Define grid size for different box shapes.

MDAnalysis / membrane-curvature

MDAnalysis tool to calculate membrane curvature.

https://membrane-curvature.readthedocs.io/

GNU General Public License v3.0

29 stars 6 forks source link

Define grid size for different box shapes. #35

Closed ojeda-e closed 3 years ago

ojeda-e commented 3 years ago

As pointed out by @orbeckst, after initial refactor in #34 the grid is assumed to be square. The grid should accept at least rectangular shapes.

To do:

[ ] Define the size of the grid by at least x and y. Suggestion: box_size = max(u.dimensions[0], u.dimensions[1])
[ ] Add xfail for orhtorombic/triclinic box.

ojeda-e commented 3 years ago

I think we I can close this issue since we have self.x_range = x_range if x_range else (0, universe.dimensions[0]) self.y_range = y_range if y_range else (0, universe.dimensions[1])

in base.py and respective tests with rectangular box sizes.

Do you agree @orbeckst @IAlibay @lilyminium ? Am I missing something here? Thanks.

lilyminium commented 3 years ago

If you add a rectangular grid test then yeah I think this is covered!