def hl_diff_calc(all_mol_coords): '''controls h**o lumo difference workflow''' com_files = ga_setup_selection.com_generator_neutral_grndst(all_mol_coords) job = group([run_gausshl.s(com) for com in com_files]) run_job = job.apply_async() result1 = run_job.get() return result1
def max_dipole_calc(all_mol_coords): '''controls the max dipole workflow''' com_files = ga_setup_selection.com_generator_neutral_grndst(all_mol_coords) job = group([run_gaussmd.s(com) for com in com_files]) run_job = job.apply_async() result1 = run_job.get() return result1
def max_dipole_calc(all_mol_coords): '''controls the max dipole workflow''' com_files = ga_setup_selection.com_generator_neutral_grndst(all_mol_coords) job = group([run_gaussmd.s(com) for com in com_files]) run_job = job.apply_async() result1 = run_job.get() return result1
def hl_diff_calc(all_mol_coords): '''controls h**o lumo difference workflow''' com_files = ga_setup_selection.com_generator_neutral_grndst(all_mol_coords) job = group([run_gausshl.s(com) for com in com_files]) run_job = job.apply_async() result1 = run_job.get() return result1
def reorg_en1(all_mol_coords): '''runs initial reorganisation energy calculations''' com_files_neut = ga_setup_selection.com_generator_neutral_grndst(all_mol_coords) com_files_neg = ga_setup_selection.com_generator_neg_mol_neg_geom(all_mol_coords) com_files = com_files_neut + com_files_neg job = group([run_gauss.s(com) for com in com_files]) run_job = job.apply_async() result1 = run_job.get() return result1
def reorg_en1(all_mol_coords): '''runs initial reorganisation energy calculations''' com_files_neut = ga_setup_selection.com_generator_neutral_grndst( all_mol_coords) com_files_neg = ga_setup_selection.com_generator_neg_mol_neg_geom( all_mol_coords) com_files = com_files_neut + com_files_neg job = group([run_gauss.s(com) for com in com_files]) run_job = job.apply_async() result1 = run_job.get() return result1
gen_counter = 1 gen_name = str(args.population_size)+"_"+str(gen_counter) smiles_string = 'c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1' #temp_list = list(smiles_string) #mutant = ga_setup_selection.mutator(temp_list, mutation_factor = 10, N_number=5) #mutant_string = ''.join(mutant) #m3 = Chem.MolFromSmiles(mutant_string) #print mutant_string #if args.setup_ga_run == "Y": pop = ga_setup_selection.generate_initial_population(smiles_string,args.population_size,args.nitrogen_number) print len(pop) mol_lst = ga_setup_selection.mol_name_maker(pop) all_mol_coords = ga_setup_selection.coords_generator(mol_lst) print len(all_mol_coords) ga_setup_selection.com_generator_neutral_grndst(all_mol_coords) #ga_setup_selection.com_generator_neg_mol_neg_geom(all_mol_coords) dump_list = [] for m in mol_lst: name = m.GetProp("_Name") pm = AllChem.PropertyMol(m) pm.SetProp("_Name", name) pm.SetProp("_Energy", None) dump_list.append(pm) cPickle.dump(dump_list, open(gen_name)+"_gen.p", "w+") #if args.setup_ga_run == "N": #getting right pickle, should always be the latest one gen_picks = glob.glob("*_gen.p") sorted_gen = sorted(gen_picks, key=lambda gen: int(gen.split("_")[1])) latest_gen = sorted_gen[-1]