⌨️ Command Line Interface

Generate energy voxels from a directory containig .cif files.

usage: python -m moxel [-h] [--version] [-n grid_size] [-c cutoff]
                       [-e epsilon] [-s sigma] [--cubic-box] [--length LENGTH]
                       [-o output]
                       directory

Positional Arguments

directory

Named Arguments

--version

show program’s version number and exit

-n

Number of grid points along each dimension.

Default: 25

-c

Cutoff radius (Å) for the LJ potential.

Default: 10

-e

Epsilon (ε/K) value for the probe atom.

Default: 50

-s

Sigma (σ/Å) value for the probe atom.

Default: 2.5

--cubic-box

Set the simulation box to cubic.

Default: False

--length

The size of the cubic box in Å. Takes effect only if flag –cubic-box is set.

Default: 30

-o

Pathname to the file holding the voxels. If not specified, voxels are stored in ./voxels.npy.

A command line utility based on the MOXελ package.