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A python toolbox for simulating NMR spectra

Project description

[![Build Status](https://travis-ci.org/DeepanshS/mrsimulator.svg?branch=master)](https://travis-ci.org/DeepanshS/mrsimulator) [![Documentation Status](https://readthedocs.org/projects/mrsimulator/badge/?version=stable)](https://mrsimulator.readthedocs.io/en/stable/?badge=stable)

# mrsimulator

mrsimulator is a library package with methods and tools for fast simulation of solid-state nuclear magnetic resonance (NMR) line-shapes. The library contains routines written in C which are wrapped and made available in python.

The package is currently under development. At present, mrsimulator features simulation of one-dimensional NMR line-shape of uncoupled spin I=1/2 isotopes for the following scenarios –

  • At arbitrary macroscopic magnetic flux density,
  • Magic angle spinning (MAS) at arbitrary spin rate,
  • Variable angle spinning (VAS) at arbitrary angle and spin rates,
  • Static line-shape.

For more information, refer to the [documentation](https://deepanshs.github.io/mrsimulator/).

## Installation

We recommend installing [anaconda](https://www.anaconda.com/distribution/) distribution for python version 3.6 or higher. The anaconda distribution ships with numerous packages and modules including Numpy, Scipy, and Matplotlib which are useful packages for scientific datasets.

### Download mrsimulator package

First, clone and download the mrsimulator package from Github. If you prefer git, type the following in the terminal,

$ git clone git://github.com/DeepanshS/mrsimulator.git

else, [download](https://github.com/DeepanshS/mrsimulator) the package using the browser. Once downloaded, use the terminal to navigate to the directory containing the package (usually, the folder is named mrsimulator).

$ cd mrsimulator

### Installing dependencies

Next, install the dependencies of the package. We recommend using conda to install the dependencies, as follows,

$ conda install -c conda-forge openblas –file requirements.txt

### Building and Installing mrsimulator package

Because the core of the mrsimulator package is written in C, you will require a C-compiler to build and install the package. We recommend the following C-compiler for the OS types:

  • Mac OS - clang
  • Linux - gcc
  • Windows - msvc

Install the package with,

$ python setup.py install

## Check your build

If the installation is successful, you should be able to run the following [test file](https://raw.github.com/DeepanshS/mrsimulator-test/master/test_file.py?raw=true) in your terminal.

$ python test_file.py

This should produce the following figure.

![alt text](https://raw.githubusercontent.com/DeepanshS/mrsimulator/master/docs/_static/test_output.png)

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