def w_def_rv_at(num_vac_list, num_int_list, int_mass_at, rv_at_dict, name_rv_at_def):
d_def = copy.deepcopy(rv_at_dict)
d_def_visual = copy.deepcopy(rv_at_dict)
list_at_vac = []
list_at_int = []
d_def['i_sort_at'] = [2 for a in d_def['i_sort_at']]
for i in num_int_list:
if num_int_list == []: break
list_at_int.append(d_def['r_at'][i-1])
d_def['mass_at'][i-1] = int_mass_at
d_def['i_sort_at'][i-1] = 1
count = 0
for i in num_vac_list:
if num_vac_list == []: break
j = i - count
list_at_vac.append(d_def['r_at'][j-1])
d_def['r_at'].remove(d_def['r_at'][j-1])
d_def['n_at'] -= 1
d_def['v_at'].remove(d_def['v_at'][j-1])
d_def['mass_at'].remove(d_def['mass_at'][j-1])
d_def['num_at_r'].remove(d_def['num_at_r'][-1])
d_def['mark_green'].remove(d_def['mark_green'][-1])
d_def['mark_at'].remove(d_def['mark_at'][j-1])
d_def['i_sort_at'].remove(d_def['i_sort_at'][-1])
count += 1
a2 = RW()
a2.w_rv_at(name_rv_at_def, d_def)
w_def_rv_at.list_at = d_def['r_at']
w_def_rv_at.list_at_vac = list_at_vac
w_def_rv_at.list_at_int = list_at_int
# Считывание входного файла
f = open('manual_at_structure.in')
number_vacancy_list = []
number_interstitial_list = []
for line in f:
if line[0]=='#' or len(line)==0 or len(line)==1: continue
line1 = line.split()
if 'number_vacancy_list' in line1: number_vacancy_list = [int(i) for i in line1[1:]]
elif 'number_interstitial_list' in line1: number_interstitial_list = [int(i) for i in line1[1:]]
elif 'file_lattice_at' in line1: file_lattice_at = line1[1]
elif 'interstitial_mass_at' in line1: interstitial_mass_at = float(line1[1])
elif 'name_final_structure' in line1: name_final_structure = line1[1]
# Считывание идеальной решетки в словарь d
a1 = RW()
a1.r_rv_at(file_lattice_at)
d = a1.r_rv_at_dict
# Построение ячейки с нужным количеством вакансий в заданных
# позициях и её визуализация в *.xyz формате
w_def_rv_at(number_vacancy_list, number_interstitial_list, interstitial_mass_at, d, name_final_structure+'.at')
xyz_format(w_def_rv_at.list_at, w_def_rv_at.list_at_vac, w_def_rv_at.list_at_int, name_final_structure+'.xyz')