Monday 16 May 2011

Polycrystal data reduction errors?

If you see:

Status: error "could not find status"

When you are running data reduction from lots of crystals with xia2, you probably need to recompile Scala. Particularly, if you see:

 Rmerge against resolution for each run (deviation from mean I+ or I-)

 $TABLE: Rmerge for each run, WAVE1 :
At line 17263 of file /usr/local/xtal/ccp4-6.1.3/src/scala_/scala.f
Fortran runtime error: End of file

at the end of the last Scala log file mentioned in xia2-debug.txt, you will need to edit around that location in $CPROG/scala_/scala.f and make

 6142  format (
     $     ' $TABLE: Rmerge for each run',a,' :')
      write (line, 6141) (i+3,i=1,nrunp1)
 6141 format(
     $     ' $GRAPHS:Rmerge v. resolution:N: 2,',(20(i2,',')))
      l = lenstr(line)

the format statement 6141 have a bigger number than 20 at the end.

1 comment:

Steve said...

Hello. From this post, it seems like xia2 can now put together a single dataset from multiple (native) crystals. Could you provide a sample .xinfo script and the appropriate command line options? Thank you!