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→IDXREF produces too short cell parameter(s): Difference vectors are neither half nor integers
(→IDXREF produces too short cell parameter(s): Difference vectors are neither half nor integers) |
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The reason for the indexing failure in these cases seems to be the fact that the crystal changed its orientation within the SPOT_RANGE by more than ~ 0.1°. | The reason for the indexing failure in these cases seems to be the fact that the crystal changed its orientation within the SPOT_RANGE by more than ~ 0.1°. | ||
'''The other reason for this failure mode''' - but in this case there is only one SUBTREE with high POPULATION - is when the default <code>SEPMIN= 6.00 CLUSTER_RADIUS= 3</code> are used, but the spots are closer than 6 pixels. This often happens with Pilatus data; the recommendation for this detector is to use <code>SEPMIN= 4.00 CLUSTER_RADIUS= 2</code> in XDS.INP, or even <code>SEPMIN= | '''The other reason for this failure mode''' - but in this case there is only one SUBTREE with high POPULATION - is when the default <code>SEPMIN= 6.00 CLUSTER_RADIUS= 3</code> are used, but the spots are closer than 6 pixels. This often happens with Pilatus data; the recommendation for this detector is to use <code>SEPMIN= 4.00 CLUSTER_RADIUS= 2</code> in XDS.INP, or even <code>SEPMIN= 2.00 CLUSTER_RADIUS= 1</code>. | ||
== Difference vectors are neither integers nor halfs == | |||
# COORDINATES OF VECTOR CLUSTER FREQUENCY CLUSTER INDICES | |||
1 0.0090336-0.0044767 0.0137041 1636. 0.99 0.99 -0.00 | |||
2 -0.0239422 0.0085088 0.0078304 1556. -2.00 1.00 0.00 | |||
3 0.0088799 0.0092726 0.0077661 1555. 0.50 0.50 -0.56 | |||
4 -0.0000164 0.0138382-0.0058215 1486. -0.49 -0.49 -0.56 <---- 0.56 is neither close to 0.5 nor to 0 or 1 | |||
5 -0.0148222 0.0040131 0.0216634 1468. -1.00 2.00 -0.00 | |||
6 0.0098829 0.0070246-0.0042191 1430. 0.50 -0.50 -0.44 <---- same here | |||
7 -0.0030325 0.0110238 0.0056577 1422. -0.50 0.50 -0.44 <---- and here | |||
... | |||
If it is not a case of SEPMIN and CLUSTER_RADIUS being too large (see above), try to increase INDEX_ERROR - in this case, it indexes beautifully with INDEX_ERROR=0.14 . | |||
=== IDXREF produces too long axes === | === IDXREF produces too long axes === | ||