REFERENCE DATA SET: Difference between revisions

From XDSwiki
Jump to navigation Jump to search
(SPACE_GROUP_NUMBER required)
No edit summary
Line 14: Line 14:
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 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 11:20, 19 January 2014

For a file to be accepted as a REFERENCE_DATA_SET by XDS, it must 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 !