#CCP4I VERSION CCP4Interface 0.7
#CCP4I SCRIPT DEF warp_ligand
#CCP4I DATE  16/01/98 16:05:30
#CCP4I USER Tassos

REF_MODE	_ref_mode		REFFAST
WEIGHT_MODE     _weight_mode            AUTO
LIGAND_FIND_MODE _ligand_find_mode      AUBUILD
LIGAND_INPUT     _ligand_input          LIGANDINPDB

INPUT_FILES     _list_of_text           "HKLIN "

LABIN           _text                   "F1 SIG1 PHI W"

HKLIN           _MTZ_file               ""
DIR_HKLIN       _default_dirs           ""
PROTEININ       _pdb_file               ""
DIR_PROTEININ   _default_dirs           ""
LIGANDIN        _pdb_file               ""
DIR_LIGANDIN    _default_dirs           ""
LIGANDTEST       _pdb_file               ""
DIR_LIGANDTEST   _default_dirs           ""
LIGANDREF       _pdb_file               ""
DIR_LIGANDREF   _default_dirs           ""
LIGANDOUT       _pdb_file               ""
DIR_LIGANDOUT   _default_dirs           ""
WILSON_LOG      _log_graph_file         ""
DIR_WILSON_LOG  _default_dirs           ""
EXTRA_LIBRARY           _lib_file               ""
DIR_EXTRA_LIBRARY       _default_dirs           ""

LIGANDCODE     _text		"" 

LIBINSHOW               _logical        0

KNOWNLIGPOS               _positiveint        0

PARFILE         _pir_file               ""
DIR_PARFILE     _default_dirs           ""

FP              _mtz_label_f            ""
SIGFP           _mtz_label_sig          ""

DATA_RESOLUTION         _resolution     ""
TITLE                   _title_text     "automated ligand building"
SPACE_GROUP             _space_group    ""
CELL_1                  _cell_length    ""
CELL_2                  _cell_length    ""
CELL_3                  _cell_length    ""
CELL_4                  _cell_angle     ""
CELL_5                  _cell_angle     ""
CELL_6                  _cell_angle     ""
WILSON_B 		_positivereal   ""
SOLVENTC                _positivereal   ""
XYZLIM_1                _real           ""
XYZLIM_2                _real           ""
XYZLIM_3                _real           ""
XYZLIM_4                _real           ""
XYZLIM_5                _real           ""
XYZLIM_6                _real           ""
XYZLIM                  _text           ""

EXCLUDE_RESOLUTION      _logical        0
EXCLUDE_RESOLUTION_MIN  _positivereal   ""
EXCLUDE_RESOLUTION_MAX  _positivereal   ""
RESOL			_text           ""

LIGCYCLES		_positiveint	2
NPARTIAL		_positiveint    4
XLIG 			_real 		0.
YLIG 			_real 		0.
ZLIG 			_real 		0.
LIGXYZ			_text		""
LIGRAD			_positivereal	5.0

TOGGLE_TEST	        _logical        0
TOGGLE_PARTIAL	        _logical        0

KEEP_WATERS	        _logical        0

EXCLUDE_FREER           _exclude_freer  N
FREE                    _mtz_label_i    ""

NCYCLES			_positiveint	1
REFMAC_REF_SET          _refmac_ref_set N
WMAT			_positivereal   0.5
WEIGHT                  _text           ""
WEIGHTVAL               _text           ""
DAMP_P			_real		1.0
DAMP_B			_real		1.0
DAMP			_text		"1.0 1.0"

REFMAX			_text		"MLKF"

# Only defined upon running for the arp_wapr.sh script
# not really needed for the interface to function !

SCALEOPT                _text           ""
SCALML                  _text           ""
FREELABIN               _text           ""