REFERENCE DATA SET: Difference between revisions
m add "quit" to sftools commands to avoid error message |
m use the word "pseudo" in the description so the article can more easily be found |
||
| (One intermediate revision by the same user not shown) | |||
| Line 1: | Line 1: | ||
Sometimes one wants to use a REFERENCE_DATA_SET which was not itself written out by XDS or XSCALE. | Sometimes one wants to use a REFERENCE_DATA_SET which was not itself written out by XDS or XSCALE, but was created by a different program. Since it is then not a true XDS_ASCII format file, we could call this a pseudo XDS_ASCII file. | ||
For a file to be accepted as a REFERENCE_DATA_SET by XDS, it must minimally look like: | For a file to be accepted as a REFERENCE_DATA_SET by XDS, it must minimally look like: | ||
| Line 46: | Line 46: | ||
<pre> | <pre> | ||
!FORMAT=XDS_ASCII | !FORMAT=XDS_ASCII | ||
!UNIT_CELL_CONSTANTS= 78 78 78 90 90 90 ! fill in correct values | |||
!SPACE_GROUP_NUMBER= 199 ! fill in correct spacegroup number | |||
!NUMBER_OF_ITEMS_IN_EACH_DATA_RECORD= 5 | !NUMBER_OF_ITEMS_IN_EACH_DATA_RECORD= 5 | ||
!ITEM_H=1 | !ITEM_H=1 | ||