medgbb / debyebypy Goto Github PK
View Code? Open in Web Editor NEWThis project forked from etrigg/debyebypy
User-friendly code to simulate atomic X-ray scattering
This project forked from etrigg/debyebypy
User-friendly code to simulate atomic X-ray scattering
################################################################### ################### DebyeByPy readme! ########################### Last update: 4/3/2015 Use policy: This code is open source and available for use by anyone. When publishing please use the following citation: Trigg, E.B. DebyeByPy (2015), GitHub repository, https://github.com/etrigg/DebyeByPy #################################################################### Welcome to DebyeByPy, the Python code that calculates X-ray scattering of an assembly of atoms using the pairwise Debye function. We designed this code to be simple to use. It was written for Python 2.7 and depends on the numpy library. To run it, you need to have Python 2.7 and Numpy installed on your computer (these are available for free online). This code reads in an XYZ file. An XYZ file is a tab-delimited file that specifies the position of each atom in your assembly of atoms. For more information visit http://en.wikipedia.org/wiki/XYZ_file_format. An important note is that the XYZ file should NOT have any comments in it. The Debye function uses Cromer Mann atomic scattering factors which are defined in the accompanying file, cromer_mann.tab. The atomic scattering factor depends on the oxidation state of the atom. Specify which oxidation state you'd like to use for each atom in the debyeByPyWrapper.py file. To use DebyeByPy, you'll need to open up the wrapper script, debyeByPyWrapper.py. Open it in any text editor (Notepad is fine). Here, you can define all the settings, which are explained in the comments of the file. When the settings are to your liking, save the file and run it! Make sure that the following files are all in the same directory: - debyeByPy.py - debyeByPyWrapper.py - cromer_mann.tab - your input XYZ file This code was written by Edward B. Trigg with help from Vicky V. T. Doan-Nguyen. Please address any questions to: [email protected]
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.