Develop Reference

curve fit the function

I am trying to curve fit the following equation with parameters d, D, Ar, Tr each of them bounded in some range. The physical constants are: gamma = 26.76E7, n = 6.59E28, Ad = 2.099E-20
The equation is broken into several parts.
#Fitting function
def func(x, d, D, Ar, Tr):
pi = math.pi
#define the variables
w1 = 2 * pi * x
z1 = (2 * w1 * d**2 / D)**0.5
w2 = 2 *w1
z2 = ( 2 * w2 * d**2 / D)**0.5
J1 = (
(1 + 5 * z1 / 8 + z1**2 / 8) /
( 1 + z1 + z1**2 / 2 + z1**3 / 6 + z1**5 / 81 + z1**6 / 648)
)
J2 = (
(1 + 5 * z2 / 8 + z2**2 / 8) /
( 1 + z2 + z2**2 / 2 + z2**3 / 6 + z2**5 / 81 + z2**6 / 648)
)
gamma = 26.76E7 #unit = 1/(T*s)
n = 6.59E28
#define the normalization constant A_d
Ad = (8 / 45) * pi * gamma**4* sc.hbar**2 * (
sc.mu_0 / (4 * pi)
)**2 * n
R1_diff = Ad * (J1 + 4 * J2 ) / (d * D )
R1_rot = Ar * (Tr / (1 + w1**2 * Tr**2) + 4 * Tr / (
1 + w2**2 * Tr**2)
)
R1_IL = R1_diff + R1_rot
return R1_IL
This is the x and y data sets -
#Experimental x and y data points
xData = np.array([
2.00E+07
1.42E+07
1.01E+07
7.16E+06
7.16E+06
5.09E+06
3.61E+06
2.57E+06
1.82E+06
1.29E+06
9.20E+05
6.53E+05
4.63E+05
3.29E+05
2.34E+05
1.66E+05
1.18E+05
8.39E+04
5.96E+04
4.24E+04
3.00E+04])
yData = np.array([
7.89E+00
8.79E+00
9.58E+00
1.02E+01
1.03E+01
1.08E+01
1.13E+01
1.17E+01
1.20E+01
1.23E+01
1.25E+01
1.28E+01
1.29E+01
1.30E+01
1.31E+01
1.31E+01
1.35E+01
1.31E+01
1.33E+01
1.35E+01
1.34E+01])
The range for the parameters are: d = [3.00E-10, 4.00E-10], D = [12.5E-12, 14.00E-12], Ar = [3.00E9, 4.00E9], Tr = [1.00E-10, 2.5E-10]
This is the code that I wrote which is not giving me the correct fit and the right parameter values.
popt, pcov = curve_fit(func, xData, yData, bounds = ([3.00E-10,12.5E-12,2.5E9,1.00E-10],[4.0E-10,14.0E-12,4.00E9,2.00E-10]))
print(popt)
#x values for the fitted function
xFit = np.arange(3.00E+04, 2.00E+07, 10.00)
#Plot the fitted function
plt.loglog(xFit, func(xFit, *popt), 'r') #label='fit params: d=%5.3f, D=%5.3f, Ar=%5.3f, Tr=%5.3f' % tuple(popt))
#Plot experimental data points
plt.loglog(xData, yData, 'bo') #label='experimental-data')
plt.xlabel('f1')
plt.ylabel('R1')
plt.legend()
plt.show()
Anything would be really appreciated. The curve_fit is way off when I run this code.

For information only :
The power function below appears to be well fitted to the data.

Accessing earlier values in odeint

I'm having some trouble using odeint function from scipy. I'm translating a discrete system into a continuous one, but some equation in the discrete model requires that I access the previous value of a variable that I'm currently integrating. How could I translate this behaviour?
import numpy as np
days_of_prediction = 15
N = 100
discrete_S0 = np.zeros((days_of_prediction, 1))
discrete_I0 = np.zeros((days_of_prediction, 1))
discrete_Q0 = np.zeros((days_of_prediction, 1))
discrete_H0 = np.zeros((days_of_prediction, 1))
discrete_D0 = np.zeros((days_of_prediction, 1))
discrete_S0[0] = 99
discrete_I0[0] = 1
discrete_Q0[0] = 0
discrete_H0[0] = 0
discrete_D0[0] = 0
v=0.1
alpha = 0.3
gamma = 1/21
psi = 0.2
k_h=0.1
k_q=0.1
eta_h=0.3
eta_q=0.3
for t in range(days_of_prediction - 1):
discrete_S0[t + 1] = discrete_S0[t] - v * discrete_S0[t] *
discrete_I0[t] / (N - discrete_Q0[t] - discrete_H0[t] - discrete_D0[t])
discrete_I0[t + 1] = discrete_I0[t] + v * discrete_S0[t] * discrete_I0[t] / (N - discrete_Q0[t] - discrete_H0[t] - discrete_D0[t]) - gamma * discrete_I0[t] - alpha * discrete_I0[t] - psi * discrete_I0[t]
discrete_Q0[t + 1] = discrete_Q0[t] + alpha * discrete_I0[t] - eta_q * discrete_Q0[t] - k_h *discrete_Q0[t] + k_q * discrete_H0[t]
discrete_H0[t + 1] = discrete_H0[t] + psi * discrete_I0[t] - eta_h * discrete_H0[t] + k_h * discrete_Q0[t] - k_q * discrete_H0[t] - zeta * discrete_H0[t]
discrete_R0[t + 1] = discrete_R0[t] + eta_q * discrete_Q0[t] + eta_h * discrete_H0[t]
I've posted a snippet of the code, the problem is with the denominator of the first two equations.
Thanks in advance.

