Diffraction calculator of 3D-cubic lattices.

Enter the number of shells in the 3D-square unit cell, the shape of the shells (spherical or cubical), their radii r and their electron densities c, the type (P/F/I) and lattice spacing d of the cubic space group (P221/F225/I229). The radius r in case of a cube is the radius of the inscribed sphere. The radii should be increasing from 1 to 10 and intersecting of cubes and spheres should be avoided. The first up to 12 diffraction peaks of the cubic lattice will be calculated. The values are listed h^2+k^2+l^2, q(hkl), and y-data. These (y) can be either the amplitudes F(q) or the intensities I(q). Optionally the intensities I(q) can be multiplied by the multiplicities of the respective peaks (*M) and further also be divided by hkl^2 (Lorentzfactor, /x**2). Units are arbitrary (A or nm) and can be copied and pasted from the window into any text-file for further processing and graphical displaying. The electron density will then be recalculated from the selected number of diffraction peaks (Nr peaks, max. 12 for F-225 and I-229, max. 24 for P-221) and plotted for Nr points (2D) from the center of the symmetric unit cell up to rmax (for one unit cell rmax = d/2) at the lattice plane rz (0 < rz < d). F(0) will also be calculated and used in the electron density calculations (for proper scaling and offset of the electron density).