A user has asked to add a "diffraction projection" calculation - this is essentially what would be measured in a diffractometer including the Bragg peaks and all excitations. This paper has the details but it is essentially the sum over the energy trajectory for a given elastic neutron (incident) energy in a ToF diffractometer.
Possibly the most straight forward (although possibly least efficient) implementation is to compute a large 4D grid and then compute the trajectories through this to be summed.
Edit: user (I. Zaliznyak) has a code apparently; will try to get a copy.
A user has asked to add a "diffraction projection" calculation - this is essentially what would be measured in a diffractometer including the Bragg peaks and all excitations. This paper has the details but it is essentially the sum over the energy trajectory for a given elastic neutron (incident) energy in a ToF diffractometer.
Possibly the most straight forward (although possibly least efficient) implementation is to compute a large 4D grid and then compute the trajectories through this to be summed.
Edit: user (I. Zaliznyak) has a code apparently; will try to get a copy.