#!/bin/sh
#

set -e

# bug # 3192 - run-all examples produce harvest files - well to counteract
# this here set HARVESTHOME to somewhere in $CCP4_SCR

HARVESTHOME=$CCP4_SCR
export HARVESTHOME

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

#
# aimless - 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
#
aimless hklin $CCP4_SCR/aucn.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 \
      rogueplot $CCP4_SCR/aucn.rogueplot \
      correlplot $CCP4_SCR/aucn.correlplot \
       << eof-scala
run 1 all
sdcorr  1.8 0.02
scales batch  bfactor on
refine parallel
## 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
#
#
ctruncate -stdin << eof
hklin $CCP4_SCR/aucn_mrg.mtz
hklout $CCP4_SCR/aucn_ctr.mtz
colin /*/*/[IMEAN,SIGIMEAN]
nres 745
eof