资 源 简 介
This project is now developed at https://github.com/wojdyr/debyer
manual is available at http://debyer.readthedocs.org/
You can find here a collection of C/C++ tools that work with atomistic models.
debyer
The program takes as an input a file with positions of all the atoms in the virtual sample (up to tens of millions of atoms, perhaps even more) and can output x-ray and neutron powder diffraction pattern, total scattering structure function, pair distribution function (PDF) and related functions (RDF, reduced PDF).
Although the program can take a unit cell as input, there are more suitable programs to calculate a diffraction pattern of a perfect crystal.
A few use cases for debyer can be found in papers citing this page.
dbr\_extend
Modifies atomistic co