In such an equation system, where the previous values of some variables are required in the evolution equation of other variables, you could define your function as follows:
import numpy as np
def fun(RHS, t):
# get initial boundary condition values
discrete_S0 = RHS[0]
discrete_I0 = RHS[1]
discrete_Q0 = RHS[2]
discrete_H0 = RHS[3]
discrete_D0 = RHS[4]
# calculte rate of respective variables
discrete_S0dt = - v * discrete_S0 * discrete_I0 / (N - discrete_Q0 - discrete_H0 - discrete_D0)
discrete_I0dt = v * discrete_S0 * discrete_I0 / (N - discrete_Q0 - discrete_H0 - discrete_D0) - gamma * discrete_I0 - alpha * discrete_I0 - psi * discrete_I0
discrete_Q0dt = alpha * discrete_I0 - eta_q * discrete_Q0 - k_h *discrete_Q0 + k_q * discrete_H0
discrete_H0dt = psi * discrete_I0 - eta_h * discrete_H0 + k_h * discrete_Q0 - k_q * discrete_H0 - zeta * discrete_H0
discrete_D0dt = eta_q * discrete_Q0 + eta_h * discrete_H0
# Left-hand side of ODE
LHS = np.zeros([5,])
LHS[0] = discrete_S0dt
LHS[1] = discrete_I0dt
LHS[2] = discrete_Q0dt
LHS[3] = discrete_H0dt
LHS[4] = discrete_D0dt
return LHS
Afterward, you can solve it (according to your boundary conditions) as follows:
from scipy.integrate import odeint
v=0.1
alpha = 0.3
gamma = 1/21
psi = 0.2
k_h=0.1
k_q=0.1
eta_h=0.3
eta_q=0.3
y0 = [99, 1, 0, 0, 0]
t = np.linspace(0,13,14)
res = odeint(fun, y0, t)
Here y0 is the initial boundary condition for all the variables defined in the function fun at t=0. That's why the variable t starts from 0.
Also, you can get the result of all the variables as follows:
print(res[:,0])
print(res[:,1])
print(res[:,2])
print(res[:,3])
print(res[:,4])

