我正在为基于 scipy 的 optimize.leastsq 的 2D 数据编写一个自动曲线拟合例程，它可以工作。但是，当添加许多起始值略微偏离的曲线时，我会得到非物理结果（例如负幅度）。
我发现这篇文章Scipy: bounds forfitting parameter(s) when using optimize.leastsq并试图根据 Cern 的 Minuit 使用参数转换。在上述问题中，有人提供了一些 python 代码的链接。
code.google.com/p/nmrglue/source/browse/trunk/nmrglue/analysis/leastsqbound.py
我写了这个最小的工作示例（扩展代码）
"""
http://code.google.com/p/nmrglue/source/browse/trunk/nmrglue/analysis/leastsqbound.py
Constrained multivariate Levenberg-Marquardt optimization
"""
from scipy.optimize import leastsq
import numpy as np
import matplotlib.pyplot as plt #new
def internal2external_grad(xi, bounds):
"""
Calculate the internal to external gradiant
Calculates the partial of external over internal
"""
ge = np.empty_like(xi)
for i, (v, bound) in enumerate(zip(xi, bounds)):
a = bound[0] # minimum
b = bound[1] # maximum
if a == None and b == None: # No constraints
ge[i] = 1.0
elif b == None: # only min
ge[i] = v / np.sqrt(v ** 2 + 1)
elif a == None: # only max
ge[i] = -v / np.sqrt(v ** 2 + 1)
else: # both min and max
ge[i] = (b - a) * np.cos(v) / 2.
return ge
def i2e_cov_x(xi, bounds, cov_x):
grad = internal2external_grad(xi, bounds)
grad = grad = np.atleast_2d(grad)
return np.dot(grad.T, grad) * cov_x
def internal2external(xi, bounds):
""" Convert a series of internal variables to external variables"""
xe = np.empty_like(xi)
for i, (v, bound) in enumerate(zip(xi, bounds)):
a = bound[0] # minimum
b = bound[1] # maximum
if a == None and b == None: # No constraints
xe[i] = v
elif b == None: # only min
xe[i] = a - 1. + np.sqrt(v ** 2. + 1.)
elif a == None: # only max
xe[i] = b + 1. - np.sqrt(v ** 2. + 1.)
else: # both min and max
xe[i] = a + ((b - a) / 2.) * (np.sin(v) + 1.)
return xe
def external2internal(xe, bounds):
""" Convert a series of external variables to internal variables"""
xi = np.empty_like(xe)
for i, (v, bound) in enumerate(zip(xe, bounds)):
a = bound[0] # minimum
b = bound[1] # maximum
if a == None and b == None: # No constraints
xi[i] = v
elif b == None: # only min
xi[i] = np.sqrt((v - a + 1.) ** 2. - 1)
elif a == None: # only max
xi[i] = np.sqrt((b - v + 1.) ** 2. - 1)
else: # both min and max
xi[i] = np.arcsin((2.*(v - a) / (b - a)) - 1.)
return xi
def err(p, bounds, efunc, args):
pe = internal2external(p, bounds) # convert to external variables
return efunc(pe, *args)
def calc_cov_x(infodic, p):
"""
Calculate cov_x from fjac, ipvt and p as is done in leastsq
"""
fjac = infodic['fjac']
ipvt = infodic['ipvt']
n = len(p)
# adapted from leastsq function in scipy/optimize/minpack.py
perm = np.take(np.eye(n), ipvt - 1, 0)
r = np.triu(np.transpose(fjac)[:n, :])
R = np.dot(r, perm)
try:
cov_x = np.linalg.inv(np.dot(np.transpose(R), R))
except LinAlgError:
cov_x = None
return cov_x
def leastsqbound(func, x0, bounds, args = (), **kw):
"""
Constrained multivariant Levenberg-Marquard optimization
Minimize the sum of squares of a given function using the
Levenberg-Marquard algorithm. Contraints on parameters are inforced using
variable transformations as described in the MINUIT User's Guide by
Fred James and Matthias Winkler.
Parameters:
* func functions to call for optimization.
* x0 Starting estimate for the minimization.
* bounds (min,max) pair for each element of x, defining the bounds on
that parameter. Use None for one of min or max when there is
no bound in that direction.
* args Any extra arguments to func are places in this tuple.
Returns: (x,{cov_x,infodict,mesg},ier)
Return is described in the scipy.optimize.leastsq function. x and con_v
are corrected to take into account the parameter transformation, infodic
is not corrected.
Additional keyword arguments are passed directly to the
scipy.optimize.leastsq algorithm.
"""
# check for full output
if "full_output" in kw and kw["full_output"]:
full = True
else:
full = False
# convert x0 to internal variables
i0 = external2internal(x0, bounds)
# perfrom unconstrained optimization using internal variables
r = leastsq(err, i0, args = (bounds, func, args), **kw)
# unpack return convert to external variables and return
if full:
xi, cov_xi, infodic, mesg, ier = r
xe = internal2external(xi, bounds)
cov_xe = i2e_cov_x(xi, bounds, cov_xi)
# XXX correct infodic 'fjac','ipvt', and 'qtf'
return xe, cov_xe, infodic, mesg, ier
else:
xi, ier = r
xe = internal2external(xi, bounds)
return xe, ier
# new below
def _evaluate(x, p):
'''
Linear plus Lorentzian curve
p = list with three parameters ([a, b, I, Pos, FWHM])
'''
return p[0] + p[1] * x + p[2] / (1 + np.power((x - p[3]) / (p[4] / 2), 2))
def residuals(p, y, x):
err = _evaluate(x, p) - y
return err
if __name__ == '__main__':
data = np.loadtxt('constraint.dat') # read data
p0 = [5000., 0., 500., 2450., 3] #Start values for a, b, I, Pos, FWHM
constraints = [(4000., None), (-50., 20.), (0., 2000.), (2400., 2451.), (None, None)]
p, res = leastsqbound(residuals, p0, constraints, args = (data[:, 1], data[:, 0]), maxfev = 20000)
print p, res
plt.plot(data[:, 0], data[:, 1]) # plot data
plt.plot(data[:, 0], _evaluate(data[:, 0], p0)) # plot start values
plt.plot(data[:, 0], _evaluate(data[:, 0], p)) # plot fit values
plt.show()
这就是绘图输出，其中绿色是起始条件，红色是拟合结果：
这是正确的用法吗？如果超出范围，External2internal 转换只会引发 nan。leastsq 似乎能够处理这个？
我在这里上传了拟合数据。只需粘贴到名为 constraint.dat 的文本文件中。