def analysis():
fname = "work/analysis/save.pickle"
with open(fname, 'rb') as rbfile:
conditions = pickle.load(rbfile)
# path = "/Users/enoki/Researches/Analysis/Codes/01_testRun/montecarlo/AlCu/voldep/4.0"
# system = FCCXtal.from_pickle_ecis(os.path.join(path, 'cluster.pickle'),
# arrange='random', conc=0.5, size=2)
system = FCCXtal(size=2)
print(conditions['maximum_state'][0])
system.cell = conditions['maximum_state'][1]
system.make_poscar('work/analysis/POSCAR_max')
print(conditions['minimum_state'][0])
system.cell = conditions['minimum_state'][1]
# system.load_poscar('work/analysis/POSCAR_min2', 1, 0)
# system.load_poscar('work/analysis/POSCAR_min2', 0, 1)
# print(system.get_energy())
# mc = MonteCarlo(system, 0)
# mc.loop_fcc_micro_single(50000)
# print(system.get_energy())
system.make_poscar('work/analysis/POSCAR_min')
return
system.cell = conditions['current_state']
print(system.get_energy())
print(system.get_conc())
system.adjast_conc_fine(0.5)
print(system.get_energy())
print(system.get_conc())
system.cell[:, :, :, :] = 0
system.cell[:, :, 0, :] = 1
system.cell[:, :, 1, :] = 1
print(system.get_conc())
print(system.get_energy())
path = "/Users/enoki/Researches/Analysis/Codes/01_testRun/montecarlo/AlCu/voldep/4.0"
system = FCCXtal.from_pickle_ecis(os.path.join(path, 'cluster.pickle'),
arrange='random', conc=0.5, size=2)
system.cell[:, :, :, :] = 0
system.cell[:, :, 0, :] = 1
print(system.get_conc())
print(system.get_energy())
system.cell[:, :, :, :] = 0
system.cell[0, 0, 0, :] = 1
system.cell[1, 1, 0, :] = 1
print(system.get_conc())
print(system.get_energy())
system.make_poscar('work/analysis/POSCAR_top_state')
