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]
