"""
Generate test_generator.json for tests generation

Date: 2015/08/24
Author: Junhao Li <streaver91@gmail.com>

Updated 2018/4/02 Daniel S. Karls, University of Minnesota
"""

import json
from ase.data import chemical_symbols
from ase.data import reference_states
from random import randint

# Read periodic table
periodic_table = {}
with open('periodic_table.txt') as f:
    for line in f.read().splitlines():
        atomic_number, symbol, fullname, atomic_mass = line.split()
        periodic_table[symbol] = {'atomic_number': atomic_number, 'fullname': fullname, 'atomic_mass': atomic_mass}

lattices = ["bcc", "diamond", "fcc", "hcp", "sc"]

species = {}
species['bcc'] = ["Li", "Na", "K", "V", "Cr", "Mn", "Fe", "Rb", "Nb", "Mo", "Cs", "Ba", "W", "Fr", "Ra"]
species['diamond'] = ["Si", "Ge"]
species['fcc'] = ["Ac", "Ag", "Al", "Au", "Ca", "Cu", "Es", "Ir", "Ni", "Pb", "Pd", "Pt", "Rh", "Sr", "Th", "Yb"]
species['hcp'] = ["He", "Be", "Mg", "Sc", "Ti", "Co", "Zn", "Y", "Zr", "Tc", "Ru", "Cd", "Hf", "Re", "Os", "Tl"]
species['sc'] = ["O", "F", "Po"]

with open('test_generator.json', 'w') as f:
    for lattice in lattices:

        if lattice == 'hcp':
            latticeProperty = 'structure-hexagonal-crystal-npt'
        else:
            latticeProperty = 'structure-cubic-crystal-npt'

        for elem in species[lattice]:
            kimnum = '{:012d}'.format(randint(0, 10**12 - 1))

            f.write(json.dumps({
                'elem': elem,
                'elemnumber': periodic_table[elem]["atomic_number"],
                'lattice': lattice,
                'kimnum': kimnum,
                'latticeProperty': latticeProperty,
                'version': '000'
            }) + '\n')