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Add reference point to geometric selections

Open richardjgowers opened this issue 1 year ago • 3 comments

Is your feature request related to a problem?

We currently have a bunch of selections that are select_atoms('sphzone 3.0 protein'), for a full list:

https://docs.mdanalysis.org/stable/documentation_pages/selections.html#geometric

This takes the COG of a selection to use as a reference point. Sometimes it would be nice to manually specify the reference point

Describe the solution you'd like

To select a spherical zone around point x=1.1 y=1.2 z=1.3, something like:

select_atoms('sphzone 3.0 point 1.1 1.2 1.3')

Describe alternatives you've considered

Additional context

richardjgowers avatar Nov 14 '23 10:11 richardjgowers

Hi @richardjgowers can I start working on this?

abdulasiraj avatar Nov 18 '23 14:11 abdulasiraj

@abdulasiraj yep, if you think you can solve the issue then go for it!

richardjgowers avatar Nov 18 '23 14:11 richardjgowers

Hey @richardjgowers I think we have to create an additional Refpoint class or modify the Point class because currently, the point class needs its own cutoff while we already provided cutoff for sphzone. let me know what you think. thanks!

abdulasiraj avatar Nov 26 '23 07:11 abdulasiraj