Dear Petra,
the following shell script should do the job.
best wishes
James
#!/bin/bash
input=input.mtz
oldfreer=FREE
newfreer=NEWFREE
sftools <<EOF
read
${input}
calc W col ${newfreer} = -1 col ${oldfreer} -1 + *
write
${input%\.mtz}_newfreer.mtz
STOP
EOF
Dr. James Murray
Biochemistry Building
Department of Biological Sciences
Imperial College London
London, SW7 2AZ
Tel: +44 (0)20 7594 5276
-----Original Message-----
From: CCP4 bulletin board on behalf of Petra Lukacik
Sent: Thu 27/09/2007 20:03
To: [email protected]
Subject: [ccp4bb] FreeR flag value swap
I have a mtz file (output from phenix AutoSol and AutoBuild) where the
FreeR flag for the test set has a value of 1 and and the working set
has value 0. This is opposite to the ccp4 default where the FreeR set
used within refinement is flagged as 0. Is there a way to swap the two
around so that my file has the ccp4 default arrangement? Preferably I
would like to avoid conversion to ASCII reflection file formats (and
back to mtz).
Many thanks
Petra
------------------------------
Dr Petra Lukacik
NIDDK, NIH
Building 50, Room 4507
50 South Drive
Bethesda
MD 20892
USA
Tel: 301 594 9231
-----------------------------
