#!/bin/sh

set -e

# 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

# Run OASIS to get phases from Pt anomalous data

oasis hklin $CCP4_SCR/rnase_mod.mtz hklout $CCP4_SCR/rnase_phase.mtz <<eof
TITLE OAS phasing using Pt derivative
CON C  3720   N  976   O  1272   S  32 PT 20
HCO PT 20
FIT
LCE 20
KMI 0.10
CYC 1
OAS
PHI
ANO PT 6.9325
POS PT     0.567   0.829   0.018     1       0.416
    PT     0.842   0.945   0.467     2       0.335
    PT     0.103   0.940   0.194     3       0.310
    PT     0.190   0.006   0.744     4       0.282
    PT     0.047   0.852   0.277     5       0.179
LABIN F1=FPTNCD25 SIGF1=SIGFPTNCD25 F2=DELFPTNCD25 SIGF2=SIGDELFPTNCD25 TPHI=PHIC
LABOUT F1=FP SIGF1=SIGFP PHI=PHIdp W=Wdp
END
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=PHIdp FOMO=Wdp
EOF