#!/bin/sh

set -e

# A complicated sortmtz example to test dataset handling.
# WARNING: this does not represent a real-life program sequence!
# There is a simpler example of sortmtz in scala.exam

na4tomtz hklin $CEXAM/data/aucn.na4 hklout $CCP4_SCR/aucn.mtz

# Create 3 files with different datasets. The datasets have
# different cell dimensions as well as different wavelengths and 
# so represent different crystals.
rebatch HKLIN $CCP4_SCR/aucn.mtz HKLOUT $CCP4_SCR/aucn_1.mtz <<EOF
batch add 1000
batch pname DMSO xname red_aucn_1 dname SRS_9_6
cell 88.1100   88.1100  229.2200   90.0000   90.0000   90.0000
wave 0.91
EOF

rebatch HKLIN $CCP4_SCR/aucn.mtz HKLOUT $CCP4_SCR/aucn_2.mtz <<EOF
batch add 2000
batch pname DMSO xname red_aucn_2 dname SRS_9_6
cell 88.2100   88.2100  229.2200   90.0000   90.0000   90.0000
wave 0.92
EOF

rebatch HKLIN $CCP4_SCR/aucn.mtz HKLOUT $CCP4_SCR/aucn_3.mtz <<EOF
batch add 3000
batch pname DMSO xname red_aucn_3 dname SRS_9_6
cell 88.3100   88.3100  229.2200   90.0000   90.0000   90.0000
wave 0.93
EOF

# Now sort and merge the 3 files.
sortmtz HKLOUT $CCP4_SCR/aucn_sortmtz.mtz <<EOF
H K L M/ISYM BATCH 
$CCP4_SCR/aucn_1.mtz
$CCP4_SCR/aucn_2.mtz
$CCP4_SCR/aucn_3.mtz
EOF

# Check the output. Note that the batch headers were not changed by
# the rebatch runs, but the main header should be correct.
mtzdump HKLIN $CCP4_SCR/aucn_sortmtz.mtz<<EOF
BATCH
EOF