#
#     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 $Id$
#===========================================================================
#
# load_monomer.script
#
#===========================================================================

# Run libcheck to extract one monomer from the library as the CIF coord file
# and the GEOM file

  set current_dir [GetCurrentDir]
  ChangeDirectory [GetDefaultDirPath TEMPORARY]

  set FILE_OUT [file join [GetDefaultDirPath TEMPORARY] \
        [subst $job_params(PROJECT)]_$job_params(JOB_ID)]


  set IFREFMAC 1

  if { $DICT != "" } {
    set text "_Y\n_FILE_L $DICT\n_FILE_O $FILE_OUT\n_NODIST Y\n_MON $CHEM_COMP_ID\n_END"
  } else {
    set text "_Y\n_FILE_O $FILE_OUT\n_MON $CHEM_COMP_ID\n_END"
  }

  WriteFile [set comfile [GetTmpFileName -ext com]] $text -overwrite

  if { ![Execute [BinPath libcheck] $comfile program_status report] ||
       ![file exists [subst $FILE_OUT]_$CHEM_COMP_ID.cif] } {
    TerminateScript 0
  }

#  DeleteFile libcheck_$sketch_dict(CHEM_COMP_ID).ps

# Move the coordinate file and the dictionary file to the project directory
# Regularise structure

  MoveFile $FILE_OUT.lib $GEOM_FILE

  if { $IFREFMAC } {

    WriteComFile refmac_script "MODE NEWENTRY\nEND\n"
    set status [Execute \
     "[BinPath  refmac5 ] LIB_IN \"$GEOM_FILE\" XYZIN \"[subst $FILE_OUT]_$CHEM_COMP_ID.pdb\" XYZOUT \"$COORDS_FILE\"" \
		$refmac_script status report ]

  } else {
    MoveFile [subst $FILE_OUT]_$CHEM_COMP_ID.pdb $COORDS_FILE
  }