Known Bugs: Difference between revisions

Revision as of 14:22, 4 February 2013

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.

This bug does affect the CCP4 and CCP4_F output file types. The workaround is to specify

WILSON_STATISTICS=TRUE

in XDSCONV.INP

@@ 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
-.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
-.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