#! /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 or
# completes an existing one.

set -e
set -a

#
# Replace missing data with Missing Number Flags (in this case NaNs).
#
mtzmnf hklin $CEXAM/toxd/toxd_old.mtz hklout $CCP4_SCR/toxd_nan.mtz \
<<eof
TITLE toxd data, testing
LABI F1=FTOXD3 SIGF1=SIGFTOXD3 -
     D2=ANAU20 SIGD2=SIGANAU20 -
     F2=FAU20  SIGF2=SIGFAU20 -
     F3=FMM11  SIGF3=SIGFMM11 -
     F4=FI100  SIGF4=SIGFI100
END
eof

#
# E.g. (1)
#
# Complete dataset and add free-R column.
# Keep systematic absences with -s switch (though you probably wouldn't
# want to do this).
#
uniqueify -s $CCP4_SCR/toxd_nan.mtz $CCP4_SCR/toxd-unique.mtz

#
# E.g. (2)
#
# Complete dataset and add free-R column.
# Increase the fraction of reflections tagged with each free-R
# indicator above the default 0.05 (sensible for toxd which has
# small dataset).
#
uniqueify -p 0.1 $CCP4_SCR/toxd_nan.mtz $CCP4_SCR/toxd-unique2.mtz

#
# E.g. (3)
#
# First add free-R column to incomplete dataset.
# (Silly thing to do - this is just to create a dataset with an existing
# free-R column for illustrating use of uniqueify with -f switch.)
#
freerflag hklin $CCP4_SCR/toxd_nan.mtz hklout $CCP4_SCR/toxd_free.mtz << eof
END
eof

#
# Now complete with -f switch to indicate free-R column already present.
#
uniqueify -f FreeR_flag $CCP4_SCR/toxd_free.mtz $CCP4_SCR/toxd-unique3.mtz

#