XDS.INP: Difference between revisions

XDS.INP (view source)

Revision as of 11:36, 14 November 2007

No change in size , 14 November 2007

m

→‎Keywords for space group assignment

Kay

Bureaucrats

2,684

edits

@@ Line 49: / Line 49: @@
 * 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] - a mapping of space group names against their numbers is near the end of [[IDXREF.LP]].
+;[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 near the end of [[IDXREF.LP]].
-[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.
+;[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:
-[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]].
+;[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]].