#
#     Copyright (C) 1999-2004  Liz Potterton, Peter Briggs
#
#     This code is distributed under the terms and conditions of the
#     CCP4 Program Suite Licence Agreement as a CCP4 Library.
#     A copy of the CCP4 licence can be obtained by writing to the
#     CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
#
#CCP4i_cvs_Id $Id$
#===========================================================================
#
# rantan.script
#
#===========================================================================


#---------------------------------------------------------------Run RANTAN

# Rantan script expects the root name of the output labels and will build
# labout statement from them
  set LABOUT ""
  for { set N 1 } { $N <= $NOUT } { incr N } {
    append LABOUT "PHI$N WT$N "
    set PHI$N "[subst $LABOUT_PHI]$N"
    set WT$N "[subst $LABOUT_W]$N"
  }

  CreateComScript rantan rantan_script

  set status [Execute "[BinPath rantan] HKLIN \"$HKLIN\" HKLOUT \"$HKLOUT\""  \
                   $rantan_script program_status report ]

#--------------------------------------------------------Run FFT & Peakmax

  if { $RANTAN_PEAKSEARCH } {

  set LABIN "F1 SIG1 PHI W"
  set F1 $EVAL
  set SIG1 $SIGEVAL
  set IFFRACOUT 1

  set MAPTMP [GetTmpFileName -ext _map]
  set IFASU 1

  for { set N 1 } { $N <= $NOUT } { incr N } { 

    set MAPOUT "[SetOutputFileRoot -tmp]_$N.map"
    set XYZOUT "[SetOutputFileRoot]_$N.pdb"
    set XYZFRC "[SetOutputFileRoot]_$N.ha"

    set PHI [subst $LABOUT_PHI]$N
    set W [subst $LABOUT_W]$N


    CreateComScript fft runfft_script

    set status [Execute "[BinPath fft] HKLIN \"$HKLOUT\" MAPOUT \"$MAPTMP\""  \
            $runfft_script program_status report ]


# Run mapmask to be sure we just search the asymmetric unit

  CreateComScript mapmask mapmask_script

  set status [Execute "[BinPath mapmask] MAPIN \"$MAPTMP\" MAPOUT \"$MAPOUT\""  \
                $mapmask_script program_status report ]

  DeleteFile $MAPTMP

# Do the peak search

    CreateComScript peakmax peakmax_script

    set status [Execute "[BinPath peakmax] MAPIN \"$MAPOUT\" XYZOUT \"$XYZOUT\" XYZFRC \"$XYZFRC\""  \
            $peakmax_script program_status report ]

    set runfft_script ""
    set mapmask_script ""
    set peakmax_script ""

    AddOutputFile $MAPOUT TEMPORARY $XYZOUT PROJECT $XYZFRC PROJECT

  }

  }