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XDS.INP: Difference between revisions
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== Keywords for space group assignment == | == Keywords for space group assignment == | ||
If you know the space group and unit cell parameters of your crystal in advance you just need these two keywords: | A dataset can be reduced by XDS in space group P1. If you know the space group and unit cell parameters of your crystal in advance you just need these two keywords: | ||
;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#SPACE_GROUP_NUMBER= SPACE_GROUP_NUMBER] | ;[http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#SPACE_GROUP_NUMBER= SPACE_GROUP_NUMBER] | ||
:If you don't know the space group, put a 0 or comment out the line. A mapping of space group names against their numbers is near the end of [[IDXREF.LP]]. | :If you don't know the space group, put a 0 or comment out the line. A mapping of space group names against their numbers is near the end of [[IDXREF.LP]]. | ||
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: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 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 | 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]]. | ||