#!/bin/sh

set -e

if false; then              # unused example, but should work
mlphare HKLIN $CEXAM/toxd/toxd.mtz \
       HKLOUT $CCP4_SCR/toxd_phase_mir.mtz   \
 << eof-phare
TITLE 9 refining cycles + 1 phasing cycle
RESO 15.0 2.7
SCALE SIGFP 1.0
CYCLE 10
THRES 2.5 0.5
ANGLE 10
PRINT AVE AVF
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 -
      DPH1=ANAU20 SIGDPH1=SIGANAU20 -
      FPH1=FAU20 SIGFPH1=SIGFAU20 -
      FPH2=FMM11 SIGFPH2=SIGFMM11 -
      FPH3=FI100 SIGFPH3=SIGFI100 
LABOUT ALLIN
FHOUT DERIV 1 2 3
 DERIV AU20
 DCYCLE PHASE ALL REFCYC ALL KBOV ALL
 RESO 10.0 2.7
 ISOE     1575.10 1685.89 1100.50  959.22 1019.41 1069.37  938.56  708.38
 ANOE       95.00  338.73  348.88  326.07  288.25  273.30  296.62  242.99
 ATOM   AU    0.177  0.104 -0.114  9.917  4.870 BFAC   25.000
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL
 ATOM   AU    0.218  0.138 -0.105  4.877  3.884 BFAC   25.000
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL

 DERIV MM11
 DCYCLE PHASE ALL REFCYC ALL KBOV ALL
 RESO 15.0 2.7
 ISOE     1317.60  982.20  979.32  949.91 1171.85 1305.56 1062.66 1072.83
 ATOM   HG    0.180  0.294  0.089 13.413 BFAC   25.000
 ATREF X ALL Y ALL Z ALL OCC ALL

 DERIV I100
 DCYCLE PHASE ALL REFCYC ALL KBOV ALL
 RESO 15.0 2.8
 ISOE      771.46  643.88  744.48  820.23 1193.73 1477.05 1100.56  977.51
 ATOM   I     0.491  0.370  0.487  8.400 BFAC   25.000
 ATREF X ALL Y ALL Z ALL OCC ALL
END
eof-phare

fi

#
# Another example - Not FHOUT, HLOUT instead.
#

mlphare HKLIN $CEXAM/toxd/toxd.mtz \
       HKLOUT $CCP4_SCR/toxd_phase_mir.mtz    \
       NEWPARM $CCP4_SCR/new.sh  << eof-phare
TITLE 9 refining cycles + 1 phasing cycle
RESO 15.0 2.7
SCALE SIGFP 1.0
CYCLE 10
THRES 2.5 0.5
SCRIPT
ANGLE 10
PRINT AVE AVF
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 -
      FPH1=FAU20 SIGFPH1=SIGFAU20
LABOUT ALLIN PHIB=PHI_mir FOM=W_mir
HLOUT
 DERIV AU20
 DCYCLE PHASE ALL REFCYC ALL KBOV ALL
 RESO 10.0 2.7
 ISOE     1575.10 1685.89 1100.50  959.22 1019.41 1069.37  938.56  708.38
 ANOE       95.00  338.73  348.88  326.07  288.25  273.30  296.62  242.99
 ATOM   AU    0.177  0.104 -0.114  9.917  4.870 BFAC   25.000
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL
 ATOM   AU    0.218  0.138 -0.105  4.877  3.884 BFAC   25.000
 ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL
end
eof-phare
#