def test_swap_charge(): out = swap_charge(ref_mol2, fix_mol2, template_col=-1, target_col=-1) assert('\n'.join(out) == result)
quit() if not args.input2: print('Please provide an input file via the -i2 flag. Use --help for more information.\n') quit() # get mol2 in line list format ref_mol2 = split_multimol2(args.input1) ref_mol2 = next(ref_mol2)[1].split('\n') fix_mol2 = split_multimol2(args.input2) fix_mol2 = next(fix_mol2)[1].split('\n') # apply the charge fix out_cont = swap_charge( template_mol2=ref_mol2, target_mol2=fix_mol2, template_col=args.reference_column, target_col=args.target_column ) if args.output: with open(args.output, 'w') as out_file: out_file.write('\n'.join(out_cont)) else: print('\n'.join(out_cont))