#!/bin/sh -e

# Test of differencing utilities: mtzdiff, mapdiff, pdbdiff

# PDBDIFF
#=========================================
# First make a new pdb file with different
# coordinates
pdbset XYZIN $CEXAM/toxd/toxd.pdb \
       XYZOUT $CCP4_SCR/toxd_noise.pdb <<EOF
noise
EOF
# Examine the differences
pdbdiff $CEXAM/toxd/toxd.pdb $CCP4_SCR/toxd_noise.pdb

# MTZDIFF
#=========================================
# Get structure factors from original coordinates
sfall XYZIN $CEXAM/toxd/toxd.pdb \
      HKLIN $CEXAM/toxd/toxd.mtz \
      HKLOUT $CCP4_SCR/toxd_orig.mtz <<EOF
mode sfcalc xyzin hklin
labin FP=FTOXD3 SIGFP=SIGFTOXD3
labout FC=FC PHIC=PHIC
end
EOF
# Get structure factors from new coordinates
sfall XYZIN $CCP4_SCR/toxd_noise.pdb \
      HKLIN $CEXAM/toxd/toxd.mtz \
      HKLOUT $CCP4_SCR/toxd_noise.mtz <<EOF
mode sfcalc xyzin hklin
labin FP=FTOXD3 SIGFP=SIGFTOXD3
labout FC=FC PHIC=PHIC
end
EOF
# Examine the differences
mtzdiff $CCP4_SCR/toxd_orig.mtz $CCP4_SCR/toxd_noise.mtz

# MAPDIFF
#=========================================
# Make a map from original coordinates
sfall XYZIN $CEXAM/toxd/toxd.pdb \
      MAPOUT $CCP4_SCR/toxd_orig.map <<EOF
mode atmmap
symmetry 19
end
EOF
# Make a map from the new coordinates
sfall XYZIN $CCP4_SCR/toxd_noise.pdb \
      MAPOUT $CCP4_SCR/toxd_noise.map <<EOF
mode atmmap
symmetry 19
end
EOF
# Examine the differences
mapdiff $CCP4_SCR/toxd_orig.map $CCP4_SCR/toxd_noise.map
#