#!/bin/csh -f
# awa970502 version 1.1
# examples taken from the origional documentation

#
# Calculate difference patterson Example
#

#  Section along all 3 axes to make it easy to contour Harker sections.
#  Do all maps over whole asymmetric unit to be sure each section
#  is on the same scale.
#   X sections
#
fft HKLIN $CEXAM/toxd/toxd MAPOUT $CCP4_SCR/toxd_aupatt_x <<END
PATTERSON
AXIS Y Z X
resolution 100 2.5
EXCLUDE SIG1 4 SIG2 4 DIFF 2800
fftspacegroup 47   ! Orignal space group + no trans + center of sym
title  2.5A AU - NAT patterson - excluding 4 sig , and Diso > 180.
grid 88 144 80
xyzlim 0 44 0 72 0 40
LABIN F1=FAU20 SIG1=SIGFAU20 F2=FTOXD3  SIG2=SIGFTOXD3
END
#   Y sections
#
fft HKLIN $CEXAM/toxd/toxd MAPOUT $CCP4_SCR/toxd_aupatt_y <<END
PATTERSON
AXIS Z X Y
resolution 100 2.5
EXCLUDE SIG1 4 SIG2 4 DIFF 2800
fftspacegroup 47   ! Orignal space group + no trans + center of sym
title  2.5A AU - NAT patterson - excluding 4 sig , and Diso > 180.
grid 88 144 80
xyzlim 0 44 0 72 0 40
LABIN F1=FAU20 SIG1=SIGFAU20 F2=FTOXD3  SIG2=SIGFTOXD3
END
#   Z sections
#
fft HKLIN $CEXAM/toxd/toxd MAPOUT $CCP4_SCR/toxd_aupatt_z << END
PATT
AXIS X Y Z 
resol 100 2.5
EXCLUD SIG1 4 SIG2 4 DIFF 2800
fftspacegroup 47   ! Orignal space group + no trans + center of sym
titl  2.5A AU - NAT patterson - excluding 4 sig , and Diso > 2800.
grid 88 144 80
xyzlim 0 44 0 72 0 40
LABI F1=FAU20 SIG1=SIGFAU20 F2=FTOXD3  SIG2=SIGFTOXD3
END

# 
# Calculate anomalous difference patterson Example
#

#   X sections
#
fft HKLIN $CEXAM/toxd/toxd MAPOUT $CCP4_SCR/toxd_auanopatt_x <<END
PATT
AXIS Y Z X
resol 100 2.5
SCALE F2 0.00001   !  Here simply to allow SIG2 rejection
EXCLUD  SIG2 4 DIFF 300
fftspacegroup 47   ! Orignal space group + no trans + center of sym
titl  2.5A AU Ano patterson - excluding FAU20 < 4 sig , and Dano > 300.
grid 88 144 80
xyzlim 0 44 0 72 0 40
LABI F1=ANAU20 SIG1=SIGANAU20 F2=FAU20 SIG2=SIGFAU20
END


# 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 " *** fft.exam *** " >> $CCP4_SCR/sample_results
echo " " >> $CCP4_SCR/sample_results
mapdump mapin $CCP4_SCR/toxd_auanopatt_x.map <<EOF >! $CCP4_SCR/junk
EOF

grep "Mean density" $CCP4_SCR/junk >> $CCP4_SCR/sample_results
grep "Rms deviation from mean density" $CCP4_SCR/junk >> $CCP4_SCR/sample_results

rm -f $CCP4_SCR/junk