#
#     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 $Id$
#=====================================================================
#
# Xfit script
#
#=====================================================================

  RunNotification

# Source file with utility procedures
  source [FileJoin [GetEnvPath CCP4I_TOP] src CCP4_utils.tcl]

# Define crystal and macro files
  set crystal_file [SetOutputFileRoot]_xfit.xtal
  set macro_file [SetOutputFileRoot]_xfit.script
  set script_file [SetOutputFileRoot]_xfit.com

# Crystal file needs cell and symm
  set symfile [FileJoin [GetEnvPath CLIBD] symop.lib]
  set symm "symm  x,y,z."
  if { ![file exists $symfile] || ![ReadSymops $symfile 1 ] || \
    [set symops_list [GetSpaceGroupSymops $SPACE_GROUP]] == 0 } {
    WriteToLog "Can not read symops from CLIBD/symop.lib: will use P1"
  } else {
    set symm [string tolower [lindex $symops_list 0]]
    if {[llength $symops_list] > 1 } {
      foreach s [lrange $symops_list 1 end] {
        append symm "; [string tolower $s]"
      }
    }
    append symm "."
  }

# don't need a script file for map2fs or xfit
 WriteFile $script_file "" -overwrite

# write the temporary crystal file
 WriteFile $crystal_file "name crystal file from CCP4I" -overwrite
 WriteFile $crystal_file "cell $CELL_1 $CELL_2 $CELL_3 $CELL_4 $CELL_5 $CELL_6"
 WriteFile $crystal_file "symm $symm"

# and the startup macro
  WriteFile $macro_file "crystal $crystal_file" -overwrite
  for {set n 1} {$n <= $NXYZS} {incr n} {
    WriteFile $macro_file "loadpdbcent $n $XYZIN($n)"
  }
  for {set n 1} {$n <= $NMAPS} {incr n} {
    WriteFile $macro_file "LoadMap $n $MAPIN($n).fs"
    if {[regexp msk$ $MAPIN($n)]} { WriteFile $macro_file "contourlevels 1" }
    WriteFile $macro_file "contourradius $CONT_RAD"
    WriteFile $macro_file "contourmap $n"
  }

# now convert ccp4 maps to fs maps
  for {set n 1} {$n <= $NMAPS} {incr n} {
    set cmd "map2fs mapin $MAPIN($n) mapout $MAPIN($n).fs"
    set status [Execute $cmd $script_file program_status report]
  }

# and launch xfit
  set cmd "xfit \"$macro_file\""
  set status [Execute $cmd $script_file program_status report -success]