f_map = open("map_route.dict", 'r') map_route = pickle.load(f_map) f_map.close() #********************************* #load in cathdb and extract info #********************************* ss_indices = map_route['map_route'][0] s1_profile = ss_profiles[ss_indices[0]][int(sys.argv[1])] s2_profile = ss_profiles[ss_indices[1]][int(sys.argv[2])] smotif = ud.getSmotif(s1_profile, s2_profile) rdc_file, ss_seq, cathdb = ud.initData() cath_entries = ud.extractCath(smotif, cathdb) print sys.argv[1], sys.argv[2], s1_profile, s2_profile print smotif print len(cath_entries) #********************************* # Search for needles in the haystack #********************************* B0 = 18.8 TinK = 298.0 Sorder = 1.0 scal = rf.rdcScal(Sorder, B0, TinK) homologs=[] # specify homologs to exclude from calculation sort_nchi={}
# top_entry has previously fit tensor information and coordinates # the domin in this context is previous domain and the current domain is referred to as # "entry" in the pymol fit top_entry = top_dict [top_list[int(sys.argv[3])]] profile=get_profile(ss_profile,csmotif_index) print profile csmotif_subentry=profile[int(sys.argv[4])] dir_name,domain,s1_struct,s2_struct,smotif,direction = generate_smotif(top_entry,csmotif_index,csmotif_subentry,sys.argv[3],sys.argv[4]) print dir_name,domain,s1_struct,s2_struct,smotif,direction save_dir=get_simple_save_dir(csmotif_index,sys.argv[3],sys.argv[4],direction) print save_dir cath_list = ud.extractCath(smotif,cathdb) print s1_struct,s2_struct,smotif,domain,len(cath_list) ntags, tsets, npc_files=gettaginfo(broker_file) fit_data=[ss_seq,ntags,tsets,npc_files,s1_struct,s2_struct,top_entry] hit_list_dict =pymol_filter(dir_name,domain,cath_list,rmsd_cutoff,direction,save_dir,fit_data) if hit_list_dict: fout=open("pre_"+save_dir[2:]+".dict",'w') pickle.dump(hit_list_dict,fout,protocol=0) fout.close() sys.exit()