#! /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

#
# Replace missing data with NaNs.
#
mtzmnf hklin toxd_old.mtz hklout toxd_nan.mtz \
<<eof
LABI F1=FTOXD3 SIGF1=SIGFTOXD3 -
     D2=ANAU20 SIGD2=SIGANAU20 -
     F2=FAU20  SIGF2=SIGFAU20 -
     F3=FMM11  SIGF3=SIGFMM11 -
     F4=FI100  SIGF4=SIGFI100
END
eof

#
# Add free-R flag column and complete dataset.
#
uniqueify toxd_nan.mtz toxd.mtz

rm -f toxd_nan.mtz