REFERENCE DATA SET: Difference between revisions
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m use the word "pseudo" in the description so the article can more easily be found |
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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: | ||
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calc col I-model = col F-model col F-model * | calc col I-model = col F-model col F-model * | ||
write I-model.mtz col I-model | write I-model.mtz col I-model | ||
quit | |||
EOF | EOF | ||
echo dump to ASCII format: | echo dump to ASCII format: | ||
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<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 | ||