mask {<xray-mask-statement>} end
<xray-mask-statement> :==
averaging_mode=<logical>
If true: symmetry operations and lattice translations will be encoded
within the mask region using negative entries. This is required if the
mask is to be used for density averaging.
mode=sigma|vdw|probe|fbox
Method used to determine which points lie within the mask:
- fbox: box mask: mask<=0 within box extent and 1 outside
- sigma: molecular mask: use sigma values + probe radius
- vdw: molecular mask: use vdw radii + probe radius
- probe: molecular mask: use only probe radius
Default=vdw
partition=<integer>
Number of shells to partition points into outside molecular mask.
Default=1
The following symbols are declared:
- $inside: percentage of unitcell volume inside mask
- $outside: percentage of unitcell volume outside mask
- $averadius: atomic mask radius averaged over selected atoms
The resulting map is:
- 0 within partition 1=(atom+probe-shrink) around atoms
- 1 within partition 1 and 2
- n within partition n and n+1
- the number of shells outside all partitions.