我遇到了麻烦，因为它要么不收敛，要么给出一个NaN错误，这取决于我的开始参数。我用quad来积分，用lmfit来拟合。如有任何帮助，不胜感激。
我将我的数据拟合到Langevin函数中，用对数正态分布加权。由于我的信誉评分，Stackoverflow不允许我发布函数的图像，但它在下面的代码中。
我代入H(字段)并拟合Ms, Dm和sigma，而mu_0, Msb, kb和T都是常数。
这是我正在使用的，使用一些示例数据:
import numpy as np
import pandas as pd
import matplotlib.pyplot as plt
import scipy
from numpy import vectorize, sqrt, log, inf, exp, pi, tanh
from scipy.constants import k, mu_0
from lmfit import Parameters
from scipy.integrate import quad
x_data = [-7.0, -6.5, -6.0, -5.5, -5.0, -4.5, -4.0, -3.5, -3.0, -2.5, -2.0, -1.5, -1.0,
-0.95, -0.9, -0.85, -0.8, -0.75, -0.7, -0.65, -0.6, -0.55, -0.5, -0.45, -0.4,
-0.35, -0.3, -0.25, -0.2, -0.1,-0.05, 3e-6, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3,
0.35, 0.4, 0.45, 0.5, 0.55, 0.6, 0.65, 0.7, 0.75, 0.8, 0.85, 0.9, 0.95, 1.0,
1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0, 4.5, 5.0, 5.5, 6.0, 6.5, 7.0]
y_data = [-61.6, -61.6, -61.6, -61.5, -61.5, -61.4, -61.3, -61.2, -61.1, -61.0, -60.8,
-60.4, -59.8, -59.8, -59.7, -59.5, -59.4, -59.3, -59.1, -58.9, -58.7, -58.4,
-58.1, -57.7, -57.2, -56.5, -55.6, -54.3, -52.2, -48.7, -41.8, -27.3, 2.6,
30.1, 43.1, 49.3, 52.6, 54.5, 55.8, 56.6, 57.3, 57.8, 58.2, 58.5, 58.7, 59.0,
59.1, 59.3, 59.5, 59.6, 59.7, 59.8, 59.9, 60.5, 60.8, 61.0, 61.2, 61.3, 61.4,
61.4, 61.5, 61.6, 61.6, 61.7, 61.7]
params = Parameters()
params.add('Dm' , value = 8e-9 , vary = True, min = 0, max = 1) # magnetic diameter (m)
params.add('s' , value = 0.4 , vary = True, min = 0.0, max = 10.0) # sigma, unitless
params.add('Ms' , value = 61.0 , vary = True) #, min = 30.0 , max = 100.0) # saturation magnetization (emu/g)
params.add('Msb', value = 446000 * 1e-16, vary = False) # Bulk magnetite saturation magnetization (A/m)
params.add('T' , value = 300 , vary = False) # Temperature (K)
def Mag(x_data, params):
v = params.valuesdict() # put parameters into a dictionary
def numerator(D, x_data, params):
# langevin
a_numerator = pi * v['Msb'] * x_data * D**3
a_denominator = 6*k*v['T']
a = a_numerator / a_denominator
langevin = (1/tanh(a)) - (1/a)
# PDF
exp_num = (log(D/v['Dm']))**2
exp_denom = 2 * v['s']
exponential = exp(-exp_num/exp_denom)
pdf = exponential/(sqrt(2*pi) * v['s'] * D)
return D**3 * langevin * pdf
def denominator(D, params):
# PDF
exp_num = (log(D/v['Dm']))**2
exp_denom = 2 * v['s']
exponential = exp(-exp_num/exp_denom)
pdf = exponential/(sqrt(2*pi) * v['s'] * D)
return D**3 * pdf
# return integrals
return v['Ms'] * quad(numerator, 0, inf, args=(x_data, params))[0] / quad(denominator, 0, inf,args=(params))[0]
# vectorize
vcurve = np.vectorize(Mag, excluded=set([1]))
plt.plot(x_data, vcurve(x_data, params))
plt.scatter(x_data, y_data)
用起始参数绘制数据和拟合方程。我在朗格万的单位中遇到了一个问题，必须将分子乘以1e-16才能使曲线看起来正确…
from lmfit import minimize, Minimizer, Parameters, Parameter, report_fit
def fit_function(params, x_data, y_data):
model1 = vcurve(x_data, params)
resid1 = y_data - model1
return resid1
minner = Minimizer(fit_function, params, fcn_args=(x_data, y_data))
result = minner.minimize()
report_fit(result)
result.params.pretty_print()
根据我选择的σ (s)值，它应该能够从0到无穷，积分不会收敛，给出以下误差:
/var/folders/pz/tbd_dths0_512bm6l43vpg680000gp/T/ipykernel_68003/1413445460.py:39: IntegrationWarning: The algorithm does not converge. Roundoff error is detected
in the extrapolation table. It is assumed that the requested tolerance
cannot be achieved, and that the returned result (if full_output = 1) is
the best which can be obtained.
return v['Ms'] * quad(numerator, 0, inf, args=(x_data, params))[0] / quad(denominator, 0, inf,args=(params))[0]
我不明白为什么不适合。这是一个问题，因为我使用非常小的数字或这是一个问题与quad/lmfit?谢谢你！
使用更接近1阶的参数(例如，介于1e-7和1e7之间)是个好主意。如果你期望一个参数在1。E-9(或1.e-16!)的范围，您可以绝对缩放它(在拟合函数中)，以便由拟合算法来回传递的值更接近1阶。但是，我有点怀疑这是你的主要问题。
在我看来，你的Mag函数对你的变量参数Dm和s的值不是很敏感。我不能百分之百确定为什么会这样。您是否已使用"Mag"验证了该计算结果?或";vcurve"做你期望他们做的事?