Instument scattering calculator using atomic structure + goniometer settings

ping @xvg @z0m @r8s @ntm

Need to develop a tool that will produce a list of HKL that would show up if we input:

• atomic structure / PDB file
• goniometer settings (rotation angles of the sample)
• instrument definition files (for the detector positions in relation to the sample for scattering; @z0m correct me if I have that input wrong)
• wavelength range (min and max)
• background / noise to add to the data

Concept:

• we have the atomic distances in the PDB structures which are the HKL we are interested in
• Since we have a single crystal, we need the orientation of the structures in the beam. This comes from the goniometer settings to give us the rotations of the PDB structure for scattering.
• To solve Bragg's law, we need scattering angles and wavelength
• The instrument definition file provides the scattering angles since it has the sample position (x_s, y_s, and z_s where s is for sample) and all the detector pixel positions (x_i, y_i, z_i for i element of N where N is number of pixels). We then calculate all the instrument angles we have that exist between the original beam path, the sample position, and each detector pixel.
• The input wavelength min and max give us the other part for solving HKL via Bragg's Law

Output would be either a pattern from the detectors or a list of H,K,L in that detector.