#!/bin/sh
#
# Example of running Vecref - NB scaling should be done with 
# Fhscal first and vf000 term output by Fhscal should be used
# in Patterson calculation.
#
# Use Fhscal to scale native and derivative data
#
fhscal \
hklin $CEXAM/toxd/toxd.mtz \
hklout $CCP4_SCR/toxd_fhsc.mtz <<eof-fhscal
TITLE scale Au derivative by Kraut method
! SHELLS 20 ! default
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 FPH=FAU20 SIGFPH=SIGFAU20 
END
eof-fhscal
#
#  Calculate Patterson
#
fft \
   HKLIN  $CCP4_SCR/toxd_fhsc.mtz \
   MAPOUT  $CCP4_SCR/toxd_aupatt.map \
   <<eof-fft
PATT
resol 100 2.5
! LIST 100 ! uncomment this to get input FFT terms (fftkw.abcoeffs)
EXCLUD SIG1 4 SIG2 4 DIFF 3700
titl  2.5A AU - NAT patterson - excluding 4 sig , and Diso > 3700
grid 128 64 40
xyzlim 0 64 0 32 0 20
vf000 38165 0  ! set to value given in Fhscal
bias 1         ! 
binmapout
LABI F1=FAU20 SIG1=SIGFAU20 F2=FTOXD3  SIG2=SIGFTOXD3
end
eof-fft
#
# Use vecref to refine sites determined using RSPS (see rsps.exam)
#
vecref \
  MAPIN $CCP4_SCR/toxd_aupatt.map \
  ATOUT $CCP4_SCR/toxd_vecref.data \
  << eof-vecref
TITL TEST VECREF 2.5A
RESO 2.5 20
SPAC P212121
CYCL 3 3 5
ATOM AU 1  1    .1758  0.1016 -.1000     20
eof-vecref