MTZ to CNS command file

Joe Krahn krahn at niehs.nih.gov
Sat Nov 14 23:45:10 EST 1998


Here's how I convert an MTZ file to CNS, incuding intensities so that
the structure can be refined against the actual data.

Joe Krahn



#!/bin/csh -f
#Convert $name.mtz to $name.iobs
set name="newdata"

mtz2various hklin ${name}.mtz HKLOUT /tmp/temp_$$.fobs <<EOI
LABIN  FP=F SIGFP=SIGF DUM1=IMEAN DUM2=SIGIMEAN
MISS 999999
OUTPUT USER "('INDE ',3I4,' FOBS=',F9.2,' SIGF=',F7.2,' IOBS=',F9.2,'
SIGI=',F8.2)"
END
EOI

cat > $name.iobs << EOI
 NREFlection=     `wc -l < /tmp/temp_$$.fobs`
 ANOMalous=FALSe { equiv. to HERMitian=TRUE}
 DECLare NAME=FOBS                  DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=SIGF                  DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=IOBS                  DOMAin=RECIprocal   TYPE=REAL END
 DECLare NAME=SIGI                  DOMAin=RECIprocal   TYPE=REAL END
EOI

cat /tmp/temp_$$.fobs >> $name.iobs

rm /tmp/temp_$$.fobs



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