#!/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

# 
#   SCALEPACK2MTZ
#
#  h k l I+ SigI+ I- SigI-   were extracted from aucn.na4
#  (acentric data only), and put into scalepack format. 
#  This is simply to illustrate the procedure for getting 
#  scalepack data into CCP4. I don't really know if it
#  is a good example.
#
#  (You can use the same procedure whether or not you have 
#  anomalous data.)

scalepack2mtz hklin $CEXAM/data/aucn.sca \
              hklout $CCP4_SCR/junk1.mtz <<eof
name proj DMSO crys aucn data red_aucn
symm 91
end
eof

# convert Is to Fs and Ds.

truncate hklin $CCP4_SCR/junk1.mtz \
         hklout $CCP4_SCR/junk2.mtz <<eof
title DMSO red aucn2 data 
truncate yes
nresidue 745
labout  F=FP SIGF=SIGFP
eof

# get correct sort order and asymmetric unit

cad hklin1 $CCP4_SCR/junk2.mtz hklout $CCP4_SCR/aucn_trn.mtz <<eof
labi file 1 ALL
sort H K L
end
eof
#