I want to have the pendulum blob in my double pendulum

In this code I want to have animation something like this. But I dont want the other pendulums that come into picture later. Just the initial one. Currently this is my output. This is the image after the animation completes. In the animation, I want to have a ball(blob) which plots the red lines and another one which plots the green lines.
import numpy as np
from numpy import cos, sin, arange, pi
import matplotlib.pyplot as plt
import matplotlib.animation as animation
h = 0.0002 #the change in runge kutta
figsize = 6
dpi = 1000
N = 200000 # iterations
L1=1 #length 1
L2=1.5 #lenth 2
m1=50 #mass of bob 1
m2=1 #mass of bob2
g = 9.81#gravity
theta_01 = (np.pi/180)*90
theta_02 = (np.pi/180)*60
w_1 = 0
w_2 = 0
# dw/dt function oft theta 1
def funcdwdt1(theta1,theta2,w1,w2):
cos12 = cos(theta1 - theta2)#for wrirting the main equation in less complex manner
sin12 = sin(theta1 - theta2)
sin1 = sin(theta1)
sin2 = sin(theta2)
denom = cos12**2*m2 - m1 - m2
ans = ( L1*m2*cos12*sin12*w1**2 + L2*m2*sin12*w2**2
- m2*g*cos12*sin2 + (m1 + m2)*g*sin1)/(L1*denom)
return ans
# dw/dt function oft thetas 2
def funcdwdt2(theta2,theta1,w1,w2):
cos12 = cos(theta1 - theta2)
sin12 = sin(theta1 - theta2)
sin1 = sin(theta1)
sin2 = sin(theta2)
denom = cos12**2*m2 - m1 - m2
ans2 = -( L2*m2*cos12*sin12*w2**2 + L1*(m1 + m2)*sin12*w1**2
+ (m1 + m2)*g*sin1*cos12 - (m1 + m2)*g*sin2 )/(L2*denom)
return ans2
# d0/dt function for theta 1
def funcd0dt1(w0):
return w0
# d0/dt function for theta 2
def funcd0dt2(w0):
return w0
X1= []
X2= []
Y1= []
Y2= []
def func(w1,w2, theta1,theta2):
for i in range(N):
k1a = h * funcd0dt1(w1) # gives theta1
k1b = h * funcdwdt1(theta1,theta2,w1,w2) # gives omega1
k1c = h * funcd0dt2(w2) # gives theta2
k1d = h * funcdwdt2(theta2,theta1,w1,w2) # gives omega2
k2a = h * funcd0dt1(w1 + (0.5 * k1b))
k2b = h * funcdwdt1(theta1 + (0.5 * k1a),theta2,w1,w2)
k2c = h * funcd0dt2(w2 + (0.5 * k1d))
k2d = h * funcdwdt2(theta2 + (0.5 * k1c),theta1,w1,w2)
k3a = h * funcd0dt1(w1 + (0.5 * k2b))
k3b = h * funcdwdt1(theta1 + (0.5 * k2a),theta2,w1,w2)
k3c = h * funcd0dt2(w2 + (0.5 * k2d))
k3d = h * funcdwdt2(theta2 + (0.5 * k2c),theta1,w1,w2)
k4a = h * funcd0dt1(w1 + k3b)
k4b = h * funcdwdt1(theta1 + k3a,theta2,w1,w2)
k4c = h * funcd0dt2(w2 + k3d)
k4d = h * funcdwdt2(theta2 + k3c,theta1,w1,w2)
#addidng the vakue aftyer the iterartions
theta1 += 1 / 6 * (k1a + 2 * k2a + 2 * k3a + k4a)
w1 +=1 / 6 * (k1b + 2 * k2b + 2 * k3b + k4b)
theta2 += + 1 / 6 * (k1c + 2 * k2c + 2 * k3c + k4c)
w2 += 1 / 6 * (k1d + 2 * k2d + 2 * k3d + k4d)
x1 = L1 * sin(theta1)
y1 = -L1 * cos(theta1)
x2 = x1 + L2 * sin(theta2)
y2 = y1 - L2 * cos(theta2)
X1.append(x1)
X2.append(x2)
Y1.append(y1)
Y2.append(y2)
return x1,y1,x2,y2
print(func(w_1, w_2, theta_01, theta_02))
fig, ax = plt.subplots()
l1, = ax.plot([], [])
l2, = ax.plot([],[])
ax.set(xlim=(-3, 3), ylim=(-2,2))
def animate(i):
l1.set_data(X1[:i], Y2[:i])
l2.set_data(X2[:i], Y2[:i])
return l1,l2,
ani = animation.FuncAnimation(fig, animate, interval = 5, frames=len(X1))
# plt.show()
ani.save('save.mp4', writer='ffmpeg')

Just add another line
l3, = ax.plot([],[], '-ob', lw=2, ms=8)
and in the animate function set its values to
l3.set_data([0,X1[i],X2[i]], [0,Y1[i],Y2[i]])
Adapt line-width and marker-size as necessary. This should draw filled circles at the pendulum positions and the origin with lines connecting them.
You should use Y1 in the l1 data. With a total pendulum length of 2.5, the vertical limits are too small. It is sufficient to use
h = 0.005 #the change in runge kutta
N = 5000 # iterations
to get an animation with realistic speed. Or combine several RK4 steps for each frame. For minimum error you can use h=1e-3, smaller step sizes only lead to the accumulation of floating point errors dominating the method error.

