Add a new volumetric dataset to a molecule

  • molid (int) – Molecule ID to add dataset to
  • name (str) – Dataset name
  • size (3-tuple of int) – Size of grid data in X, Y, and Z dimensions
  • data (list of float) – Grid data, of length xsize * ysize * zsize
  • origin (3-tuple of float) – (x,y,z) coordinate of grid origin, at lower left rear corner of grid. Defaults to (0,0,0)
  • xaxis (3-tuple of float) – (x,y,z) vector for X axis. Defaults to (1,0,0)
  • yaxis (3-tuple of float) – (x,y,z) vector for Y axis. Defaults to (0,1,0)
  • zaxis (3-tuple of float) – (x,y,z) vector for Z axis. Defaults to (0,0,1)