A Python Package for Fitting Double Electron-Electron Resonance Data
Project description
README
pyDEER is a python package for Double Electron-Electron Resonance
Requirements
- Python3 (>= 3.6)
- numpy
python -m pip install numpy
Importing ELEXSYS Data
import pyDEER as deer
path = 'path/to/deer/data/including/filename'
deer.load_elexsys(path)
Performing Tikhonov Regularization
import numpy as np
from matplotlib.pylab import *
import pyDEER as deer
r = np.r_[1.5e-9:10e-9:100j]
t = np.r_[-100e-9:5e-6,500j]
K = deer.kernel(t,r,angles = 1000)
P_gauss = gaussian(r, 0.2e-9, 4-9)
S = np.dot(K,P_gauss)
S = deer.add_noise(S)
P_lambda = deer.tikhonov(K,S)
figure('P(r)')
plot(r*1e9,P_lambda,label = 'Exact')
plot(r*1e9,P_lambda,label = 'Tikhonov')
xlabel('r (nm)')
ylabel('P(r)')
legend()
show()
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pyDEER-1.0.1.tar.gz
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