Octave's fzero() and Scipy's root() functions not producing the same result

I have to find the zero of the following equation:
This is an equation of state, and it doesn't matter a whole lot if you don't know exactly what an EoS is. With the root of the above equation I compute (among other things) the compressibility factors of a gaseous substance, Z, for different pressures and temperatures. With those solutions I can plot families of curves having pressures as abscissas, Zs as ordinates and temperatures as parameters. Beta, delta, eta and phi are constants, as well as pr and Tr.
After banging my head unsuccessfully against the Newton-Raphson method (which works fine with several other EoSs) I decided to try Scipy's root() function. To my discontent, I obtained this chart:
As one can easily perceive, this saw-toothed chart is totally flawed. I should've gotten smooth curves instead. Also, Z typically ranges between 0.25 and 2.0. Thus, Zs equal to, say, 3 or above are completely off the mark. Yet the curves with Z < 2 look OK, although highly compressed because of the scale.
Then I tried Octave's fzero() solver, and got this:
Which is exactly what I should've gotten, as those are curves with the correct/expected shape!
Here comes my question. Apparently Scipy's root() and Octave's fzero() are based on the same algorithm hybrid from MINPACK. Still, the results clearly aren't the same. Do any of you know why?
I plotted a curve of the Zs obtained by Octave (abscissas) against the ones obtained with Scipy and got this:
The points at the bottom hinting a straight line represent y = x, i.e., the points for which Octave and Scipy agreed in the solutions they presented. The other points are in total disagreement and, unfortunately, they're too many to be simply ignored.
I might always use Octave from now on since it works, but I want to keep using Python.
What's your take on this? Any suggestion?
PS: Here's the original Python code. It produces the first chart shown here.
import numpy
from scipy.optimize import root
import matplotlib.pyplot as plt
def fx(x, beta, delta, eta, phi, pr_, Tr_):
tmp = phi*x**2
etmp = numpy.exp(-tmp)
f = x*(1.0 + beta*x + delta*x**4 + eta*x**2*(1.0 + tmp)*etmp) - pr_/Tr_
return f
def zsbwr(pr_, Tr_, pc_, Tc_, zc_, w_, MW_, phase=0):
d1 = 0.4912 + 0.6478*w_
d2 = 0.3000 + 0.3619*w_
e1 = 0.0841 + 0.1318*w_ + 0.0018*w_**2
e2 = 0.075 + 0.2408*w_ - 0.014*w_**2
e3 = -0.0065 + 0.1798*w_ - 0.0078*w_**2
f = 0.770
ee = (2.0 - 5.0*zc_)*numpy.exp(f)/(1.0 + f + 3.0*f**2 - 2*f**3)
d = (1.0 - 2.0*zc_ - ee*(1.0 + f - 2.0*f**2)*numpy.exp(-f))/3.0
b = zc_ - 1.0 - d - ee*(1.0 + f)*numpy.exp(-f)
bc = b*zc_
dc = d*zc_**4
ec = ee*zc_**2
phi = f*zc_**2
beta = bc + 0.422*(1.0 - 1.0/Tr_**1.6) + 0.234*w_*(1.0- 1.0/Tr_**3)
delta = dc*(1.0+ d1*(1.0/Tr_ - 1.0) + d2*(1.0/Tr_ - 1.0)**2)
eta = ec + e1*(1.0/Tr_ - 1.0) + e2*(1.0/Tr_ - 1.0)**2 \
+ e3*(1.0/Tr_ - 1.0)**3
if Tr_ > 1:
y0 = pr_/Tr_/(1.0 + beta*pr_/Tr_)
else:
if phase == 0:
y0 = pr_/Tr_/(1.0 + beta*pr_/Tr_)
