profiles = ud.getSSProfile(ss_profiles,csmotif) sc_profile = profiles[int(sys.argv[4])] # sort_nchi[sum(temp_nchi)]=[temp_nchi,temp_tensor, log, domain] log = top_entry[-2] dir_name, sp_profile, domain, direction = getSx(log, csmotif) if direction == 'left': smotif = ud.getSmotif(sc_profile, sp_profile) else: smotif = ud.getSmotif(sp_profile, sc_profile) print csmotif, psmotif, smotif init_data = ud.testinitData('rdc_file', 'ss_seq', 'cathdb', 'rmsd_cutoff') rdc_file, ss_seq, cathdb, rmsd_cutoff = init_data[0], init_data[1], init_data[2], init_data[3] cath_entries = ud.extractCath(smotif, cathdb) #********************************* # Search for needles in the haystack #********************************* B0 = 18.8 TinK = 298.0 Sorder = 1.0 scal = rf.rdcScal(Sorder, B0, TinK) rdcd = ParaData(['rdc', ss_seq, rdc_file]) rdc_data = rdcd.processParaData()
psmotif = ud.startUp(boot_data) csmotif = ud.getNextSmotif(map_route,psmotif) print psmotif, csmotif #backup psmotif boot file move_bf="mv boot_rn.dict boot_"+str(psmotif[0])+"_"+str(psmotif[1])+".dict" os.system(move_bf) #************************ # Get the corresponding Profiles for current Smotif #************************ profile = ud.getSSProfile(ss_profiles,csmotif) print profile init_data = ud.testinitData('population') population = init_data[0] if ud.stitchData(psmotif): top_dict, top_list = ud.getUniqueTop(psmotif, population, cutoff=90.0) print top_list for tl in top_list: print tl print top_dict[tl][-2] run_seq = ud.getRunSeq(top_list, profile) #************************ # Schedule Jobs #************************ machines=ud.parseMachines('mpi_hostfile')
#load in profile and map dict #************************ brokerin= open('../setup/broker-ts3.txt','r') ntags, tsets, npc_files=gettaginfo(brokerin.readlines()) brokerin.close() f_ss=open("ss_profiles.dict",'r') ss_profile=pickle.load(f_ss) f_ss.close() f_map=open("map_route.dict",'r') map_route=pickle.load(f_map) f_map.close() init_data = ud.testinitData('broker_file', 'ss_seq', 'cathdb') rdc_file, ss_seq, cathdb = init_data[0], init_data[1], init_data[2] s1,s2=get_r0(map_route['map_route']) s1_list,s2_list=get_profiles(s1,s2,ss_profile) s1_struct=s1_list[int(sys.argv[1])] s2_struct=s2_list[int(sys.argv[2])] #smotif= get_smotif(s1_struct,s2_struct) smotif = ud.getSmotif(s1_struct, s2_struct) # ss_array has [['helix', 22, 2, 23], ['SStruct', len(SStruct),start_res, end_res]] print smotif , s1_struct, s2_struct