diff --git a/combine_data_NAMD_GOMC.py b/combine_data_NAMD_GOMC.py index 3e6cd53..c7501d2 100644 --- a/combine_data_NAMD_GOMC.py +++ b/combine_data_NAMD_GOMC.py @@ -13,6 +13,7 @@ # combines the data from the MD/MC simulations (NAMD/GOMC) for the NPT, NVT, GEMC, and GCMC ensembles # or just combines the log files for the NAMD-only or GOMC-only simulations. + # ************************************************* # The python arguments that need to be selected to run the simulations (start) # ************************************************* @@ -949,9 +950,7 @@ def get_gomc_log_data( ) if stat_titles_box_x_iteration[z] == "TOT_DENSITY": e_stat_values_gomc_kcal_per_mol_box_x_iteration_list.append( - str( - float(stat_values_box_x_iteration_list[z]) / 10**3 - ) + str(float(stat_values_box_x_iteration_list[z]) / 10**3) ) else: e_stat_values_gomc_kcal_per_mol_box_x_iteration_list.append( @@ -1000,10 +999,14 @@ def get_gomc_log_data( str(e_titles_kcal_per_mol_stat_titles_gomc_box_x_iter_list[0][0]) != "#" ): - e_titles_kcal_per_mol_stat_titles_gomc_box_x_iter_list[ - 0 - ] = "#{}".format( - str(e_titles_kcal_per_mol_stat_titles_gomc_box_x_iter_list[0]) + e_titles_kcal_per_mol_stat_titles_gomc_box_x_iter_list[0] = ( + "#{}".format( + str( + e_titles_kcal_per_mol_stat_titles_gomc_box_x_iter_list[ + 0 + ] + ) + ) ) try: