#!/bin/sh
#
set -e

#
#  SCALEIT:  derivative to native scaling
#
#  In this example, we estimate and refine a scale and 
#  isotropic temperature factor for each derivative. These
#  are then applied to the derivative data output to HKLOUT.

#  Here we scale all three sets of derivative data included
#  in toxd.mtz. If instead only one derivative is specified,
#  then a Normal Probability Analysis for both centric and
#  acentric data is performed in addition to the usual analysis.
#

scaleit \
HKLIN $CEXAM/toxd/toxd.mtz    \
HKLOUT $CCP4_SCR/toxd_sc.mtz    \
<< END-scaleit
TITLE FPHs scaled to FP
reso 10 2.3      # Usually better to exclude lowest resolution data
WEIGHT           # Sigmas seem to be reliable, so use for weighting
refine isotropic
#Exclude FP data if: FP < 5*SIGFP & if FMAX > 1000000
EXCLUDE FP SIG 5 FMAX 10000000
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 -
  FPH1=FAU20 SIGFPH1=SIGFAU20 -  
  FPH2=FI100 SIGFPH2=SIGFI100 -
  FPH3=FMM11 SIGFPH3=SIGFMM11 -
  DPH1=ANAU20 SIGDPH1=SIGANAU20
CONV ABS 0.0001 TOLR  0.000000001 NCYC 4
END
END-scaleit

exit 0
#