#!/bin/sh

set -e

#
# Kraut scaling of derivative data. Needed for vector refinement (VECREF)
#
fhscal \
hklin $CEXAM/toxd/toxd.mtz \
hklout $CCP4_SCR/toxd_fhsc.mtz <<END-fhscal 
TITLE scale Au derivative by Kraut method
BIAS 1 ! iff we trust the standard deviations
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 FPH=FAU20 SIGFPH=SIGFAU20 -
  DPH=ANAU20 SIGDPH=SIGANAU20
END
END-fhscal
#
# to analyse the derivative run scaleit with the analyse option
#
scaleit \
HKLIN $CCP4_SCR/toxd_fhsc.mtz    \
<< END-scaleit
TITLE analyse scaling done by fhscal 
reso 20 2.3     
analyse 
labin FP=FTOXD3 SIGFP=SIGFTOXD3 FPH1=FAU20 SIGFPH1=SIGFAU20 -
  DPH1=ANAU20 SIGDPH1=SIGANAU20 
end
END-scaleit
#
# Repeat with AUTO keyword as a test
#
fhscal \
hklin $CEXAM/toxd/toxd.mtz \
hklout $CCP4_SCR/toxd_fhsc_auto.mtz <<END-fhscal 
TITLE scale Au derivative by Kraut method
BIAS 1 ! iff we trust the standard deviations
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 FPH=FAU20 
AUTO
END
END-fhscal

echo "\n Diffing output files.... \n"

mtzdmp $CCP4_SCR/toxd_fhsc.mtz > $CCP4_SCR/toxd_fhsc.dmp
mtzdmp $CCP4_SCR/toxd_fhsc_auto.mtz > $CCP4_SCR/toxd_fhsc_auto.dmp

if diff $CCP4_SCR/toxd_fhsc.dmp $CCP4_SCR/toxd_fhsc_auto.dmp; then
  echo 
fi