#!/bin/sh 
#
#  Simple example to show functionality.
#  Real life examples welcomed!   
#  mdw 9/11/95
#

set -e

geomcalc \
XYZIN $CEXAM/toxd/toxd.pdb   \
XYZOUT $CCP4_SCR/out.pdb   \
<< 'END-geomcalc'
# Extract geometrical information
ATOM A|45:CA
DISTANCE 45:CA 45:C
ANGLE 45:N 45:CA 45:C
TORSION 45:N 45:CA 45:C 46:N
# Define planes of peptide bond
PLANE 1 45:C 45:O 46:N
PLANE 2 44:C 44:O 45:N
# Set current plane
CURRENT 1
FROMPLANE 45:C
FROMPLANE 44:C
# Write to XYZOUT
WRITE
END-geomcalc
#