Gaussian Cube File Shape

[Ali-Tehrani]

Working with proteins generates Gaussian cube files that are in angstrom. In particular, the pdb2pqr tool "dx2cube" converts the volumetric data from an electrostatic calculation into a Gaussian cube file.

This reports the shape in negative numbers, because it is in Angstrom. See the Gaussian cubegen documentation here:

This results in a error using Grid.cubic.UniformGrid.readcube because it assumes the shape is positive.
The easy fix is to take the absolute value of the shape, but I think it's important to return a flag indicating what units Bohr or Angstrom it is in.

[shubhamachary56821]

Can I work on this issue, could U assign it to me?

[PaulWAyers]

Sure, we appreciate your engagement.