Representation params

[sbittrich]

Description

Basic support for representation-specific parameters.

Any other params that we want to support at this point?

Should we add some validation? Things like component.representation(type="cartoon", ignore_hydrogens=True) can be done, but ignore_hydrogens won't be propagated to the final JSON.

Actions

• Added description of changes to the [Unreleased] section of CHANGELOG.md
• (Optional but encouraged) Added example(s) for new feature(s) in this PR to app/api/examples.py

[sbittrich]

@dsehnal Is this the right direction?

[dsehnal]

Yeah, this is what I had in mind.

[dsehnal]

Adding type: Literal["cartoon"] = "cartoon" here would help with the issue you mentioned, where you would not be able to mix properties for different kinds (although, for that, might have to add class Config: extra = "forbid" to the pydantic model).

[sbittrich]

Looked into this and updated make_params to raise an exception if there are "unconsumed" properties (a9b471b). Doesn't affect other examples and, at least, gives users an error rather than silently ignoring potential mistakes.

[dsehnal]

Like the dictionary approach. Maybe can do this too so the type doesn't have to be repeated:

Suggested change

	RepresentationTypeParams: Dict[RepresentationTypeT, Type[Union[CartoonParams, BallAndStickParams, SurfaceParams]]] = {
	"cartoon": CartoonParams,
	"ball_and_stick": BallAndStickParams,
	"surface": SurfaceParams,
	}
	RepresentationTypeParams = {
	t.__fields__["type"].default: t for t in (CartoonParams, BallAndStickParams, SurfaceParams)
	}

[sbittrich]

Nice, moved to that impl with 9a46576.