X-ray Intermolecular Structure Factor (XISF): separation of intra- and intermolecular interactions from total X-ray scattering data

Mou, Q.; Benmore, C.J.; Yarger, J.L.

doi:10.1107/S1600576715005518

X-ray Intermolecular Structure Factor (XISF): separation of intra- and intermolecular interactions from total X-ray scattering data

XISF is a MATLAB program developed to separate intermolecular structure factors from total X-ray scattering structure factors for molecular liquids and amorphous solids. The program is built on a trust-region-reflective optimization routine with the r.m.s. deviations of atoms physically constrained. XISF has been optimized for performance and can separate intermolecular structure factors of complex molecules.

Keywords: structure factors; X-ray scattering; MATLAB; optimization.

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X-ray Intermolecular Structure Factor (XISF): separation of intra- and intermolecular interactions from total X-ray scattering data

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	Zip compressed file https://doi.org/10.1107/S1600576715005518/fs5094sup1.zip XISF source code with test data. The source code is written in MATLAB and C++. The C++ part has been pre-compiled on Mac OS X 10.9.
	Zip compressed file https://doi.org/10.1107/S1600576715005518/fs5094sup2.zip Revised XISF program excutable for Windows 64-bit platform