readinginput.py

from functions import *

def read_file(file, key):
    with open(file, 'r') as file_read:
        for line in file_read:
            if key in line:
                value = line.split()
                value_len = len(value)
                value_return = value[2:value_len]
    return value_return

cwd = os.getcwd()
sym_path = cwd + '/input_file/INPUT'
isfile1 = os.path.isfile(sym_path)
isfile = str(isfile1)
if isfile == 'True':
    os.chdir(cwd + '/input_file')
    rigid_type_input = read_file('INPUT', 'rigid_type')[0]
    # rigid_type = rigid_input_mapping(rigid_type_input)
    rigid_type = read_file('INPUT', 'rigid_type')[0]
    compound_rigid = read_file('INPUT', 'compound_rigid')
    compound_single_atom = read_file('INPUT', 'compound_single_atom')
    ratio_inter = read_file('INPUT', 'ratio')
    ratio = []
    for x in ratio_inter:
        ratio.append(int(x))
    sym_no = int(read_file('INPUT', 'sym_no')[0])
    density = float(read_file('INPUT', 'density')[0])
    box_type = read_file('INPUT', 'box_type')[0]
    bond = float(read_file('INPUT', 'bond')[0])
    dis_limit = float(read_file('INPUT', 'dis_limit')[0])
    star = float(read_file('INPUT', 'step_ini')[0])
    end = float(read_file('INPUT', 'step_fin')[0])
    temp_star = float(read_file('INPUT', 'temp_ini')[0])
    step_update = read_file('INPUT', 'step_algorithm')[0]
    temp_update = read_file('INPUT', 'temp_algorithm')[0]
    step_number = int(read_file('INPUT', 'step_number')[0])
    rigid_max = int(read_file('INPUT', 'rigid_max')[0])
    rigid_type_input = read_file('INPUT', 'rigid_type')[0]
    single_sym_restricted = int(read_file('INPUT', 'single_sym_restricted')[0])
    internal_circulation = float(read_file('INPUT', 'internal_circulation')[0])
    debug = int(read_file('INPUT', 'debug')[0])
    os.chdir(cwd)
else:
    pass