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XDS.INP: Difference between revisions
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→Keywords for space group assignment
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* If you know the space group and unit cell parameters of your crystal in advance you just need these two keywords: | * 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] - a mapping of space group names against their numbers is at the end of [[IDXREF.LP]]. | ||
[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] - 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 crystal you most probably need this keyword as well: | * If you want to assign a space group and unit cell parameters to a crystal 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]]. | ||
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]]. | ||