#!/bin/sh
#
#  Example of calculating and interpreting Patterson 
#  uses Au derivative of Green Mamba Dendrotoxin.
#  Single site is determined from Patterson and then is refined
#  in procedure mir_steps.
#  The Patterson is calculated using data scaled by Fhscal as this
#  gives a better solution in this case.
#
#  Updated to use RSPS v4.2 on 20-01-2000.
#
set -e
#
if test ! -f $CCP4_SCR/toxd_fhsc.mtz; then
  echo '! run fhscal.exam first' 1>&2
  exit 1
fi
#
fft \
   HKLIN  $CCP4_SCR/toxd_fhsc.mtz \
   MAPOUT  $CCP4_SCR/toxd_aupatt.map \
   << END
PATT
resol 100 2.5
! LIST 100 ! uncomment this to get input FFT terms (fftkw.abcoeffs)
EXCLUD SIG1 3 SIG2 3 DIFF 3700
titl  2.5 A AU - NAT patterson - excluding 4 sig , and Diso > 3700
grid 128 64 40 
rholim 1000
xyzlim 0 64 0 32 0 20
binmapout
LABI F1=FAU20 SIG1=SIGFAU20 F2=FTOXD3  SIG2=SIGFTOXD3
end
END
#
#
#  RSPS may be run interactively by typing rsps or from a script as in
#  this example
#
#=====================================================================
#
# example script
#
#!/bin/sh
rsps << eof-rsps
#
# read spacegroup, file names and cell parameters
#
spacegroup 19                        ! must be before file names
# reset origin peak to zero
patfile $CCP4_SCR/toxd_aupatt.map type CCP4 reset origin 10.0 0   
scorfile $CCP4_SCR/rsps.map                     
pick patterson
#
# Harker scan of asymmetric unit
# Allow one low peak
#
vectorset single atoms ; low 0 ; reject 1.0 ; scan au
pick scoremap 50
write positions $CCP4_SCR/rsps_harker.pdb
vlist site 1 10
#
eof-rsps
#
#=============================================================