I posted an “insert crystal” feature to give Avogadro a crystal library of common structures, much like the molecular fragment database.
I’m now re-thinking the UI aspect of this. Right now, the patch adds a command to Build->Insert->Crystal right below the molecular fragments.
In some sense, that isn’t consistent because we add molecular fragments to “grow” a molecule. The crystal library mostly replaces the current system.
So I’m wondering if we should add a command under File->Import to read from the crystal library? Should I do the same thing for the molecular fragment database? This would save a few clicks for people looking to do simulations on common molecules: instead of creating a new file, and inserting a fragment, they can also import the molecule directly. The dialog box would look identical, but it would be a different (more intuitive) way to find it?
Thoughts?
-Geoff
On Mon, Nov 7, 2011 at 12:12 PM, Geoffrey Hutchison geoff.hutchison@gmail.com wrote:
I posted an “insert crystal” feature to give Avogadro a crystal library of common structures, much like the molecular fragment database.
I’m now re-thinking the UI aspect of this. Right now, the patch adds a command to Build->Insert->Crystal right below the molecular fragments.
In some sense, that isn’t consistent because we add molecular fragments to “grow” a molecule. The crystal library mostly replaces the current system.
So I’m wondering if we should add a command under File->Import to read from the crystal library? Should I do the same thing for the molecular fragment database? This would save a few clicks for people looking to do simulations on common molecules: instead of creating a new file, and inserting a fragment, they can also import the molecule directly. The dialog box would look identical, but it would be a different (more intuitive) way to find it?
I would like this feature – I usually just want to replace the
current molecule with a fragment, and the import menu sounds like a
good home for this functionality. I also agree that “inserting” a
crystal into an existing crystal doesn’t make a whole lot of sense 
Dave
On Mon, Nov 7, 2011 at 12:53 PM, David Lonie loniedavid@gmail.com wrote:
On Mon, Nov 7, 2011 at 12:12 PM, Geoffrey Hutchison geoff.hutchison@gmail.com wrote:
I posted an “insert crystal” feature to give Avogadro a crystal library of common structures, much like the molecular fragment database.
I’m now re-thinking the UI aspect of this. Right now, the patch adds a command to Build->Insert->Crystal right below the molecular fragments.
In some sense, that isn’t consistent because we add molecular fragments to “grow” a molecule. The crystal library mostly replaces the current system.
So I’m wondering if we should add a command under File->Import to read from the crystal library? Should I do the same thing for the molecular fragment database? This would save a few clicks for people looking to do simulations on common molecules: instead of creating a new file, and inserting a fragment, they can also import the molecule directly. The dialog box would look identical, but it would be a different (more intuitive) way to find it?
I would like this feature – I usually just want to replace the
current molecule with a fragment, and the import menu sounds like a
good home for this functionality. I also agree that “inserting” a
crystal into an existing crystal doesn’t make a whole lot of sense
I concur - I think import would be a great spot for this as crystals
do seem to need to mostly take over rather than be inserted.
Marcus