def test_MC_analysis(self):
initial_u = [
-14080.7, -14290.6, -14295.4, -14300.8, -14312.3, -14317.9,
-14319.1, -14329.3, -14332.2, -14339.8, -14342.8, -14341.1
]
final_u = [
-14290.6, -14295.4, -14300.8, -14312.3, -14317.9, -14319.1,
-14329.3, -14332.2, -14339.8, -14342.8, -14341.1, -14340.1
]
data = {
"e_after": numpy.array(final_u),
"e_before": numpy.array(initial_u)
}
print process_energy_differences(data)
(options, args) = parser.parse_args()
folders = [
"IC_dispFact_0.65_dm_1", "IC_dispFact_0.65_dm_2",
"IC_dispFact_0.65_dm_3", "IC_dispFact_0.65_dm_4",
"IC_dispFact_0.65_dm_5", "IC_dispFact_0.65_dm_6",
"IC_dispFact_0.65_dm_7", "IC_dispFact_0.65_dm_8",
"IC_dispFact_0.65_dm_9", "IC_dispFact_0.65_dm_10"
]
distances = {}
for folder in folders:
raw_data, min_len = load_single_proc_data(options.sim_type,
os.path.join(folder, "info"))
energy_increments = process_energy_differences(raw_data)
mc = MetropolisMCSimulator(energy_increments)
who_is_accepted = mc.who_is_accepted(options.temperature)
coords = numpy.reshape(raw_data["coords_after"],
(len(raw_data["coords_after"]),
len(raw_data["coords_after"][0]) / 3, 3))
distances[folder] = calc_distances(coords, range(
len(coords))) #who_is_accepted[:150])
sns.set_style("whitegrid")
row_len = 4
col_len = 3
folders.extend(["IC_dispFact_0.65_dm_10", "IC_dispFact_0.65_dm_10"])
f, axes = prepare_subplots(row_len, col_len)