/rdf

Radial Distribution Function code

Primary LanguageC++

Radial Distribution Function Calculator

Calculate the Radial Distribution Function from the HISTORY file generated by DL_POLY. This also can be easily modified to be applied on any other format configuration files.

The core of calculating the RDF is to calculate the distances between atoms pairs. This part essentially is loop structure which is very slow in pure Python and it's also hard to fully use Numpy for this task. So the core part is written by C++ and be wrapped by Cython.

c_rdf.cpp and c_rdf.h are two source codes for calculating the distances between atoms pairs.

NEED MORE UPDATES