On 19/05/2019 21:40, Ahmad Khalifa wrote:
Hello,
I want to write a script that does the following:
for a bunch of chains and atom numbers:
go to chain letter and atom number
do sphere refinement
This should get you started:
imol = 0
residue_list = [["A", 10, ""], ["A", 20, ""], ["A", 30, ""], ["A", 40, ""]] #
for example
set_undo_molecule(imol)
for rs in residue_list:
rnr = residues_near_residue(imol, rs, 4.2)
rset = rnr + rs
distortion_pre = residues_distortions_py(imol, rset)
with_auto_accept([refine_residues, imol, rset])
distortion_post = residues_distortions_py(imol, rset)
if post_model_is_better_model(distortion_pre, distortion_post):
pass
else:
apply_undo()
Have fun writing the post_model_is_better_model() function
Paul.
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