#! /bin/sh

# Wrap-around script for $CETC/uniqueify
# Completes the dataset by merging output of unique with
# datafile (using cad). Also adds free-R flag column.

set -e
set -a

#########################################################
#  make 1.8A data file
#########################################################
#
# Replace missing data with NaNs.
#
mtzmnf hklin $CEXAM/rnase/rnase18_old.mtz hklout $CEXAM/rnase/rnase18_nan \
<<EOF
LABIN F1=FNAT        SIGF1=SIGFNAT       -
      F2=FGMP18      SIGF2=SIGFGMP18     -
      F3=FRNASA2GMP  SIGF3=SIGFRNASA2GMP 
END
EOF

#
# Add free-R flag column and complete dataset.
#
uniqueify $CEXAM/rnase/rnase18_nan.mtz $CEXAM/rnase/rnase18.mtz

rm -f $CEXAM/rnase/rnase18_nan.mtz

#########################################################
#  make 2.5A data file
#########################################################
#
# Replace missing data with NaNs.
#
mtzmnf hklin $CEXAM/rnase/rnase25_old.mtz hklout $CEXAM/rnase/rnase25_nan \
<<EOF
LABIN F1=FNAT        SIGF1=SIGFNAT         -
      F2=FHG2        SIGF2=SDFHG2          -
      D2=FHG2DEL     SIGD2=SDFHG2DEL       -
      F3=FPTNCD25    SIGF3=SIGFPTNCD25     -
      D3=DELFPTNCD25 SIGD3=SIGDELFPTNCD25  -
      F4=FIOD25      SIGF4=SIGFIOD25       -
      D4=DELFIOD25   SIGD4=SIGDELFIOD25    
END
EOF

#
# Add free-R flag column and complete dataset.
#
uniqueify $CEXAM/rnase/rnase25_nan.mtz $CEXAM/rnase/rnase25.mtz

rm -f rnase25_nan.mtz