Faster calculation of the full matrix for least-squares refinement

摘要: Equations derived from a statistical model and valid for all space groups give estimates of the elements matrix least-squares refinement atomic coordinates isotropic thermal parameters large crystal structure with many diffraction data. The are functions lengths directions Patterson vectors distribution weights as function Bragg angle. For data set, this matrix, or portion it, can be calculated in time that is approximately proportional to number independent reflections.