else:
y0 = 1.0/zc_**(1.0 + (1.0 - Tr_)**(2.0/7.0))
raiz = root(fx,y0,args=(beta, delta, eta, phi, pr_, Tr_),method='hybr',tol=1.0e-06)
return pr_/raiz.x[0]/Tr_
if __name__ == "__main__":
Tc = 304.13
pc = 73.773
omega = 0.22394
zc = 0.2746
MW = 44.01
Tr = numpy.array([0.8, 0.93793103])
pr = numpy.linspace(0.5, 14.5, 25)
zfactor = numpy.zeros((2, 25))
for redT in Tr:
j = numpy.where(Tr == redT)[0][0]
for redp in pr:
indp = numpy.where(pr == redp)[0][0]
zfactor[j][indp] = zsbwr(redp, redT, pc, Tc, zc, omega, MW, 0)
for key, value in enumerate(zfactor):
plt.plot(pr, value, '.-', linewidth=1, color='#ef082a')
plt.figure(1, figsize=(7, 6))
plt.xlabel('$p_R$', fontsize=16)
plt.ylabel('$Z$', fontsize=16)
plt.grid(color='#aaaaaa', linestyle='--', linewidth=1)
plt.show()
And now the Octave script:
function SoaveBenedictWebbRubin
format long;
nTr = 11;
npr = 43;
ic = 1;
nome = {"CO2"; "N2"; "H2O"; "CH4"; "C2H6"; "C3H8"};
comp = [304.13, 73.773, 0.22394, 0.2746, 44.0100; ...
126.19, 33.958, 0.03700, 0.2894, 28.0134; ...
647.14, 220.640, 0.34430, 0.2294, 18.0153; ...
190.56, 45.992, 0.01100, 0.2863, 16.0430; ...
305.33, 48.718, 0.09930, 0.2776, 30.0700; ...
369.83, 42.477, 0.15240, 0.2769, 44.0970];
Tc = comp(ic,1);
pc = comp(ic,2);
w = comp(ic,3);
zc = comp(ic,4);
MW = comp(ic,5);
Tr = linspace(0.8, 2.8, nTr);
pr = linspace(0.2, 7.2, npr);
figure(1, 'position',[300,150,600,500])
for i=1:size(Tr, 2)
icont = 1;
zval = zeros(1, npr);
for j=1:size(pr, 2)
[Z, phi, density] = SBWR(Tr(i), pr(j), Tc, pc, zc, w, MW, 0);
zval(icont) = Z;
icont = icont + 1;
endfor
plot(pr,zval,'o','markerfacecolor','white','linestyle','-','markersize',3);
hold on;
endfor
str = strcat("Soave-Benedict-Webb-Rubin para","\t",nome(ic));
xlabel("p_r",'fontsize',15);
ylabel("Z",'fontsize',15);
title(str,'fontsize',12);
end
function [Z,phi,density] = SBWR(Tr, pr, Tc, pc, Zc, w, MW, phase)
R = 8.3144E-5; % universal gas constant (bar·m3/(mol·K))
% Definition of parameters
d1 = 0.4912 + 0.6478*w;
d2 = 0.3 + 0.3619*w;
e1 = 0.0841 + 0.1318*w + 0.0018*w**2;
e2 = 0.075 + 0.2408*w - 0.014*w**2;
e3 = -0.0065 + 0.1798*w - 0.0078*w**2;
f = 0.77;
ee = (2.0 - 5.0*Zc)*exp(f)/(1.0 + f + 3.0*f**2 - 2.0*f**3);
d = (1.0 - 2.0*Zc - ee*(1.0 + f - 2.0*f**2)*exp(-f))/3.0;
b = Zc - 1.0 - d - ee*(1.0 + f)*exp(-f);
bc = b*Zc;
dc = d*Zc**4;
ec = ee*Zc**2;
ff = f*Zc**2;
beta = bc + 0.422*(1.0 - 1.0/Tr**1.6) + 0.234*w*(1.0 - 1.0/Tr**3);
delta = dc*(1.0 + d1*(1.0/Tr - 1.0) + d2*(1.0/Tr - 1.0)**2);
eta = ec + e1*(1.0/Tr - 1.0) + e2*(1.0/Tr - 1.0)**2 + e3*(1.0/Tr - 1.0)**3;
if Tr > 1
y0 = pr/Tr/(1.0 + beta*pr/Tr);
else
if phase == 0
y0 = pr/Tr/(1.0 + beta*pr/Tr);
else
y0 = 1.0/Zc**(1.0 + (1.0 - Tr)**(2.0/7.0));
end
end
fun = #(y)y*(1.0 + beta*y + delta*y**4 + eta*y**2*(1.0 + ff*y**2)*exp(-ff*y**2)) - pr/Tr;
options = optimset('TolX',1.0e-06);
yi = fzero(fun,y0,options);
Z = pr/yi/Tr;
density = yi*pc*MW/(1000.0*R*Tc);
phi = exp(Z - 1.0 - log(Z) + beta*yi + 0.25*delta*yi**4 - eta/ff*(exp(-ff*yi**2)*(1.0 + 0.5*ff*yi**2) - 1.0));
end

