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IDXREF.LP: Difference between revisions
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→Determination of the reciprocal lattice basis
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From the difference vectors, the "reduced cell" (essentially a P1 cell, with a<b<c) has been established, together with its axes and angles. Furthermore the relation of the reciprocal cell axes (found in the beginning) with respect to the reduced cell is given. If the user supplies UNIT_CELL_CONSTANTS (and SPACE_GROUP_NUMBER >0 ) then these are converted to a reduced cell and given here. | From the difference vectors, the "reduced cell" (essentially a P1 cell, with a<b<c) has been established, together with its axes and angles. Furthermore the relation of the reciprocal cell axes (found in the beginning) with respect to the reduced cell is given. If the user supplies UNIT_CELL_CONSTANTS (and SPACE_GROUP_NUMBER >0 ) then these are converted to a reduced cell and given here. | ||
'''If the difference vectors are not (close to) integers, something is wrong''' - see [[Problems]]. | |||
== Results from local indexing == | == Results from local indexing == | ||
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0.54 1.00 | 0.54 1.00 | ||
This is just a little help to tell the user how big the OSCILLATION_RANGE can be without producing overlap. The maximum oscillation range is less than that given by the table, since the crystal mosaicity has to be subtracted from the table value. Please see [[ | This is just a little help to tell the user how big the OSCILLATION_RANGE can be without producing overlap. The maximum oscillation range is less than that given by the table, since the crystal mosaicity has to be subtracted from the table value. Please see [[Choice of OSCILLATION RANGE]]. | ||
cpu time used 2.8 sec | cpu time used 2.8 sec | ||
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JOB= DEFPIX INTEGRATE CORRECT | JOB= DEFPIX INTEGRATE CORRECT | ||
This is a feature (not a bug) to make the user aware of a possible problem. | This is a feature (not a bug) to make the user aware of a possible problem. | ||
== See also == | |||
[[Indexing]] | |||