update: for the realisation I have tried to use sep_state script with python version
so I modified sep_state adding superimposition # pymol_save.py# from pymol import cmd import glob import re def save_sep(prefix=''): obj_list = cmd.get_names("public_objects") if obj_list: for i in range(len(obj_list)): obj_name = "%s%s.pdb" % (prefix, obj_list[i]) cmd.save(obj_name, obj_list[i]) print "Saving %s" % obj_name else: print "No objects found" cmd.extra_fit('name CA', '*', 'super') cmd.extend('save_sep', save_sep) and use it with my pdbs pymol ${output}/*.pdb -ckqr pymol_save.py > ${output}/!temp/rmsf_fit.log it align ensemble but did not save the resulted pdbs in separate files. Finally, the same happenes when I open it in Pymol GUI pymol-2.2.0 *.pdb pymol_save.py remarkably when I use in this GUI session just a command 'save_sep' it saves the files within the same directory (Which is ok!) however cmd.extend('prefix', save_sep)does not work :( чт, 27 июн. 2019 г. в 11:48, James Starlight <jmsstarli...@gmail.com>: > > Dear Pymol users! > > I have a folder with many pdb files. I would like to use pymol in > no-gui mode in order to i)load all pdb within the pymol; ii) > superimpose each pdb agains the first (top) pdb; iii) save sperimposed > pdbs into the new folder under the SAME names of pdbs. > > Here is model of my script, which should be modified according to the > indicated commentaries (mostly on the step of saving results). > > ${pymol} -c -d " > from pymol import cmd > # we open at once all pdbs which have "B-factors" suffix in its name! > cmd.load('${output}/!temp/B-factors*') > # it do almost what I want in terms of the superimposition, however > not all snapshots are aligned properly > cmd.extra_fit('name CA', '*', 'super') > # here the most tricky part that should be modified since I need to > save snapshots using some command keeping its original names! > cmd.save('output' + '.pdb') > " > > so the task is that I would like to use it in one command rather then > to put inside the loop (e.g. opening 2 snapshots for each time to make > mobile, reference superimposition, which is more easy way). > > Thank you in advance! > James _______________________________________________ PyMOL-users mailing list Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net Unsubscribe: https://sourceforge.net/projects/pymol/lists/pymol-users/unsubscribe