libdiffpy documentation¶
libdiffpy - C++ calculators of PDF, bond valence sum and other pair quantities
libdiffpy is a C++ library for calculating atomic pair distribution function (PDF), bond valence sums, atom overlaps for a hard-sphere model, bond distances and directions up to specified maximum distance. The atomic structure models are represented by classes for non-periodic, periodic or structures with space group symmetries. libdiffpy supports Crystal and Molecule classes from the ObjCryst crystallographic library. Calculators support two evaluation models - BASIC, which performs a full pair-summation every time, and OPTIMIZED, which updates only pair contributions that have changed since the last evaluation. libdiffpy supports object serialization and parallel computations using parallel map function. PDF calculations can be performed in two modes - either as a real-space summation of peak profiles (PDFCalculator) or as a reciprocal-space Debye summation and Fourier transform of the total scattering structure function (DebyePDFCalculator).
The calculator objects in libdiffpy share common procedure for iteration over atom pairs and only specialize the processing of pair contributions. New calculator class can thus be readily defined for any quantity that is obtained by iteration over atom pairs.
Authors¶
This code was written by members of the Billinge Group at Columbia University and Brookhaven National Laboratory including Pavol Juhás, Christopher Farrow and Simon Billinge. For a full list of contributors see https://github.com/diffpy/libdiffpy/graphs/contributors.