#! /bin/sh

if test ! -f $CCP4_SCR/toxd_aupatt.map; then
	echo '! run patterson first' 1>&2
	exit 1
fi

# Generate Patterson vectors from coordinates of Au sites.
# MAPIN is used to define extent and symmetry of Patterson.
# XYZOUT contains the vectors.

vectors mapin $CCP4_SCR/toxd_aupatt.map xyzout $CCP4_SCR/sites.pdb <<EOF
symmetry 19           ! space-group symmetry for atoms: NOT Patterson symmetry
! Au atom sites taken from sites.frc
ATOM   A    0.177  0.104 -0.114!  9.92
ATOM   B    0.218  0.138 -0.105!  4.88
END
EOF

# Now we compare these vectors with the Patterson map.

npo mapin $CCP4_SCR/toxd_aupatt.map xyzin $CCP4_SCR/sites.pdb plot patt.plt <<EOF
TITLE  Vectors for sites A & B
SYMM X,Y,Z
MAP SCALE 4
CONTRS 2000 TO 10000 BY 2000
SECTNS 0 40 4
INPUT BROOK
SOLID
RADII ATOMS ALL -0.5
COLOUR BLUE
PLOT
EOF

# You can view the plot file with xplot84driver
#