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XSCALE ISOCLUSTER: Difference between revisions
→Usage
(→Usage) |
(→Usage) |
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xscale_isocluster -i -dim 2 -clu 2 -dmin 20 -dmax 2.5 XSCALE.HKL | xscale_isocluster -i -dim 2 -clu 2 -dmin 20 -dmax 2.5 XSCALE.HKL | ||
coot iso.1.pdb iso.2.pdb | coot iso.1.pdb iso.2.pdb | ||
Specifying dmin and dmax is often needed because a) the high resolution is often weak and noisy, and should be excluded, and b) the default of the program is to choose the resolution range that is covered by all datasets, which may be quite narrow. | Specifying dmin and dmax is often needed because a) the high resolution is often weak and noisy, and should be excluded, and b) the default of the program is to choose the resolution range that is covered by all datasets, which may be quite narrow. | ||
In coot, use Draw->Cell-&-Symmetry->Show Unit Cells->Yes and use the Display Manager to switch the pseudo-PDB files on/off. In this 2-dimensional analysis, all pseudo-atoms are in the AB plane. The two clusters may be situated at a right angle; one of these corresponds to one (internally consistent) way of indexing, the other to the other way of indexing. This means that after each INPUT_FILE= line of one of the two XSCALE.?.INP files, a re-indexing line such as | |||
REIDX_ISET= -1 0 0 0 0 -1 0 0 0 0 1 0 | |||
should be added which would be valid for spacegroups 150, 152 and 154 (and 143-145 for which there are also other possibilities), or | |||
REIDX_ISET= 0 1 0 0 1 0 0 0 0 0 -1 0 | |||
which would be valid for spacegroups 75-80, 149, 151, 153, 168-173, and 195-199 (and 143-146 for which there are other also other possibilities) (see [[Space_group_determination#Table_of_space_groups_by_Laue_class_and_Bravais_type]] and https://www.ccp4.ac.uk/html/reindexing.html). | |||
== Output == | == Output == | ||