#!/bin/sh 
# chef-complete.exam
# 
# A complete run-all script which will follow on from scala-complete.exam
# and run chef and doser on the resulting unmerged data file. This will
# not tell us a great deal, but it is a better example than the old 
# one...
# 

set -e

# first check that the input reflection file exists

if test ! -f ${CCP4_SCR}/sc-exam-scale-unmerged.mtz; then
  echo '! run scala-complete.exam procedure first'
  exit 1
fi

# then run doser with this - doses come from a xia2 run with this data
# set (from doser.in)

doser \
hklin ${CCP4_SCR}/sc-exam-scale-unmerged.mtz \
hklout ${CCP4_SCR}/sc-exam-scale-doser.mtz << EOF-doser
 batch 1 dose 15.000000 time 1157028766.000000
batch 2 dose 45.000000 time 1157028811.000000
batch 3 dose 75.000000 time 1157028854.000000
batch 4 dose 105.000000 time 1157028899.000000
batch 5 dose 135.000000 time 1157028943.000000
batch 6 dose 165.000000 time 1157028987.000000
batch 7 dose 195.000000 time 1157029030.000000
batch 8 dose 225.000000 time 1157029074.000000
batch 9 dose 255.000000 time 1157029117.000000
batch 10 dose 285.000000 time 1157029161.000000
batch 11 dose 315.000000 time 1157029205.000000
batch 12 dose 345.000000 time 1157029249.000000
batch 13 dose 375.000000 time 1157029293.000000
batch 14 dose 405.000000 time 1157029337.000000
batch 15 dose 435.000000 time 1157029381.000000
batch 16 dose 465.000000 time 1157029424.000000
batch 17 dose 495.000000 time 1157029467.000000
batch 18 dose 525.000000 time 1157029510.000000
batch 19 dose 555.000000 time 1157029553.000000
batch 20 dose 585.000000 time 1157029597.000000
batch 21 dose 615.000000 time 1157029640.000000
batch 22 dose 645.000000 time 1157029683.000000
batch 23 dose 675.000000 time 1157029727.000000
batch 24 dose 705.000000 time 1157029771.000000
batch 25 dose 735.000000 time 1157029815.000000
batch 26 dose 765.000000 time 1157029859.000000
batch 27 dose 795.000000 time 1157029904.000000
batch 28 dose 825.000000 time 1157029947.000000
batch 29 dose 855.000000 time 1157029990.000000
batch 30 dose 885.000000 time 1157030035.000000
batch 31 dose 915.000000 time 1157030079.000000
batch 32 dose 945.000000 time 1157030123.000000
batch 33 dose 975.000000 time 1157030167.000000
batch 34 dose 1005.000000 time 1157030211.000000
batch 35 dose 1035.000000 time 1157030255.000000
batch 36 dose 1065.000000 time 1157030299.000000
batch 37 dose 1095.000000 time 1157030342.000000
batch 38 dose 1125.000000 time 1157030385.000000
batch 39 dose 1155.000000 time 1157030430.000000
batch 40 dose 1185.000000 time 1157030474.000000
batch 41 dose 1215.000000 time 1157030517.000000
batch 42 dose 1245.000000 time 1157030561.000000
batch 43 dose 1275.000000 time 1157030605.000000
batch 44 dose 1305.000000 time 1157030649.000000
batch 45 dose 1335.000000 time 1157030693.000000
EOF-doser

chef hklin1 ${CCP4_SCR}/sc-exam-scale-doser.mtz << EOF-chef
labin BASE = DOSE
print comp rdcu
range width 60 max 1500
end
EOF-chef