First things first. Your two files weren't equivalent, therefore a direct comparison of the underlying algorithms was difficult. I attach here an octave and a python version that are directly comparable line-for-line that can be compared side-by-side.
%%% File: SoaveBenedictWebbRubin.m:
% No package imports necessary
function SoaveBenedictWebbRubin()
nome = {"CO2"; "N2"; "H2O"; "CH4"; "C2H6"; "C3H8"};
comp = [ 304.13, 73.773, 0.22394, 0.2746, 44.0100;
126.19, 33.958, 0.03700, 0.2894, 28.0134;
647.14, 220.640, 0.34430, 0.2294, 18.0153;
190.56, 45.992, 0.01100, 0.2863, 16.0430;
305.33, 48.718, 0.09930, 0.2776, 30.0700;
369.83, 42.477, 0.15240, 0.2769, 44.0970 ];
nTr = 11; Tr = linspace( 0.8, 2.8, nTr );
npr = 43; pr = linspace( 0.2, 7.2, npr );
ic = 1;
Tc = comp(ic, 1);
pc = comp(ic, 2);
w = comp(ic, 3);
zc = comp(ic, 4);
MW = comp(ic, 5);
figure(1, 'position',[300,150,600,500])
zvalues = zeros( nTr, npr );
for i = 1 : nTr
for j = 1 : npr
zvalues(i,j) = zSBWR( Tr(i), pr(j), Tc, pc, zc, w, MW, 0 );
endfor
endfor
hold on
for i = 1 : nTr
plot( pr, zvalues(i,:), 'o-', 'markerfacecolor', 'white', 'markersize', 3);
endfor
hold off
xlabel( "p_r", 'fontsize', 15 );
ylabel( "Z" , 'fontsize', 15 );
title( ["Soave-Benedict-Webb-Rubin para\t", nome(ic)], 'fontsize', 12 );
endfunction % main
function Z = zSBWR( Tr, pr, Tc, pc, Zc, w, MW, phase )
% Definition of parameters
d1 = 0.4912 + 0.6478 * w;
d2 = 0.3 + 0.3619 * w;
e1 = 0.0841 + 0.1318 * w + 0.0018 * w ** 2;
e2 = 0.075 + 0.2408 * w - 0.014 * w ** 2;
e3 = -0.0065 + 0.1798 * w - 0.0078 * w ** 2;
f = 0.77;
ee = (2.0 - 5.0 * Zc) * exp( f ) / (1.0 + f + 3.0 * f ** 2 - 2.0 * f ** 3 );
d = (1.0 - 2.0 * Zc - ee * (1.0 + f - 2.0 * f ** 2) * exp( -f ) ) / 3.0;
b = Zc - 1.0 - d - ee * (1.0 + f) * exp( -f );
bc = b * Zc;
dc = d * Zc ** 4;
ec = ee * Zc ** 2;
phi = f * Zc ** 2;
beta = bc + 0.422 * (1.0 - 1.0 / Tr ** 1.6) + 0.234 * w * (1.0 - 1.0 / Tr ** 3);
delta = dc * (1.0 + d1 * (1.0 / Tr - 1.0) + d2 * (1.0 / Tr - 1.0) ** 2);
eta = ec + e1 * (1.0 / Tr - 1.0) + e2 * (1.0 / Tr - 1.0) ** 2 + e3 * (1.0 / Tr - 1.0) ** 3;
if Tr > 1
y0 = pr / Tr / (1.0 + beta * pr / Tr);
else
if phase == 0
y0 = pr / Tr / (1.0 + beta * pr / Tr);
else
y0 = 1.0 / Zc ** (1.0 + (1.0 - Tr) ** (2.0 / 7.0) );
endif
endif
yi = fzero( #(y) fx(y, beta, delta, eta, phi, pr, Tr), y0, optimset( 'TolX', 1.0e-06 ) );
Z = pr / yi / Tr;
endfunction % zSBWR
function Out = fx( y, beta, delta, eta, phi, pr, Tr )
Out = y * (1.0 + beta * y + delta * y ** 4 + eta * y ** 2 * (1.0 + phi * y ** 2) * exp( -phi * y ** 2 ) ) - pr / Tr;
endfunction
### File: SoaveBenedictWebbRubin.py
import numpy; from scipy.optimize import root; import matplotlib.pyplot as plt
def SoaveBenedictWebbRubin():
nome = ["CO2", "N2", "H2O", "CH4", "C2H6", "C3H8"]
comp = numpy.array( [ [ 304.13, 73.773, 0.22394, 0.2746, 44.0100 ],
[ 126.19, 33.958, 0.03700, 0.2894, 28.0134 ],
[ 647.14, 220.640, 0.34430, 0.2294, 18.0153 ],
[ 190.56, 45.992, 0.01100, 0.2863, 16.0430 ],
[ 305.33, 48.718, 0.09930, 0.2776, 30.0700 ],
[ 369.83, 42.477, 0.15240, 0.2769, 44.0970 ] ] )
nTr = 11; Tr = numpy.linspace( 0.8, 2.8, nTr )
npr = 43; pr = numpy.linspace( 0.2, 7.2, npr )
ic = 0
Tc = comp[ic, 0]
pc = comp[ic, 1]
w = comp[ic, 2]
zc = comp[ic, 3]
MW = comp[ic, 4]
plt.figure(1, figsize=(7, 6))
zvalues = numpy.zeros( (nTr, npr) )
for i in range( nTr ):
for j in range( npr ):
zvalues[i,j] = zsbwr( Tr[i], pr[j], pc, Tc, zc, w, MW, 0)
# endfor
# endfor
for i in range(nTr):
plt.plot(pr, zvalues[i, :], 'o-', markerfacecolor='white', markersize=3 )
plt.xlabel( '$p_r$', fontsize = 15 )
plt.ylabel( '$Z$' , fontsize = 15 )
plt.title( "Soave-Benedict-Webb-Rubin para\t" + nome[ic], fontsize = 12 );
plt.show()
# end function main
def zsbwr( Tr, pr, pc, Tc, zc, w, MW, phase=0):
# Definition of parameters
d1 = 0.4912 + 0.6478 * w
