#!/bin/sh

set -e
#
# MTZMADMOD example using rnase data
#
# Use mtzMADmod to generate the F+/- columns from the
# anomalous differences for the three derivatives in
#
mtzMADmod HKLIN  $CEXAM/rnase/rnase25.mtz \
          HKLOUT $CCP4_SCR/rnase25_madmod.mtz <<eof-mod
TITLE Generate F+/- columns for derivative data
LABIN -
    F1=FHG2        SIGF1=SDFHG2 -
    D1=FHG2DEL     SIGD1=SDFHG2DEL -
    F2=FPTNCD25    SIGF2=SIGFPTNCD25 -
    D2=DELFPTNCD25 SIGD2=SIGDELFPTNCD25 -
    F3=FIOD25      SIGF3=SIGFIOD25 -
    D3=DELFIOD25   SIGD3=SIGDELFIOD25
LABOUT -
    F1=FHG2  SIGF1=SDFHG2 D1=FHG2DEL SIGD1=SDFHG2DEL -
    F1(-)=FHG2(-)      F1(+)=FHG2(+) -
    SIGF1(-)=SDFHG2(-) SIGF1(+)=SDFHG2(+) -
    F2=FPTNCD25    SIGF2=SIGFPTNCD25 -
    D2=DELFPTNCD25 SIGD2=SIGDELFPTNCD25 -
    F2(-)=FPTNCD25(-)       F2(+)=FPTNCD25(+) -
    SIGF2(-)=SIGFPTNCD25(-) SIGF2(+)=SIGFPTNCD25(+) -
    F3=FIOD25      SIGF3=SIGFIOD25 -
    D3=DELFIOD25   SIGD3=SIGDELFIOD25 -
    F3(-)=FIOD25(-)       F3(+)=FIOD25(+) -
    SIGF3(-)=SIGFIOD25(-) SIGF3(+)=SIGFIOD25(+)
END
eof-mod

#
# Now use sftools to merge rnase and rnase_madmod mtz
# files (nb could also use cad to do this step).
#
# First delete the output file (if it exists)
#
if test -f $CCP4_SCR/rnase25_all.mtz; then
   echo 'Removing $CCP4_SCR/rnase25_all.mtz file ...'
   echo ' '
   rm -f $CCP4_SCR/rnase25_all.mtz
fi
echo 'SFTOOLS run to merge data into a single file...'
echo ' '
#
# Read in the native data from the original file
# and the F+/- data from the mtzmadmod file
# Then output to a third file
#
sftools <<eof
read $CEXAM/rnase/rnase25.mtz col FNAT SIGFNAT
read $CCP4_SCR/rnase25_madmod.mtz
write $CCP4_SCR/rnase25_all.mtz
exit
eof
#
exit
#