#!/bin/sh 

set -e
#
#  Generate Es from input Fs
#

#  Minimal example:

ecalc hklin $CEXAM/toxd/toxd.mtz hklout $CCP4_SCR/toxd_e.mtz << EOF
LABIN FP=FTOXD3  SIGFP=SIGFTOXD3
EOF

#  Generating Es from anomalous data

ecalc hklin $CEXAM/toxd/toxd.mtz hklout $CCP4_SCR/toxd_e_anom.mtz << EOF
LABIN DPH=ANAU20  SIGDPH=SIGANAU20
END
EOF

#  Example preparing input for Shake-and-Bake:

ecalc hklin $CEXAM/toxd/toxd.mtz hklout $CCP4_SCR/toxd_snb.hkl << EOF
LABIN FP=FTOXD3  SIGFP=SIGFTOXD3
SNB                     ! select output for SnB
REFLECTIONS 1500        ! will produce 1500 largest Es.
EOF

# Extract sample results for testing purposes - these can
# be compared with runs with different versions or on different
# platforms

echo " " >> $CCP4_SCR/sample_results
echo " *** ecalc.exam *** " >> $CCP4_SCR/sample_results
echo " " >> $CCP4_SCR/sample_results
mtzdmp $CCP4_SCR/toxd_e.mtz | grep "F  F_ecalc"  >> $CCP4_SCR/sample_results
mtzdmp $CCP4_SCR/toxd_e.mtz | grep "E  E"  >> $CCP4_SCR/sample_results
mtzdmp $CCP4_SCR/toxd_e.mtz | grep "Q  SIGE"  >> $CCP4_SCR/sample_results