On 30/12/13 17:42, Oliver Clarke wrote:
And here is a more compact/elegant version courtesy of Paul that accomplishes a
similar function in half the code - morphing with a radius decreasing from 12
to 6 Å over an arbitrary number of cycles, using a map initially blurred with a
B-factor of 100, decreasing incrementally to 0 (the original map) over the
course of the procedure:
I did some experimenting and I have been won over to the idea of an
initial RBR (into a blurred map), so adding that and fixing the typos,
reso_morph becomes:
def reso_morph(imol, imol_map, n_rounds):
turn_off_backup(imol)
set_refinement_immediate_replacement(1)
sharpen(imol_map, 150)
for ch_id in chain_ids(imol):
if is_polymer_chain(imol, ch_id):
rigid_body_refine_by_atom_selection(imol, '//'+ch_id)
accept_regularizement()
for round in range(n_rounds):
f = float(round)/float(n_rounds)
for ch_id in chain_ids(imol):
if is_polymer_chain(imol, ch_id):
# play with these numbers
radius = 8 * (2 - f) - 3
sf = 120 * (1 - f)
sharpen(imol_map, sf)
morph_fit_chain(imol, ch_id, radius)
