grid 0.4.4

Volumetric data module

Grid contains objects and functions pertaining to 3D volumetric (grid) data. It was specifically written for 3D-RISM distribution data but is by no means limited to such data. Grid requires numpy.

Typical usage often looks like this:

#!/usr/bin/env python

import grid

mygrid = grid.dx2Grid("mydxfilename")

Some files can be converted now using gridconvert.py:

gridconvert.py mydxfile.dx grd

Will yield an Accelrys DS .grd file