def create_xvg_histogram_energy_values(path_analysis, log_sort_dict): """ Create a text file which shows the energies sorted and returns the sorted dictionary Example: >>> create_xvg_histogram_energy_values(path_analysis, log_sort_dict) @param path_analysis: place where files are saved @type path_analysis: string @param log_sort_dict: sorted dictonary of energy values @type log_sort_dict: {} """ xvg_file = os.path.join(path_analysis, analysis.get_histogram_filename()) dict_file = {} ref_energy = float(log_sort_dict[0][1]) dict_file[ref_energy] = 0 for l_item in log_sort_dict: if float(l_item[1]) == ref_energy: if ref_energy <= 0: dict_file[ref_energy] = dict_file[ref_energy] + 1 else: ref_energy = float(l_item[1]) dict_file[ref_energy] = 1 f_file = open(xvg_file, "w") line = "#Energy\tFrequency\n" f_file.write(line) for key in sorted(dict_file): value = dict_file[key] line = str(key)+"\t"+str(value)+"\n" f_file.write(line) f_file.close()
def main(): root_path = sys.argv[1] for sub_dir in os.listdir(root_path): path_analysis = os.path.join(root_path, sub_dir) h_eger.build_histogram_energy(path_analysis, analysis.get_histogram_filename())
def create_xvg_histogram_energy_values(path_analysis, log_sort_dict): """ Create a text file which shows the energies sorted and returns the sorted dictionary Example: >>> create_xvg_histogram_energy_values(path_analysis, log_sort_dict) @param path_analysis: place where files are saved @type path_analysis: string @param log_sort_dict: sorted dictonary of energy values @type log_sort_dict: {} """ xvg_file = os.path.join(path_analysis, analysis.get_histogram_filename()) dict_file = {} ref_energy = float(log_sort_dict[0][1]) dict_file[ref_energy] = 0 for l_item in log_sort_dict: if float(l_item[1]) == ref_energy: if ref_energy <= 0: dict_file[ref_energy] = dict_file[ref_energy] + 1 else: ref_energy = float(l_item[1]) dict_file[ref_energy] = 1 f_file = open(xvg_file, "w") line = "#Energy\tFrequency\n" f_file.write(line) for key in sorted(dict_file): value = dict_file[key] line = str(key) + "\t" + str(value) + "\n" f_file.write(line) f_file.close()
def main(): config = configparser.ConfigParser() config.read('config.ini') path_analysis = config.get('DEFAULT', 'path_analysis') h_eger.build_histogram_energy(path_analysis, analysis.get_histogram_filename())