On 29/01/2018 13:11, René Wintjens wrote:
I'll take a look for map-to-model-correlation function.
In the meantime, I wonder if simply the function (density-at-point) computed at the ligand coordinates on an
omit map would be easier to compare the ligand fits to the density.
You could do that straightforwardly. Use residue-info to return a list of
atoms in the residue:
(let ((sum 0))
(for-each (lambda (atom) (let ((dv (apply density-at-point (cons (imol-refinement-map) (list-ref atom
2)))))) (set! sum (+ sum dv))) atoms)
..
)
... or maybe you want some other map other than the refinement map. There is no function to return the
"chosen" difference map.
Paul.
