#!/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

# Phasing the rnase using Pt sites only.
# See Sevcik, Dodson and Dodson, Acta Cryst. B47 240 (1991)

mlphare HKLIN $CEXAM/rnase/rnase25.mtz \
       HKLOUT $CCP4_SCR/rnase_phase_mir.mtz << eof-phare
TITLE 9 refining cycles + 1 phasing cycle
CYCLE 10
PRINT AVE AVF
ANGLE 10
LABIN FP=FNAT SIGFP=SIGFNAT -
      DPH1=DELFPTNCD25 SIGDPH1=SIGDELFPTNCD25 -
      FPH1=FPTNCD25 SIGFPH1=SIGFPTNCD25
LABOUT ALLIN PHIB=PHI_mir FOM=W_mir
HLOUT
 DERIV     Platinum
 DCYCLE PHASE ALL REFCYC ALL KBOV ALL
 RESO      50.00      2.50
 SCALE    FPH1    0.9918   -1.9057
 ISOE       90.55   51.57   44.90   56.63   56.38   62.94   51.73   42.91
 RESO ANO       50.00    2.50
 ANOE       22.23   20.22   18.24   19.27   19.32   17.06   16.87   17.40
 ATOM1   PT    0.566  0.828  0.018  0.756  0.003 BFAC   37.340
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
 ATOM2   PT    0.842  0.944  0.469  0.592 -0.020 BFAC   27.197
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
 ATOM3   PT    0.103  0.941  0.189  0.358 -0.036 BFAC   18.868
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
 ATOM4   PT    0.190  0.005  0.742  0.557  0.017 BFAC   29.563
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
 ATOM5   PT    0.047  0.848  0.273  0.299 -0.047 BFAC   28.522
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
end
eof-phare
#