d2 = 0.3000 + 0.3619 * w
e1 = 0.0841 + 0.1318 * w + 0.0018 * w ** 2
e2 = 0.075 + 0.2408 * w - 0.014 * w ** 2
e3 = -0.0065 + 0.1798 * w - 0.0078 * w ** 2
f = 0.770
ee = (2.0 - 5.0 * zc) * numpy.exp( f ) / (1.0 + f + 3.0 * f ** 2 - 2 * f ** 3)
d = (1.0 - 2.0 * zc - ee * (1.0 + f - 2.0 * f ** 2) * numpy.exp( -f )) / 3.0
b = zc - 1.0 - d - ee * (1.0 + f) * numpy.exp( -f )
bc = b * zc
dc = d * zc ** 4
ec = ee * zc ** 2
phi = f * zc ** 2
beta = bc + 0.422 * (1.0 - 1.0 / Tr ** 1.6) + 0.234 * w * (1.0 - 1.0 / Tr ** 3)
delta = dc * (1.0 + d1 * (1.0 / Tr - 1.0) + d2 * (1.0 / Tr - 1.0) ** 2)
eta = ec + e1 * (1.0 / Tr - 1.0) + e2 * (1.0 / Tr - 1.0) ** 2 + e3 * (1.0 / Tr - 1.0) ** 3
if Tr > 1:
y0 = pr / Tr / (1.0 + beta * pr / Tr)
else:
if phase == 0:
y0 = pr / Tr / (1.0 + beta * pr / Tr)
else:
y0 = 1.0 / zc ** (1.0 + (1.0 - Tr) ** (2.0 / 7.0))
# endif
# endif
yi = root( fx, y0, args = (beta, delta, eta, phi, pr, Tr), method = 'hybr', tol = 1.0e-06 ).x
return pr / yi / Tr
# endfunction zsbwr
def fx(y, beta, delta, eta, phi, pr, Tr):
return y*(1.0 + beta*y + delta*y**4 + eta*y**2*(1.0 + phi*y**2)*numpy.exp(-phi*y**2)) - pr/Tr
# endfunction fx
if __name__ == "__main__": SoaveBenedictWebbRubin()
This confirms that the outputs from the two systems do in fact differ partly due to the outputs of the underlying algorithms used, rather than because the programs weren't the effectively the same. However, the comparison is not as bad now:
As for "the algorithms are the same", they are not. Octave typically hides more technical implementation details in the source code, so this is always worth checking. In particular, in file fzero.m, right after the docstring, it mentions the following:
This is essentially the ACM "Algorithm 748: Enclosing Zeros of Continuous Functions" due to Alefeld, Potra and Shi, ACM Transactions on Mathematical Software, Vol. 21, No. 3, September 1995.
Although the workflow should be the same, the structure of the algorithm has been transformed non-trivially; instead of the authors' approach of sequentially calling building blocks subprograms we implement here a FSM version using one interior point determination and one bracketing per iteration, thus reducing the number of temporary variables and simplifying the algorithm structure. Further, this approach reduces the need for external functions and error handling. The algorithm has also been slightly modified.
Whereas according to help(root):
Notes
This section describes the available solvers that can be selected by the 'method' parameter. The default method is hybr.
Method hybr uses a modification of the Powell hybrid method as
implemented in MINPACK [1].
References
[1] More, Jorge J., Burton S. Garbow, and Kenneth E. Hillstrom. 1980. User Guide for MINPACK-1.
I tried a couple of the alternatives mentioned in help(root). The df-sane one seems to be optimised for 'scalar' values (i.e. like 'fzero'). Indeed, while not as good as octave's implementation, this does give a slightly 'saner' (pun intended) result:
Having said all that, the hybrid method doesn't dump any warnings, but if you use some of the other alternatives, many of them will inform you that you have a lot of effective divisions by zero, nans, and infs, in places were you shouldn't, which is presumably why you get such weird results. So, perhaps it's not that octave's algorithm is "better" per se, but that it handles "division by zero" instances in this problem slightly more gracefully.
I don't know the exact nature of your problem, but it may be that the algorithms on python's side simply expect you to feed it well-conditioned problems instead. Perhaps some of your computations in zsbwr() result in division by zero occasions or unrealistic zeros etc, which you could detect and treat as special cases?

