Skip to content

3-vector for coordinates? #55

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom
Open
timholy opened this issue Aug 19, 2024 · 1 comment · May be fixed by #70
Open

3-vector for coordinates? #55

timholy opened this issue Aug 19, 2024 · 1 comment · May be fixed by #70

Comments

@timholy
Copy link
Collaborator

timholy commented Aug 19, 2024 •
edited
Loading

Most of the structs in this package are now quite efficient, but I see one more potential opportunity: Atom's coords field is a Vector{Float64}. Assuming this will always be a 3-vector, one option would be to create a Coordinates type. MIToS does this already, although their array type is immutable. Is this kind of change something worth considering? Would it need to be mutable? I'm thinking of methods like applytransform!.
@jgreener64
Copy link
Member

Yes we should think about doing something like this. Coordinates will always be a 3-vector.

We would want to be able to change the coordinates of an atom but could make Atom itself mutable and keep the coordinates immutable, assigning new coordinates via coords!/x!/y!/z!. In that case SVector{3, Float64} might be sufficient. If making Atom mutable gives slowdowns we could try MVector too.

@timholy timholy linked a pull request May 8, 2025 that will close this issue
Open
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

Improve read perf, store coords as SVector BioJulia/BioStructures.jl
2 participants
@timholy @jgreener64