dinarabdullin / dipcwepr Goto Github PK

This MATLAB routine (main.m) simulates the dipolar broadened EPR spectrum as a convolution of the corresponding unbroadened EPR spectrum 
with a dipolar spectrum. The dipolar spectrum is calculated using a normal distrubution of distances. 

IMPORTANT:
The program requires an external function called eprload, which is free available and comes with the MATLAB library called EasySpin 
(easyspin.org)

The input of the program includes:
1) the experimental dipolar broadened EPR spectrum (e.g., test_data/spectrum.DTA)
2) the experimental unbroadened (reference) EPR spectrum (e.g., test_data/spectrum_reference.DTA)
3) the simulation (or optimization) parameters: 
   - the calculation mode (simulation or fitting)
   - the dipolar coupling regime (strong or weak)
   - the mean distance
   - the standard deviation of the mean distance
   - the relative weigth of the dipolar broadened component of the experimental EPR spectrum (for the cases, when the 
     experimental spectum is the superposition of the dipolar broadened and unbroadened EPR spectra)
   - the number of Monte-Carlo samples (for numerical integration)
   - the magnetic field increment (for the simulated EPR spectrum)
   - the micrwave frequency (for the simulated EPR spectrum)
 
 The output in the simulation mode:
 Left:   The distance distribution
 Center: The dipolar spectrum calculated for the given distance distrubution and the given coupling regime (only for cw-EPR)
 Right:  The experimental and simulated dipolar broadened EPR spectra overlaid with the unbroadened EPR spectrum
 
 The output in the fitting mode:
 1) Same output as in the simulation mode
 2) RMSD between the experimental and simulated dipolar broadened EPR spectra vs the number of optimization steps