IDXREF: Difference between revisions
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(New page: IDXREF # 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 ...) |
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IDXREF | The IDXREF step of [[XDS]] | ||
# reads a list of spot positions from SPOT.XDS and converts them to vectors in reciprocal space | # 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 | # calculates primitive unit cell parameters from the (clustered) difference vectors | ||
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# uses the cell thus obtained to evaluate possible alternative origins of reciprocal space close to the one that is calculated from ORGX ORGY | # 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) | # evaluates all possible Bravais lattices corresponding to the primitive unit cell (and gives the unit cell parameters and [[reindexing]] transformation for that lattice) | ||
# refines the geometry describing the diffraction experiment and writes the result to XPARM.XDS | # 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 | ||
Revision as of 18:18, 14 December 2007
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