XDS.INP: Difference between revisions

XDS.INP (view source)

364 bytes removed , 2 March 2010

2,684

edits

@@ Line 56: / Line 56: @@
 :If you don't know the space group, put six 0s 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 most probably need this keyword as well:
+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 in to [[XDS.INP]], and re-run [[CORRECT]].
-;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REINDEX= REINDEX]
-:12 numbers, 9 of which are used as a re-indexing matrix (the other 3 are normally 0). These 12 numbers can be obtained from [[IDXREF.LP]]. ''Usually not needed in versions after January 2009.''
-The way how to determine a space group (and unit cell parameters) is described in [[space_group_determination|space group determination]].
 == Keywords which affect completeness and resolution limits  ==