Python code for Krikwood-Buff Integrals
-1
$begingroup$
I am writing a code for the Krikwood-Buff Integrals which has the formula as: https://i.stack.imgur.com/lMtie.png
import os
import numpy as np
import matplotlib
from matplotlib import pyplot as plt
A = np.loadtxt ('abc.dat')
B = open('1.dat','w')
r = A[:,0] #r is the 1st column (ie., x-axis values)
g = A[:,1] #g is the 2nd column (ie., y-axis column)
integrand = (g-1)*(r**2)
for i in range(len(r)):
B.write (str(r[i])+'t'+(str(integrand[i]))+'n')
integral = np.trapz(integrand[:-1],r[:-1])*4*np.pi
print 'The integral in the equation2 is ',str(integral)
But when i run this code, i get an increase in the 1st peak(which is wrong)[
],
when compared to the expected result image [
]
Any suggestions on how to improve this code..??
Thank you.
python
asked 10 mins ago
D.H.ND.H.N
11
New contributor
D.H.N is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
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add a comment |
-1
$begingroup$
I am writing a code for the Krikwood-Buff Integrals which has the formula as: https://i.stack.imgur.com/lMtie.png
import os
import numpy as np
import matplotlib
from matplotlib import pyplot as plt
A = np.loadtxt ('abc.dat')
B = open('1.dat','w')
r = A[:,0] #r is the 1st column (ie., x-axis values)
g = A[:,1] #g is the 2nd column (ie., y-axis column)
integrand = (g-1)*(r**2)
for i in range(len(r)):
B.write (str(r[i])+'t'+(str(integrand[i]))+'n')
integral = np.trapz(integrand[:-1],r[:-1])*4*np.pi
print 'The integral in the equation2 is ',str(integral)
But when i run this code, i get an increase in the 1st peak(which is wrong)[],
when compared to the expected result image []
Any suggestions on how to improve this code..??
Thank you.
python
asked 10 mins ago
D.H.ND.H.N
11
New contributor
D.H.N is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
$endgroup$
$begingroup$
Welcome to Code Review. Your code must work correctly before we can review it. See the help center.
$endgroup$
– 200_success
6 mins ago
$begingroup$
Yes, my code is working correctly.
$endgroup$
– D.H.N
4 mins ago
$begingroup$
You just said that the results were wrong!
$endgroup$
– 200_success
3 mins ago
$begingroup$
yes, I meant w.r.t the 1st peak.(i should get a small peak, but there is a higher value of the peak.) So how do i optimize it..?? I have written the code according to the equation.
$endgroup$
– D.H.N
1 min ago
add a comment |
-1
-1
-1
$begingroup$
I am writing a code for the Krikwood-Buff Integrals which has the formula as: https://i.stack.imgur.com/lMtie.png
import os
import numpy as np
import matplotlib
from matplotlib import pyplot as plt
A = np.loadtxt ('abc.dat')
B = open('1.dat','w')
r = A[:,0] #r is the 1st column (ie., x-axis values)
g = A[:,1] #g is the 2nd column (ie., y-axis column)
integrand = (g-1)*(r**2)
for i in range(len(r)):
B.write (str(r[i])+'t'+(str(integrand[i]))+'n')
integral = np.trapz(integrand[:-1],r[:-1])*4*np.pi
print 'The integral in the equation2 is ',str(integral)
But when i run this code, i get an increase in the 1st peak(which is wrong)[],
when compared to the expected result image []
Any suggestions on how to improve this code..??
Thank you.
python
asked 10 mins ago
D.H.ND.H.N
11
New contributor
D.H.N is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
$endgroup$
I am writing a code for the Krikwood-Buff Integrals which has the formula as: https://i.stack.imgur.com/lMtie.png
import os
import numpy as np
import matplotlib
from matplotlib import pyplot as plt
A = np.loadtxt ('abc.dat')
B = open('1.dat','w')
r = A[:,0] #r is the 1st column (ie., x-axis values)
g = A[:,1] #g is the 2nd column (ie., y-axis column)
integrand = (g-1)*(r**2)
for i in range(len(r)):
B.write (str(r[i])+'t'+(str(integrand[i]))+'n')
integral = np.trapz(integrand[:-1],r[:-1])*4*np.pi
print 'The integral in the equation2 is ',str(integral)
But when i run this code, i get an increase in the 1st peak(which is wrong)[],
when compared to the expected result image []
Any suggestions on how to improve this code..??
