2,684
edits
XDS.INP: Difference between revisions
Jump to navigation
Jump to search
→Keywords for space group assignment
| Line 58: | Line 58: | ||
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 most probably need this keyword as well: | ||
;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REINDEX= REINDEX] | ;[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]]. | :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]]. | The way how to determine a space group (and unit cell parameters) is described in [[space_group_determination|space group determination]]. | ||