#! /bin/sh

set -e

if test ! -f $CCP4_SCR/toxd_phase_mir.mtz; then
  echo '! Run mlphare.exam first' 1>&2
  exit 1
fi

# calculate Fc
sfall xyzin $CEXAM/toxd/toxd.pdb hklin $CCP4_SCR/toxd_phase_mir \
      hklout $CCP4_SCR/3fo2fc_tox << eof-sfall
title Fc and PHIc calculation from native.brk
mode sfcalc hklin xyzin
labin FP=FTOXD3 SIGFP=SIGFTOXD3
labout FC=TOXFC PHIC=TOXPHIC
eof-sfall

# scale Fo, Fc
rstats hklin $CCP4_SCR/3fo2fc_tox hklout $CCP4_SCR/tox_fofc-rs << eof-rstats
labin FP=FTOXD3 SIGFP=SIGFTOXD3 FC=TOXFC PHIC=TOXPHIC
title FcNAT to FoNAT scaled
resolution 10.0 2.7
eof-rstats

rm $CCP4_SCR/3fo2fc_tox.mtz

# make the map
fft hklin $CCP4_SCR/tox_fofc-rs mapout $CCP4_SCR/3fo2fc << eof-fft
labin F1=FTOXD3 SIG1=SIGFTOXD3 F2=TOXFC PHI=TOXPHIC
resolution 2.5
title 3Fo-2Fc map
scale F1 3
scale F2 2
eof-fft

rm $CCP4_SCR/tox_fofc-rs.mtz

# find the peaks
peakmax mapin $CCP4_SCR/3fo2fc PEAKS $CCP4_SCR/3fo2fc.peaks << eof-peakmax
output peaks
eof-peakmax
#