(Please trim the code to a minimum example which only show the root-finding part and parameters where it finds an unwanted root.)
Then the procedure is to manually inspect the equation to find the localization interval for the root you want and use it. I typically use brentq.

Lyapunov Spectrum for known ODEs - Python 3 [closed]

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I want to numerically compute the Lyapunov Spectrum of the Lorenz System by using the standard method which is described in this Paper, p.81.
One basically need integrate the Lorenz system and the tangential vectors (i used the Runge-Kutta method for this). The evolution equation of the tangential vectors are given by the Jacobi matrix of the Lorenz system. After each iterations one needs to apply the Gram-Schmidt scheme on the vectors and store its lengths. The three Lyapunov exponents are then given by the averages of the stored lengths.
I implemented the above explained scheme in python (used version 3.7.4), but I don't get the correct results.
I thing the bug lies in the Rk4-Method for der vectors, but i cannot find any error...The RK4-method for the trajectories x,y,z works correctly (indicated by the plot) and the implemented Gram-Schmidt scheme is also correctly implemented.
I hope that someone could look through my short code and maybe find my error
Edit: Updated Code
from numpy import array, arange, zeros, dot, log
import matplotlib.pyplot as plt
from numpy.linalg import norm
# Evolution equation of tracjectories and tangential vectors
def f(r):
x = r[0]
y = r[1]
z = r[2]
fx = sigma * (y - x)
fy = x * (rho - z) - y
fz = x * y - beta * z
return array([fx,fy,fz], float)
def jacobian(r):
M = zeros([3,3])
M[0,:] = [- sigma, sigma, 0]
M[1,:] = [rho - r[2], -1, - r[0] ]
M[2,:] = [r[1], r[0], -beta]
return M
def g(d, r):
dx = d[0]
dy = d[1]
dz = d[2]
M = jacobian(r)
dfx = dot(M, dx)
dfy = dot(M, dy)
dfz = dot(M, dz)
return array([dfx, dfy, dfz], float)
# Initial conditions
d = array([[1,0,0], [0,1,0], [0,0,1]], float)
r = array([19.0, 20.0, 50.0], float)
sigma, rho, beta = 10, 45.92, 4.0
T = 10**5 # time steps
dt = 0.01 # time increment
Teq = 10**4 # Transient time
l1, l2, l3 = 0, 0, 0 # Lengths
xpoints, ypoints, zpoints = [], [], []
# Transient
for t in range(Teq):
# RK4 - Method
k1 = dt * f(r)
k11 = dt * g(d, r)
k2 = dt * f(r + 0.5 * k1)
k22 = dt * g(d + 0.5 * k11, r + 0.5 * k1)
k3 = dt * f(r + 0.5 * k2)
k33 = dt * g(d + 0.5 * k22, r + 0.5 * k2)
k4 = dt * f(r + k3)
k44 = dt * g(d + k33, r + k3)
r += (k1 + 2 * k2 + 2 * k3 + k4) / 6
d += (k11 + 2 * k22 + 2 * k33 + k44) / 6
# Gram-Schmidt-Scheme
orth_1 = d[0]
d[0] = orth_1 / norm(orth_1)
orth_2 = d[1] - dot(d[1], d[0]) * d[0]
d[1] = orth_2 / norm(orth_2)
orth_3 = d[2] - (dot(d[2], d[1]) * d[1]) - (dot(d[2], d[0]) * d[0])
d[2] = orth_3 / norm(orth_3)
for t in range(T):
k1 = dt * f(r)
k11 = dt * g(d, r)
k2 = dt * f(r + 0.5 * k1)
k22 = dt * g(d + 0.5 * k11, r + 0.5 * k1)
k3 = dt * f(r + 0.5 * k2)
k33 = dt * g(d + 0.5 * k22, r + 0.5 * k2)
k4 = dt * f(r + k3)
k44 = dt * g(d + k33, r + k3)
r += (k1 + 2 * k2 + 2 * k3 + k4) / 6
d += (k11 + 2 * k22 + 2 * k33 + k44) / 6
orth_1 = d[0] # Gram-Schmidt-Scheme
l1 += log(norm(orth_1))
d[0] = orth_1 / norm(orth_1)
orth_2 = d[1] - dot(d[1], d[0]) * d[0]
l2 += log(norm(orth_2))
d[1] = orth_2 / norm(orth_2)
orth_3 = d[2] - (dot(d[2], d[1]) * d[1]) - (dot(d[2], d[0]) * d[0])
l3 += log(norm(orth_3))
d[2] = orth_3 / norm(orth_3)
# Correct Solution (2.16, 0.0, -32.4)
lya1 = l1 / (dt * T)
lya2 = l2 / (dt * T) - lya1
lya3 = l3 / (dt * T) - lya1 - lya2
lya1, lya2, lya3
# my solution T = 10^5 : (1.3540301507934012, -0.0021967491623752448, -16.351653561383387)
The above code is updated according to Lutz suggestions.
The results look much better but they are still not 100% accurate.
Correct Solution (2.16, 0.0, -32.4)
My solution (1.3540301507934012, -0.0021967491623752448, -16.351653561383387)
The correct solutions are from Wolf's Paper, p.289. On page 290-291 he describes his method, which looks exactly the same as in the paper that i mentioned in the beginning of this post (Paper, p.81).
So there must be another error in my code...

You need to solve the system of point and Jacobian as the (forward) coupled system that it is. In the original source exactly that is done, everything is updated in one RK4 call for the combined system.
So for instance in the second stage, you would mix the operations to have a combined second stage
k2 = dt * f(r + 0.5 * k1)
M = jacobian(r + 0.5 * k1)
k22 = dt * g(d + 0.5 * k11, r + 0.5 * k1)
You could also delegate the computation of M inside the g function, as this is the only place where it is needed, and you increase locality in the scope of variables.
Note that I changed the update of d from k1 to k11, which should be the main source of the error in the numerical result.
Additional remarks on the last code version (2/28/2021):
As said in the comments, the code looks like it will do what the mathematics of the algorithm prescribes. There are two misreadings that prevent the code from returning a result close to the reference:
The parameter in the paper is sigma=16.
The paper uses not the natural logarithm, but the binary one, that is, the magnitude evolution is given as 2^(L_it). So you have to divide the computed exponents by log(2).
Using the method derived in https://scicomp.stackexchange.com/questions/36013/numerical-computation-of-lyapunov-exponent I get the exponents
[2.1531855610566595, -0.00847304754613621, -32.441308372177566]
which is sufficiently close to the reference (2.16, 0.0, -32.4).