Best guess for representation

[hainm]

This is my wish list but might be very low priority.

Supposed I have a molecule and load to ngl. I do not have artistic eye but wanting to have nice rendering. I just want to have an option, such as 'I am lucky' to have ngl to o make best guess to make nice representation for me. (So I can make good figure for publication)

[arose]

Interesting idea. This would involve deciding which representations to show and and at what orientation. It would be nice to have good initial representation and orientation when loading a file. Some ideas.

Representations

• have a decision tree that depends on what types of molecules in what quantity are present
• just a default set of representations/selections

Orientation

• you could orient it with respect to the principal axes, e.g. looking down the smallest one
• you could look down a symmetry axis
• maximize surface visibility

[arose]

the dev branch has now a much better default representation defined in stage.defaultRepresentation( component )and used viastage.loadFile( url, { defaultRepresentation: true } )`

Also see: https://github.com/arose/ngl/blob/dev/js/ngl/stage.js#L184

[hainm]

cool. would love to see in nglview.

[hainm]

nv.show_pytraj(traj, guess_repr=True)