#!/bin/sh

set -e 

if test ! -f $CCP4_SCR/toxd_sf.mtz; then
  echo '! run sf_calc first' 1>&2
  exit 1
fi

# Changing the symmetry of a mtz file

mtzutils hklin1 $CEXAM/toxd/toxd.mtz  \
hklout $CCP4_SCR/junk.mtz <<end
onefile      ! Compulsory if INCLUDE is used & there is only one file
include all
symm 96
end

######### 2nd Example #############

mtzutils hklin1 $CEXAM/toxd/toxd.mtz  \
hklin2 $CCP4_SCR/toxd_sf.mtz  \
hklout $CCP4_SCR/junk.mtz << eof
SYMMETRY P212121
HISTORY  testing 
# Totally wrong cell - Live for the excitement!
CELL 86.16 111.93 71.71 90.0 90.0 90.0
HEADER ALL
# Change column names
COLUMNS 1 FTOXD3=TOM SIGFTOXD3=HARRY FreeR_flag=DICK
COLUMNS 2 AC_sf=FRED
# Exclude columns
EXCLUDE 1 ANAU20
EXCLUDE 1 SIGFI100
RUN
eof
#