#
#     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.
#
#     Original shelxd interface written by Thomas Pape & Thomas R. Schneider
#     Extended for CCP4 by Peter Briggs
#
#CCP4i_cvs_Id $Id$
#CCP4I VERSION CCP4Interface 1.0
#CCP4I SCRIPT DEF shelxd
#CCP4I DATE  25/06/99 16:05:30
#CCP4I USER lizp

TITLE       		_title_text     	""
INPUT_FILES 		_list_of_text		HKLIN
OUTPUT_FILES		_list_of_text		""

SHELX_PROGRAM		_text			shelxd
SHELX_MODE		_shelx_mode		HEAVY_ATOM

INPUT_FORMAT		_shelx_input_format	MTZ
HKLIN  			_hkl_file               ""
DIR_HKLIN  		_default_dirs           ""
MTZIN  			_MTZ_file               ""
DIR_MTZIN  		_default_dirs           ""
HAOUT			_ha_file                ""
DIR_HAOUT		_default_dirs           ""
SHELX_HKLF		_shelx_hklf		"deltaF / FA"
PDBOUT         	 	_pdb_file               ""
DIR_PDBOUT     	 	_default_dirs           ""

DATA_TYPE		_shelx_data_type	amplitudes
LABIN			_text			""
FP        		_mtz_label_f		""
SIGFP      		_mtz_label_sig		""
FPH             	_mtz_label_f            ""
SIGFPH			_mtz_label_w            ""
DP              	_mtz_label_d            ""
SIGDP           	_mtz_label_w            ""

SPACE_GROUP     	_space_group    	""
LATTICE			_shelx_lattice		"primitive"

N_SYMM			_positiveint		0
SYMM,0			_text			""

PATS_ONOFF		_logical		1

MDIS_DM         	_positivereal           1.0
MDIS_HA         	_positivereal           3.5
MDEQ			_real			-0.1

CELL_LAMBDA		_positivereal		0.98
CELL_1			_cell_length		""
CELL_2			_cell_length		""
CELL_3			_cell_length		""
CELL_4			_cell_angle		""
CELL_5			_cell_angle		""
CELL_6			_cell_angle		""

CELL_ERR_1  		_positivereal   	0.001
CELL_ERR_2  		_positivereal   	0.001
CELL_ERR_3  		_positivereal   	0.001
CELL_ERR_4  		_positivereal   	0.0
CELL_ERR_5  		_positivereal   	0.0
CELL_ERR_6  		_positivereal   	0.0

CELL_Z			_positiveint		1
SFAC_LIST		_text			""
UNIT_LIST		_text			""
NHEAVY			_positiveint		20
HEAVY_TYPE		_text		        SE

ATOM_TYPE,0     	_text                   C
NATOMS,0        	_positiveint            50
ATOM_TYPE_LIST  	_text                   ""
NATOMS_LIST     	_text                   ""
FIND_NATOMS     	_positiveint            0
PLOP_STEPS      	_positiveint            5

N_ELEMENTS       	_positiveint            1
RESIDUES_AU      	_positiveint            20

NTRY			_positiveint		100

ESEL_ONOFF		_logical		0
ESEL_EMIN		_real			1.5
ESEL_DLIM		_real			1.0

SEED_ONOFF		_logical		1
SEED_NRAND		_positiveint		12345

DM_SEED_ONOFF           _logical                0
DM_SEED_NATOMS          _positiveint            1
DM_SEED_METHOD          _input_heavy_atoms      "HAFILE"
DM_SEED_USE,0           _logical                1
DM_SEED_AT,0            _text                   "S"
DM_SEED_X,0             _real                   ""
DM_SEED_Y,0             _real                   ""
DM_SEED_Z,0             _real                   ""
DM_SEED_B,0             _real                   ""
DM_SEED_PDBATOM,0       _text                   ""
DM_HA_FILE              _ha_file                ""
DIR_DM_HA_FILE          _default_dirs           ""
DM_PDB_FILE             _pdb_file               ""
DIR_DM_PDB_FILE         _default_dirs           ""

SHEL_DMIN		_real			3.0
SHEL_DMAX		_real			999.0

ELEMENT_FREQUENCY(C)    _positivereal           5.26
ELEMENT_FREQUENCY(N)    _positivereal           1.36
ELEMENT_FREQUENCY(O)    _positivereal           1.62
ELEMENT_FREQUENCY(S)    _positivereal           0.03
