#!/bin/sh

set -e

# Simple example using data from the tutorial
# Atom coordinates are taken from nat_sul_ref.ha
# This also works with other wavelengths, but the
# peak gives the clearest solution (most positive C)

abs HKLIN $CEXAM/tutorial/data/gere_peak.mtz  << eof | tee $CCP4_SCR/abs_check.log
TITLE check hand of Se substructure
LABIN F=F_peak SIGF=SIGF_peak DANO=DANO_peak SIGDANO=SIGDANO_peak
RESO 4.0
ATOM   0.257  0.000  0.245 
ATOM   0.206  0.392  0.859
ATOM   0.430  0.182  0.881
ATOM   0.469  0.244  0.245 
ATOM   0.184  0.069  0.530
ATOM   0.324  0.401  0.610
ATOM   0.282  0.232  0.921 
ATOM   0.080  0.146  0.986
ATOM   0.071  0.222  0.808
ATOM   0.335  0.157  0.317
ATOM   0.497  0.177  0.416   
ATOM   0.141  0.165  0.219
eof

if test -z "`grep "\*correct" $CCP4_SCR/abs_check.log`"; then 
  echo '! abs has given incorrect configuration' 1>&2
  exit 1
fi