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XDS.INP: Difference between revisions
→Keywords for space group assignment
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;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#UNIT_CELL_PARAMETERS= UNIT_CELL_PARAMETERS] | ;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#UNIT_CELL_PARAMETERS= UNIT_CELL_PARAMETERS] | ||
:If you don't know the space group, put six | :If you ''don't'' know the space group (and thus use SPACE_GROUP_NUMBER=0) and cell parameters, put six arbitrary numbers or comment out the line. Unit cell parameters need to respect the constraints of the Laue group, e.g. all angles must be exactly 90.0 for orthorhombic and tetragonal space groups, a and b must be equal for trigonal and tetragonal, and so on. | ||
If you want to assign a space group and unit cell parameters to a dataset that was reduced in P1, you just have to put that space group and those unit cell parameters into [[XDS.INP]], and re-run [[CORRECT]]. | If you want to assign a space group and unit cell parameters to a dataset that was reduced in P1, you just have to put that space group and those unit cell parameters into [[XDS.INP]], and re-run [[CORRECT]]. | ||
If the space group is given as 0, the file REMOVE.HKL is not used | '''If the space group is given as 0, the file REMOVE.HKL is not used! | ||
''' | |||
== Keywords which affect completeness and resolution limits == | == Keywords which affect completeness and resolution limits == | ||