dinarabdullin / dipcwepr Goto Github PK
View Code? Open in Web Editor NEWDetermination of dipolar coupling constants from dipolar broadened cw EPR spectra
License: GNU General Public License v3.0
Determination of dipolar coupling constants from dipolar broadened cw EPR spectra
License: GNU General Public License v3.0
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
A declarative, efficient, and flexible JavaScript library for building user interfaces.
๐ Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. ๐๐๐
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google โค๏ธ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.