Gradient calculation should respect arbitrary grid spacing

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

Gradient calculation should respect arbitrary grid spacing #115

Closed ctlee closed 1 week ago

ctlee commented 9 months ago

The evaluations of derivatives of height field on the grid currently assume unit grid spacing without enforcement. The computed curvatures will be incorrect if the actual grid spacing isn't one.