REFERENCE DATA SET: Difference between revisions
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For a file to be accepted as a REFERENCE_DATA_SET by XDS, it must look like: | Sometimes one wants to use a REFERENCE_DATA_SET which was not itself written out by XDS or XSCALE. | ||
For a file to be accepted as a REFERENCE_DATA_SET by XDS, it must minimally look like: | |||
<pre> | <pre> | ||
!FORMAT=XDS_ASCII | !FORMAT=XDS_ASCII | ||
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The columns do not have a specified width, and are separated by a blank (Fortran's free format). Such a file, which I would call "fake XDS_ASCII" can be easily obtained. Additional columns besides h k l I sigI will be ignored. Anomalous data in that file will be treated as required by the setting of FRIEDEL'S_LAW in XDS.INP. | The columns do not have a specified width, and are separated by a blank (Fortran's free format). Such a file, which I would call "fake XDS_ASCII" can be easily obtained. Additional columns besides h k l I sigI will be ignored. Anomalous data in that file will be treated as required by the setting of FRIEDEL'S_LAW in XDS.INP. | ||
''Please note that the REFERENCE_DATA_SET will only be used if SPACE_GROUP_NUMBER > 0 is specified in XDS.INP ! | ''Please note that the REFERENCE_DATA_SET will only be used if SPACE_GROUP_NUMBER > 0 is specified in XDS.INP !'' | ||
'' | |||
Revision as of 11:25, 19 January 2014
Sometimes one wants to use a REFERENCE_DATA_SET which was not itself written out by XDS or XSCALE.
For a file to be accepted as a REFERENCE_DATA_SET by XDS, it must minimally look like:
!FORMAT=XDS_ASCII !END_OF_HEADER 1 0 4 48445. 983.361 1 0 5 2124.59 283.825 1 0 6 17955. 493.356 1 0 7 19328. 510.718 1 0 8 87172. 3437.40 ... ... !END_OF_DATA
The columns do not have a specified width, and are separated by a blank (Fortran's free format). Such a file, which I would call "fake XDS_ASCII" can be easily obtained. Additional columns besides h k l I sigI will be ignored. Anomalous data in that file will be treated as required by the setting of FRIEDEL'S_LAW in XDS.INP.
Please note that the REFERENCE_DATA_SET will only be used if SPACE_GROUP_NUMBER > 0 is specified in XDS.INP !