#
#     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 $Id$
#======================================================================
#
# scaleit script
#
#======================================================================

  global scaleit_anal
  if $TABULATE_ANALYSIS { 
# Source the file with utility procedures for analyis
    source [SearchPath TOP utils phasing_utils.tcl ]
# Define a global array to hold data extracted from log files
# and put names of MTZ columns in the  array
    for { set n 1 } { $n <= $N_DERIVS } { incr n } {
      set scaleit_anal(data,$n) "$FPH($n) $DPH($n) $FPHp($n) $FPHm($n)"
    }
    set scaleit_anal(hklin) $HKLIN
    set scaleit_anal(FP) $FP
  }

  set tmp_log_file [GetTmpFileName -ext log]
set LABIN_FP "FP SIGFP"
set LABIN_FPH "FPH SIGFPH"
set LABIN_DPH "DPH SIGDPH"

# -------------------------------------------------------------Run Fhscal
  if [regexp FHSCAL $SCALE_MODE ] {

  CreateComScript fhscal fhscal_script

  set cmd "[BinPath fhscal] HKLIN \"$HKLIN\" HKLOUT \"$HKLOUT\""
  set status [ Execute $cmd $fhscal_script program_status  report ]

# if go on to run scaleit then want ANALYSIS mode
  if [regexp ANAL $SCALE_MODE] { set SCALE_MODE ANALYSIS }
  set HKLIN $HKLOUT

  }

#-------------------------------------------------------------Run Scaleit
# for the $SCALE_MODE == FHSCALANAL  option scaleit is run after FHSCAL

  if { ![regexp FHSCAL $SCALE_MODE ] } {


  CreateComScript scaleit scaleit_script
  set cmd "[BinPath scaleit] HKLIN \"$HKLIN\""
  if { ![regexp ANALYSIS $SCALE_MODE ]} { append cmd " HKLOUT $HKLOUT" }

  set status [ Execute $cmd $scaleit_script  \
	program_status  report -copy_log $tmp_log_file ]


  if $TABULATE_ANALYSIS { scaleit_analysis all scaleit_anal $tmp_log_file }
  DeleteFile $tmp_log_file

  }

# Switch off AUTOmatic assignment of columns to datasets for the
# remaining steps, which are analysis only
  set AUTO_SAVE $IFAUTO
  if { $IFAUTO } {
    set IFAUTO 0
    WriteToLog "Automatic column selection has been switched off for all subsquent runs of Scaleit"
  }

# CROSS_COMPARE can include dispersive difference analysis
  if { $CROSS_COMPARE && $N_DERIVS > 1 } {

    set tmpout [GetTmpFileName -ext mtz]

    for { set n 0 } { $n <= [expr $N_DERIVS - 1] } { incr n } {
      
      for { set m [expr $n +1] } { $m <= $N_DERIVS } { incr m } {

      set LABIN "FP SIGFP FPH1 SIGFPH1"
      if { $n > 0 } {
        set FP $FPH($n)
        set SIGFP $SIGFPH($n)
      }
      set FPH1 $FPH($m)
      set SIGFPH1 $SIGFPH($m)
      if  { $ANOMALOUS_DATA } { 
        append LABIN " DPH1 SIGDPH1"
        set DPH1 $DPH($m)
        set SIGDPH1 $SIGDPH($m)
      }

      set scaleit_script ""
      CreateComScript scaleit_analysis scaleit_script

      Execute "[BinPath scaleit] HKLIN \"$HKLOUT\" HKLOUT \"$tmpout\"" \
	$scaleit_script program_status  report -copy_log $tmp_log_file ]

      if $TABULATE_ANALYSIS { 
         scaleit_analysis pair scaleit_anal $tmp_log_file [expr $n +1] [expr $m +1] }

      DeleteFile $tmp_log_file
#      DeleteFile $com
      DeleteFile $tmpout

      }
    }

# DISP_DIFF actually refers to anomalous difference analysis
    if { $DISP_DIFF } {

      for { set n 1 } { $n <= $N_DERIVS } { incr n } {
      if { [StringSame $FPHp($n) Unassigned] && \
	   [StringSame $FPHm($n) Unassigned]  } {
        for { set i 1 } { $i <= 5 } { incr i } {
          set scaleit_anal(disp,[subst $n],[subst $i]) 0.0
        }
      } else  {

        set LABIN "FP SIGFP FPH1 SIGFPH1"
        set FP $FPHp($n)
        set SIGFP $SIGFPHp($n)
        set FPH1 $FPHm($n)
        set SIGFPH1 $SIGFPHm($n)

        set scaleit_script ""
        CreateComScript scaleit_analysis scaleit_script

        Execute "[BinPath scaleit] HKLIN \"$HKLOUT\" HKLOUT \"$tmpout\"" \
	  $scaleit_script  program_status  report -copy_log $tmp_log_file ]

        if $TABULATE_ANALYSIS {
         scaleit_analysis disp scaleit_anal $tmp_log_file $n $n }

        DeleteFile $tmp_log_file
#        DeleteFile $com
        DeleteFile $tmpout
      } } 
    }
  }

  if $TABULATE_ANALYSIS { 
    set tabfile [SetOutputFileRoot]_scaleit.summary
    scaleit_write_tab scaleit_anal $tabfile $N_DERIVS $DISP_DIFF
    AddOutputFile $tabfile PROJECT
  }