#!/bin/sh

set -e

# Analyse ADPs including all main chain atoms

anisoanl xyzin $CEXAM/data/1a2p.pdb tlsin $CEXAM/data/1a2p_1.tls \
         psout $CCP4_SCR/1a2ps_1.ps <<EOF
TITLE Analysis of ADPs of barnase
PLOT  ON
RIGIDBODY   ON
DUBINS 30 15
DURANGE 0.5
FITTLS  OFF
END
EOF

# Split into 3 groups, and fit TLS parameters

anisoanl xyzin $CEXAM/data/1a2p.pdb tlsin $CEXAM/data/1a2p_2.tls \
         xyzout $CCP4_SCR/1a2p_anisoanl.pdb \
         tlsout $CCP4_SCR/1a2p_anisoanl.tls \
         psout $CCP4_SCR/1a2ps_2.ps <<EOF
TITLE Fitting TLS to ADPs of barnase
PLOT  ON
RIGIDBODY  ON
DUBINS 30 15
DURANGE 0.5
FITTLS  ON
END
EOF

# Analyse TLS parameters from previous fitting procedure.

tlsanl xyzin $CEXAM/data/1a2p.pdb tlsin $CCP4_SCR/1a2p_anisoanl.tls \
       xyzout $CCP4_SCR/1a2p_tlsanl.pdb <<EOF
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 " *** anisoanl.exam *** " >> $CCP4_SCR/sample_results
echo " " >> $CCP4_SCR/sample_results
grep "[TLS]    " $CCP4_SCR/1a2p_anisoanl.tls >> $CCP4_SCR/sample_results