IDXREF
The IDXREF step of XDS
- reads a list of spot positions from SPOT.XDS and converts them to vectors in reciprocal space
- calculates primitive unit cell parameters from the (clustered) difference vectors
- as a control, prints out indices (which should be close to integer numbers) corresponding to difference vectors
- uses the cell thus obtained to evaluate possible alternative origins of reciprocal space close to the one that is calculated from ORGX ORGY
- evaluates all possible Bravais lattices corresponding to the primitive unit cell (and gives the unit cell parameters and reindexing transformation for that lattice)
- based on the values of UNIT_CELL_PARAMETERS, SPACE_GROUP_NUMBER, and REIDX refines the geometry describing the diffraction experiment and writes the result to XPARM.XDS