pyDEER 1.0.2

A Python Package for Fitting Double Electron-Electron Resonance Data

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()