#!/bin/sh
# acorn.exam
# 
# bug # 3279 - no acorn run-all example
#

set -e

HARVESTHOME=$CCP4_SCR
export HARVESTHOME

# check that the input files - ${CEXAM}/data/deuterolysin_fe.pdb and 
# deuterolysin_sad.mtz - exist

if test ! -f ${CEXAM}/data/deuterolysin.mtz ; then
  echo "example reflection data missing"
  exit 1
fi

if test ! -f ${CEXAM}/data/deuterolysin_zn.pdb ; then
  echo "example site data missing"
  exit 1
fi

# first run ecalc

ecalc \
hklin ${CEXAM}/data/deuterolysin.mtz \
hklout ${CCP4_SCR}/deuterolysin_e.mtz << eof
labin FP=F SIGFP=SIGF
eof

# then acorn

acorn \
hklin ${CCP4_SCR}/deuterolysin_e.mtz \
xyzin ${CEXAM}/data/deuterolysin_zn.pdb \
hklout ${CCP4_SCR}/deuterolysin_a.mtz << eof
labin E=E FP=F SIGFP=SIGF
posi 1
cutd 5.0
end
eof