From 28e22862c8a6b4916d3f039e3d5267e77d751093 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 30 Nov 2023 16:57:43 -0500 Subject: [PATCH] reformat --- doc/src/compute_xrd.rst | 27 ++++++++++++++------------- 1 file changed, 14 insertions(+), 13 deletions(-) diff --git a/doc/src/compute_xrd.rst b/doc/src/compute_xrd.rst index 8673ce9199..8c2de043ab 100644 --- a/doc/src/compute_xrd.rst +++ b/doc/src/compute_xrd.rst @@ -62,15 +62,16 @@ equations: \frac{\sin(\theta)}{\lambda} &= \frac{\left\lVert\mathbf{k}\right\rVert}{2} Here, :math:`\mathbf{k}` is the location of the reciprocal lattice node, -:math:`r_j` is the position of each atom, :math:`f_j` are atomic scattering -factors, *Lp* is the Lorentz-polarization factor, and :math:`\theta` is the -scattering angle of diffraction. The Lorentz-polarization factor can be turned -off using the optional *LP* keyword. +:math:`r_j` is the position of each atom, :math:`f_j` are atomic +scattering factors, *Lp* is the Lorentz-polarization factor, and +:math:`\theta` is the scattering angle of diffraction. The +Lorentz-polarization factor can be turned off using the optional *LP* +keyword. Diffraction intensities are calculated on a three-dimensional mesh of -reciprocal lattice nodes. The mesh spacing is defined either (a) by the entire -simulation domain or (b) manually using selected values as -shown in the 2D diagram below. +reciprocal lattice nodes. The mesh spacing is defined either (a) by the +entire simulation domain or (b) manually using selected values as shown +in the 2D diagram below. .. image:: img/xrd_mesh.jpg :scale: 75% @@ -78,12 +79,12 @@ shown in the 2D diagram below. For a mesh defined by the simulation domain, a rectilinear grid is constructed with spacing :math:`c A^{-1}` along each reciprocal lattice -axis, where :math:`A` is a matrix containing the vectors corresponding to the -edges of the simulation cell. If one or two directions has non-periodic -boundary conditions, then the spacing in these directions is defined from the -average of the (inversed) box lengths with periodic boundary conditions. -Meshes defined by the simulation domain must contain at least one periodic -boundary. +axis, where :math:`A` is a matrix containing the vectors corresponding +to the edges of the simulation cell. If one or two directions has +non-periodic boundary conditions, then the spacing in these directions +is defined from the average of the (inversed) box lengths with periodic +boundary conditions. Meshes defined by the simulation domain must +contain at least one periodic boundary. If the *manual* flag is included, the mesh of reciprocal lattice nodes will be defined using the *c* values for the spacing along each