Main code: AIXRD2016.m
Modify setup2.txt, which contains 5 columns, title, Nq, wl, dim, method.
title (string): Arbitrary, results/'output'.mat will be created with 'output' based on title.
Nq (integer): Number of points in momentum transfer vector (q, inverse bohr).
wl (float): X-ray wavelength in atomic units (Bohr).
dim (string): Dimension. Can either be x, y, or z which gives 1D slices through q of size (Nq,1); detx, dety, detz, which give 2D detector images (functions of scattering angles theta, phi) of size (Nq,Nq) for incoming x-rays from the x, y, and z direction respectively; xyz, which gives a 3D grid in q of size (Nq,Nq,Nq); finally sph, which gives a 3D grid in q in spherical coordinates of size (Nq,Nq,Nq), and by default gives rotationally-averaged curve and Debye approximation (for comparison).
method (string): Either iam or ai. That is, independent atom model (IAM), or ab initio x-ray diffraction (AIXRD) [1].
% beginning of file
title Nq wl dim method
title1 Nq1 wl1 dim1 method1
title2 Nq2 wl2 dim2 method2
% end of file
Run AIXRD2016.m to iterate over setup2.txt.
Results get saved to results/ folder in .mat format.
- Thomas Northey, Nikola Zotev, and Adam Kirrander, J. Chem. Theory Comput., 2014, 10 (11), 4911–4920.
DOI: 10.1021/ct500096r