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())