Thank you.
python
python
asked 10 mins ago
D.H.ND.H.N
11
New contributor
D.H.N is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
asked 10 mins ago
D.H.ND.H.N
11
New contributor
D.H.N is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
edited 5 mins ago
D.H.N
asked 10 mins ago
D.H.ND.H.N
11
New contributor
D.H.N is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
asked 10 mins ago
D.H.ND.H.N
11
asked 10 mins ago
D.H.ND.H.N
11
11
New contributor
D.H.N is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
New contributor
D.H.N is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
D.H.N is a new contributor to this site. Take care in asking for clarification, commenting, and answering.
Check out our Code of Conduct.
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Welcome to Code Review. Your code must work correctly before we can review it. See the help center.
$endgroup$
– 200_success
6 mins ago
$begingroup$
Yes, my code is working correctly.
$endgroup$
– D.H.N
4 mins ago
$begingroup$
You just said that the results were wrong!
$endgroup$
– 200_success
3 mins ago
$begingroup$
yes, I meant w.r.t the 1st peak.(i should get a small peak, but there is a higher value of the peak.) So how do i optimize it..?? I have written the code according to the equation.
$endgroup$
– D.H.N
1 min ago
add a comment |
$begingroup$
Welcome to Code Review. Your code must work correctly before we can review it. See the help center.
$endgroup$
– 200_success
6 mins ago
$begingroup$
Yes, my code is working correctly.
$endgroup$
– D.H.N
4 mins ago
$begingroup$
You just said that the results were wrong!
$endgroup$
– 200_success
3 mins ago
$begingroup$
yes, I meant w.r.t the 1st peak.(i should get a small peak, but there is a higher value of the peak.) So how do i optimize it..?? I have written the code according to the equation.
$endgroup$
– D.H.N
1 min ago
$begingroup$
Welcome to Code Review. Your code must work correctly before we can review it. See the help center.
$endgroup$
– 200_success
6 mins ago
$begingroup$
Welcome to Code Review. Your code must work correctly before we can review it. See the help center.
$endgroup$
– 200_success
6 mins ago
$begingroup$
Yes, my code is working correctly.
$endgroup$
– D.H.N
4 mins ago
$begingroup$
Yes, my code is working correctly.
$endgroup$
– D.H.N
4 mins ago
$begingroup$
You just said that the results were wrong!
$endgroup$
– 200_success
3 mins ago
$begingroup$
You just said that the results were wrong!
$endgroup$
– 200_success
3 mins ago
$begingroup$
yes, I meant w.r.t the 1st peak.(i should get a small peak, but there is a higher value of the peak.) So how do i optimize it..?? I have written the code according to the equation.
$endgroup$
– D.H.N
1 min ago
$begingroup$
yes, I meant w.r.t the 1st peak.(i should get a small peak, but there is a higher value of the peak.) So how do i optimize it..?? I have written the code according to the equation.
$endgroup$
– D.H.N
1 min ago
add a comment |
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$begingroup$
Welcome to Code Review. Your code must work correctly before we can review it. See the help center.
$endgroup$
– 200_success
6 mins ago
$begingroup$
Yes, my code is working correctly.
$endgroup$
– D.H.N
4 mins ago
$begingroup$
You just said that the results were wrong!
$endgroup$
– 200_success
3 mins ago
$begingroup$
yes, I meant w.r.t the 1st peak.(i should get a small peak, but there is a higher value of the peak.) So how do i optimize it..?? I have written the code according to the equation.
$endgroup$
– D.H.N
1 min ago