#!/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

# Calculate phases from refined model for later comparison

sfall hklin $CEXAM/rnase/rnase25.mtz xyzin $CEXAM/rnase/rnase.pdb \
      hklout $CCP4_SCR/rnase_mod.mtz <<EOF
mode sfcalc xyzin hklin
labi FP=FPTNCD25 SIGFP=SIGFPTNCD25
labo allin
EOF

# Use sftools to calculate isomorphous difference

sftools <<EOF
read $CCP4_SCR/rnase_mod.mtz
calc D col DIFFPTNCD25 = col FPTNCD25 col FNAT -
calc Q col SIGDIFFPTNCD25 = col SIGFPTNCD25 2 ** col SIGFNAT 2 ** + 0.5 **
write $CCP4_SCR/rnase_sir.mtz
y
exit
EOF

oasis hklin $CCP4_SCR/rnase_sir.mtz hklout $CCP4_SCR/rnase_phase.mtz <<eof
LABIN FP=FNAT SIGFP=SIGFNAT DANO=DIFFPTNCD25 SIGDANO=SIGDIFFPTNCD25 PHIC=PHIC
TIT   SIR phasing using Pt derivative
CON   C  3720   N  976   O  1272   S  32 PT 20
KMI   0.10
CYC   1
POS
  PT  1  0.567   0.829   0.018    0.416   30.0
  PT  2  0.842   0.945   0.467    0.335   30.0
  PT  3  0.103   0.940   0.194    0.310   30.0
  PT  4  0.190   0.006   0.744    0.282   30.0
  PT  5  0.047   0.852   0.277    0.179   30.0
SIR
eof

dm hklin $CCP4_SCR/rnase_phase.mtz hklout $CCP4_SCR/rnase_dm.mtz <<EOF
SOLC 0.464
MODE SOLV HIST MULT
NCYCLE AUTO
LABIN FP=FP SIGFP=SIGFP PHIO=PHIB FOMO=FOM
EOF