#!/bin/sh

set -e

if test ! -x ${CBIN}/refmac5; then
  echo '! refmac5 not found in $CBIN'
  exit 0
fi

if test ! -f $CCP4_SCR/rnase_out.tls; then
  echo "! run the refmac5_tls.exam procedure first" 1>&2
  exit 1
fi

# Analyse TLS parameters from previous fitting procedure.

tlsanl xyzin $CCP4_SCR/rnase_out.pdb tlsin $CCP4_SCR/rnase_out.tls \
       xyzout $CCP4_SCR/rnase_tlsanl.pdb <<EOF
bresid
END
EOF

# Extract sample results for testing purposes - these can
# be compared with runs with different versions or on different
# platforms

echo " " >> $CCP4_SCR/sample_results
echo " *** tlsanl.exam *** " >> $CCP4_SCR/sample_results
echo " " >> $CCP4_SCR/sample_results
grep "A   1 " $CCP4_SCR/rnase_tlsanl.pdb >> $CCP4_SCR/sample_results