layout layout and orientation of the mask to be created

param atom site radius and unit cell extension radius

MKMASK Option Code

input/output read21 read mask grid from record 21

print print mask

atom overlap sum sum atom sites in molecule region

layout 1-3 grid directions x, y, z of the mask specified as

la layer do down ac across

4-6 total number of grid points along x, y, z¹

7-9 grid increments along x, y, z

1 Number of points output in any grid direction equals total pts/inc.

param 1-3 radius of atom sites represented in the mask along x, y, z (A) 2.0

4-6 extension of a, b, c cell boundaries

Atom site data in this extended region of the mask will be symmetrically mapped into the main unit cell of the mask.