.AppImage
Win64.exe
Artifacts will only be retained for 90 days.