#!/bin/sh
#

set -e

na4tomtz hklin $CEXAM/data/aucn.na4 hklout $CCP4_SCR/aucn

#
# first need to sort mtz file output from mosflm or rotaprep
#
sortmtz hklin $CCP4_SCR/aucn.mtz hklout $CCP4_SCR/aucn_sor.mtz <<EOF-sort
H K L M/ISYM BATCH I SIGI
EOF-sort
#
# Scala - calculating batch scale factors & merging
# Simple case - single scale and B factor for each batch
# see $CEXAM/unix/non-runnable/scala.exam for other examples
#
scala hklin $CCP4_SCR/aucn_sor.mtz \
      hklout   $CCP4_SCR/aucn_mrg.mtz \
      scales   $CCP4_SCR/aucn.scales \
      rogues   $CCP4_SCR/aucn.rogues \
      normplot $CCP4_SCR/aucn.norm \
      anomplot $CCP4_SCR/aucn.anom \
       << eof-scala
run 1 all
sdcorr  1.8 0.02
scales batch  bfactor on
## Alternative simple scaling models:
#  1) batch scales, smooth Bfactor (recommended for synchrotron data)
# scales batch brotaion spacing 5
#  2) smooth scaling (recommend for laboratory data or "dose-mode" collection)
# scales rotation spacing 5
##
anomalous on
eof-scala
#
#
truncate hklin $CCP4_SCR/aucn_mrg.mtz \
   hklout $CCP4_SCR/aucn_trn.mtz <<EOF-trunc
title DMSO red aucn2 Data - mosflm
nresidue 745
labout  F=FP SIGF=SIGFP
EOF-trunc
#