[ccp4bb]: Rotaprep problem

[Jeff Vargason <jeff@ultrasaur.als.orst.edu>]

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I'm having problems with Rotaprep using INPUT SCAL_NM2.  My input looks as
follows:

rotaprep HKLIN foobar.sca HKLOUT foobar.mtz << EOF > rotaprep.log 
CELL 65.503 24.704 36.975 90.000 110.006 90.000
INPUT SCAL_NM2
SYMMETRY 5
TITLE foobar crystal
EOF

The program runs to completion with no errors; however, when I mtzdmp the
rotaprepped mtz file I get errors:

fmt: read unexpected character
apparent state: unit -1 named
last format: (4I8)
Unit -1 is a (null) formatted internal file
*** Execution Terminated (115) ***

Sortmtz and scala runs give this similar error which is why I backed up
and used mtzdmp to troubleshoot.

Weeding through the source code I came upon some comments:

C     SCALEPACK_NOMERGE
c     im convinced the scnm option is broken by the scn2
c     the rotaprep rewrite will be different to this!

Is Rotaprep broken with INPUT SCAL_NM2 or am I creating a bad mtz file
with rotaprep?  I am using all the compulsory input keywords for INPUT
SCAL_NM2, and the header of my hklin looks identical to the example given
in the source code:

C       SCALEPACK_NOMERGE_Original-indices ( SCN2)  output starts like
this:
c    2 c2
c  1  0  0  0  1  0  0  0  1
c  0  0  0
c -1  0  0  0  1  0  0  0 -1
c  0  0  0

Thanks for your help,

Jeff

_______________________________________

Jeff Vargason
Department of Biochemistry & Biophysics 
ALS 2011 
Oregon State University
Corvallis, OR 97331 
(541)737-1870