fitKey = 0
if (args.decond_D is None):
decond_D = args.decond
else:
decond_D = args.decond_D
if (args.decond_ecdec is None):
decond_ecdec = args.decond
else:
decond_ecdec = args.decond_ecdec
edf, _, eBins = da.get_edf(args.decond)[0:3]
DI, _, _, fit = da.get_diffusion(decond_D)[0:4]
edD, _, _, eBins_edD = da.get_decD(decond_D, da.DecType.energy)[0:4]
edf_edD = da.get_edf(decond_D)[0]
sig_IL, _, eBins_sig = da.get_ec_dec_energy(decond_ecdec)[0:3]
eBins /= da.const.calorie
eBins_edD /= da.const.calorie
eBins_sig /= da.const.calorie
edf *= da.const.angstrom**3 * da.const.calorie
edf_edD *= da.const.angstrom**3 * da.const.calorie
DI /= da.const.angstrom**2 / da.const.pico
edD /= da.const.angstrom**2 / da.const.pico
numPlots = 3
fig, axs = plt.subplots(numPlots, 1, sharex=False, figsize=figsize3)
if (args.decond_decqnt is None):
decond_decqnt = args.decond
else:
decond_decqnt = args.decond_decqnt
g, rBins, rBins_unit = da.get_rdf(args.decond)[0:3]
DI, _, DI_unit, fit = da.get_D(decond_D[0])[0:4]
sdD_list = []
rBins_sdD_list = []
g_sdD_list = []
print("fitting range: {}".format(fit[fitkey]))
for file in decond_D:
_sdD, _, _, _rBins_sdD = da.get_decD(file, da.DecType.spatial)[0:4]
sdD_list.append(_sdD)
rBins_sdD_list.append(_rBins_sdD)
g_sdD_list.append(da.get_rdf(file)[0])
sigI, sig_unit, rBins_sigI, _, _, _, sig_local, sig_nonlocal = (
da.get_decqnt_sd(decond_decqnt, sep_nonlocal=sep_nonlocal,
nonlocal_ref=nonlocal_ref, avewidth=avewidth))
print()
print("({})".format(sig_unit))
print("=======================================")
print("{:<10} {:<}".format('local', str(sig_local[fitkey])))
print("{:<10} {:<}".format('nonlocal', str(sig_nonlocal[fitkey])))
print()
fitKey = 0
if (args.decond_D is None):
decond_D = args.decond
else:
decond_D = args.decond_D
if (args.decond_ecdec is None):
decond_ecdec = args.decond
else:
decond_ecdec = args.decond_ecdec
g, rBins = da.get_rdf(args.decond)[0:2]
DI, _, _, fit = da.get_diffusion(decond_D)[0:4]
sdD, _, _, rBins_sdD = da.get_decD(decond_D, da.DecType.spatial)[0:4]
g_sdD = da.get_rdf(decond_D)[0]
sigI, _, rBins_sigI = da.get_ec_dec(decond_ecdec, da.DecType.spatial)[0:3]
rBins /= da.const.angstrom
rBins_sdD /= da.const.angstrom
rBins_sigI /= da.const.angstrom
DI /= da.const.angstrom**2 / da.const.pico
sdD /= da.const.angstrom**2 / da.const.pico
numPlots = 3
halfCellIndex = rBins.size / np.sqrt(3)
halfCellLength = rBins[halfCellIndex]
smallRegion = []
fitKey = 0
if (args.decond_D is None):
decond_D = args.decond
else:
decond_D = args.decond_D
if (args.decond_ecdec is None):
decond_ecdec = args.decond
else:
decond_ecdec = args.decond_ecdec
g, rBins = da.get_rdf(args.decond)[0:2]
DI, _, _, fit = da.get_diffusion(decond_D)[0:4]
sdD, _, _, rBins_sdD = da.get_decD(decond_D, da.DecType.spatial)[0:4]
g_sdD = da.get_rdf(decond_D)[0]
sigI, _, rBins_sigI = da.get_ec_dec(decond_ecdec, da.DecType.spatial)[0:3]
rBins /= da.const.angstrom
rBins_sdD /= da.const.angstrom
rBins_sigI /= da.const.angstrom
DI /= da.const.angstrom**2 / da.const.pico
sdD /= da.const.angstrom**2 / da.const.pico
numPlots = 3
halfCellIndex = rBins.size / np.sqrt(3)
halfCellLength = rBins[halfCellIndex]
smallRegion = []
fitKey = 0
if (args.decond_D is None):
decond_D = args.decond
else:
decond_D = args.decond_D
if (args.decond_ecdec is None):
decond_ecdec = args.decond
else:
decond_ecdec = args.decond_ecdec
edf, _, eBins = da.get_edf(args.decond)[0:3]
DI, _, _, fit = da.get_diffusion(decond_D)[0:4]
edD, _, _, eBins_edD = da.get_decD(decond_D, da.DecType.energy)[0:4]
edf_edD = da.get_edf(decond_D)[0]
sig_I, _, sig_IL, _, eBins_sig = da.get_ec_dec_energy(decond_ecdec, sep_nonlocal=True, threshold=0)[0:5]
eBins /= da.const.calorie
eBins_edD /= da.const.calorie
eBins_sig /= da.const.calorie
edf *= da.const.angstrom**3 * da.const.calorie
edf_edD *= da.const.angstrom**3 * da.const.calorie
DI /= da.const.angstrom**2 / da.const.pico
edD /= da.const.angstrom**2 / da.const.pico
numPlots = 3
fig, axs = plt.subplots(numPlots, 1, sharex=False, figsize=figsize3)