psavery / genXrdPattern

Uses ObjCryst++ to generate a theoretical XRD pattern

Geek Repo:Geek Repo

Github PK Tool:Github PK Tool

You need to have access to the Fox libraries to compile this executable.
I downloaded Fox from here: https://github.com/vincefn/objcryst
I compiled Fox with the following command:

$ make Fox-nogui shared=0 -j4

Now, when you run cmake for genXrdPattern, you may need to tell it
where the Fox root directory is. You can do so as follows:

$ cmake .. -DObjCryst_ROOT=<wherever>

It will hopefully find all the libraries and be able to compile.

poscar2Pattern.py takes a poscar file and converts it to a cif file with
obabel. It then uses the cif file to run genXrdPattern, and it plots
the results with matplotlib.

genXrdPattern must be in './build/' relative to the python file.

About

Uses ObjCryst++ to generate a theoretical XRD pattern


Languages

Language:C++ 42.7%Language:Python 33.4%Language:CMake 23.9%