MCGRtof: Monte Carlo G(r) with resolution corrections for time-of-flight neutron diffractometers

A new implementation of the program MCGR [Pusztai & McGreevy (1997). Physic a B, 234-236, 357-358] for the calculation of pair distribution functions f rom neutron total scattering data using an inverse Monte Carlo algorithm is presented. The new implementation, called MCGRtof, incorporates the resolu tion functions for time-of-light neutron diffractometers, and is suitable f or analysis of data from instruments such as GEM at the ISIS spallation neu tron source. The effect of including resolution correctly is to increase th e magnitude of the pair distribution function at larger distances. The work ing program is illustrated with total scattering measurements from crystall ine AlPO4.