#!/bin/sh
# detwin.exam
# 
# An example script to run detwin with some twinned data (from JCSG crystal
# 13089 / deposited structure 1vr7) low resolution pass scaled with Scala.
# 

set -e

HARVESTHOME=$CCP4_SCR
export HARVESTHOME

if test ! -f ${CEXAM}/data/1vr7_lr_i.mtz ; then
  echo "input reflection file not found: ${CEXAM}/data/1vr7_lr_i.mtz"
  exit 1
fi

detwin \
hklin ${CEXAM}/data/1vr7_lr_i.mtz \
hklout ${CCP4_SCR}/1vr7_lr_dt.mtz << eof
labin IMEAN=IMEAN SIGIMEAN=SIGIMEAN
sym h,-h-k,-l
twin 0.283
eof

truncate \
hklin ${CCP4_SCR}/1vr7_lr_dt.mtz \
hklout ${CCP4_SCR}/1vr7_lr_trunc.mtz << eof
labin IMEAN=IMEAN_detw SIGIMEAN=SIGIMEAN_detw
nresidue 353
eof