# sump

Adding up occupancies to a fixed value

[val=1] [esd=0.01] [part=new_part] [occupancy] [atoms] [-p=1]

Creates a new linear equation. If any of the selected atoms has refinable or fixed occupancy, a new variable is added with the value 1/(number of given atoms). Otherwise, an already used variable is used with weight of 1.0. Also look at >>part command.

If 3 atoms (A1, A2, A3) are selected, this command will generate three free variables (var1, var2 and var3) and insert the 1 1 var1 1 var2 1 var3 instruction (equivalent to

$1 = 1 \times occ(A1) + 1 \times occ(A2) + 1 \times occ(A3)$