On Wed, 2021-06-23 at 16:24 +0200, Guenter Fritz wrote: > > I am running a very short python script in coot to do some automatic > fitting. So far I used the fit_protein option. I want to have a try on > auto_fit_best_rotamer. If possible I would like to fit sidechains of all > residues or a selection of residues.
OK. Have a look at backrub-rotamers-for-chain in scheme/fitting.scm I didn't get around to translating it, it seems. But you can. Just tweak the syntax to use prefix notation, add a few commas and you should be good. > > Arguments are: auto-fit-best-rotamer (resno alt-loc ins-code chain-id > imol-coords imol-map clash-flag lowest-rotamer-probability) > > And I want to have something like below, the arguments I want to change > marked by question marks: > > auto_fit_best_rotamer( ?residues x-y?, "", "", "", 0, 0, > ?maybe-no-clash-flag? , 0.01) Alternatively this is how you'd iterate over all chains. You can add a test for your particular chain if you wish clash_flag = 1 for chain_id in chain_ids(imol): if not is_solvent_chain_qm(imol,chain_id): n_residues = chain_n_residues(chain_id,imol) for serial_number in range(n_residues): res_name = resname_from_serial_number(imol, chain_id, serial_number) res_no = seqnum_from_serial_number(imol, chain_id, serial_number) ins_code = insertion_code_from_serial_number(imol, chain_id, serial_number) res_atoms = residue_info(imol, chain_id, res_no, ins_code) if ins_code is not None: if len(res_atoms) > 3: alt_conf = "" # don't fit residues with alt confs auto_fit_best_rotamer(res_no, alt_conf, ins_code, chain_id, imol, imol_map, clash_flag, 0.1) Paul ######################################################################## To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT&A=1 This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/