IntroductionA Python module that can be imported (import xrd) that contains various functions, constants and classes useful to x-ray diffraction (XRD) calculations DetailsConstantsCOMMON_XRAY_WAVELENGTHS A dictionary of common x-ray wavelengths in metres. Keys include - 'CuKa1'
- 'CuKa2'
- 'CuKb1'
- 'WLa1'
- 'WLa2'
Functionsparse_miller_indices(<iterable> ) Pass in an iterable (incl. a string) of length 3 or 4. Tries to convert each index to an integer and returns a tuple h, k, l Usage: parse_miller_indices(h,k,(j),l) calc_volume_cubic(a=None) Pass in a to get volume of unit cell Usage: calc_volume_cubic(a)
calc_volume_tetragonal(a=None, c=None) Pass in a, c to get volume of unit cell Usage: calc_volume_tetragonal(a, c) calc_volume_hexagonal(a=None, c=None) Pass in a, c to get volume of unit cell Usage: calc_volume_hexagonal(a, c) calc_volume_rhombohedral(a=None, alpha=None) Pass in a, alpha to get volume of unit cell Usage: calc_volume_rhombohedral(a, alpha) calc_volume_orthorhombic(a=None, b=None, c=None) Pass in a, b, c to get volume of unit cell Usage: calc_volume_orthorhombic(a, b, c) calc_volume_monoclinic(a=None, b=None, c=None, beta=None) Pass in a, b, c, beta to get volume of unit cell Usage: calc_volume_monoclinic(a, b, c, beta) calc_volume_triclinic(a=None, b=None, c=None, alpha=None, beta=None, gamma=None) Pass in a, b, c, alpha, beta, gamma to get volume of unit cell Usage: calc_volume_triclinic(a, b, c, alpha, beta, gamma) calc_plane_spacing_cubic(p=None, a=None) Pass in a plane h,k,l and a to get the plane spacing d Usage: calc_plane_spacing_cubic(h,k,l, a) calc_plane_spacing_tetragonal(p=None, a=None, c=None) Pass in a plane h,k,l, a and c to get the plane spacing d Usage: calc_plane_spacing_tetragonal(h,k,l, a, c) calc_plane_spacing_hexagonal(p=None, a=None, c=None) Pass in a plane h,k,l, a and c to get the plane spacing d Usage: calc_plane_spacing_hexagonal(h,k,l, a, c)""" calc_plane_spacing_rhombohedral(p=None, a=None, alpha=None) Pass in a plane h,k,l, a and alpha to get the plane spacing d Usage: calc_plane_spacing_rhombohedral(h,k,l, a, alpha) calc_plane_spacing_orthorhombic(p=None, a=None, b=None, c=None) Pass in a plane h,k,l, a, b and c to get the plane spacing d Usage: calc_plane_spacing_orthorhombic(h,k,l, a, b, c)""" calc_plane_spacing_monoclinic(p=None, a=None, b=None, c=None, beta=None) Pass in a plane h,k,l, a, b, c and beta to get the plane spacing d Usage: calc_plane_spacing_monoclinic(h,k,l, a, b, c, beta)""" calc_plane_spacing_triclinic(p, a, b, c, alpha, beta, gamma) Pass in a plane h,k,l, a, b, c, alpha, beta, gamma to get the plane spacing d Usage: calc_plane_spacing_triclinic(h,k,l, a, b, c, alpha, beta, gamma) calc_plane_angle_cubic(p1=None, p2=None) Supply two sets of miller indices, calculates the angle in degrees between each Usage: calc_plane_angle_cubic(h,k,l, h,k,l) calc_plane_angle_tetragonal(p1=None, p2=None, a=None, c=None) Supply two sets of miller indices, calculates the angle in degrees between each, as well as a and c magnitudes Usage: calc_plane_angle_tetragonal(h,k,l, h,k,l, a, c) calc_plane_angle_hexagonal(p1=None, p2=None, a=None, c=None) Supply two sets of miller indices, calculates the angle in degrees between each, as well as a and c magnitudes Usage: calc_plane_angle_hexagonal(h,k,l, h,k,l, a, c) calc_plane_angle_rhombohedral(p1=None, p2=None, a=None, alpha=None) Supply two sets of miller indices, a and alpha to calculate the angle in degrees between each Usage: calc_plane_angle_rhombohedral(h,k,l, h,k,l, d1, d2, a, alpha) calc_plane_angle_orthorhombic(p1=None, p2=None, a=None, b=None, c=None) Supply two sets of miller indices, a, b and c to calculate the angle in degrees between each Usage: calc_plane_angle_orthorhombic(h,k,l, h,k,l, a, b, c) calc_plane_angle_monoclinic(p1=None, p2=None, a=None, b=None, c=None, beta=None) Supply two sets of miller indices, a, b, c and beta to calculate the angle in degrees between each Usage: calc_plane_angle_monoclinic(h,k,l, h,k,l, d1, d2, a, b, c, beta) calc_plane_angle_triclinic(p1=None, p2=None, a=None, b=None, c=None, alpha=None, beta=None, gamma=None) Supply two sets of miller indices, a, b, c, alpha, beta and gamma to calculate the angle in degrees between each Usage: calc_plane_angle_triclinic(h,k,l, h,k,l, a, b, c, alpha, beta, gamma) ClassesCubicLattice() Create cubic lattice object, pass a on creating an instance TetragonalLattice() Create tetragonal lattice object, pass a and c on creating an instance HexagonalLattice() Create hexagonal lattice object, pass a and c on creating an instance RhombohedralLattice() Create rhombohedral lattice object, pass a and alpha on creating an instance OrthorhombicLattice() Create orthorhombic lattice object, pass a, b and c on creating an instance MonoclinicLattice() Create monoclinic lattice object, pass a, b, c and beta on creating an instance TriclinicLattice() Create triclinic lattice object, pass a, b, c, alpha, beta and gamma on creating an instance
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