|
|
| Line 1: |
Line 1: |
| * The October 2007 and the November 2007 versions do not evaluate DATA_RANGE= in the CORRECT step. The August 2007 version, and versions since December 2007 do. | | * XDSCONV uses a default of WILSON_STATISTICS=FALSE , contrary to what the documentation says, and contrary to what one usually wants. This leads to errors in the amplitudes of weak reflections. |
| * The June and July 2008 versions suffer from a bug in the CORRECT step: the correlation coefficient against a reference data set is always 0.00, and therefore sometimes the wrong decision is made concerning re-indexing of the data. Example taken from CORRECT.LP produced with xds_par:
| |
| CORRELATION NPAIR Rmeas COMPARED ESD REINDEX TRANSFORMATION
| |
|
| |
| 0.00211818312 25.1 53803 1.65 1 0 0 0 0 1 0 0 0 0 1 0
| |
| * 0.00260052808 25.1 53803 1.65 1 1 0 0 -1 0 0 0 0 0 1 0
| |
| whereas xds produces the correct output:
| |
| CORRELATION NPAIR Rmeas COMPARED ESD REINDEX TRANSFORMATION
| |
|
| |
| * 0.89 5960 25.1 53803 1.65 1 0 0 0 0 1 0 0 0 0 1 0
| |
| 0.06 5960 25.1 53803 1.65 1 1 0 0 -1 0 0 0 0 0 1 0
| |
| For me, xds_par produced the problem, but not xds.
| |
|
| |
|
| This is fixed in XDS versions starting September 2008. | | This bug does affect the CCP4 and CCP4_F output file types. |
| | The workaround is to specify |
| | WILSON_STATISTICS=TRUE |
| | in XDSCONV.INP |