#
#     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 $Id$
#CCP4I VERSION CCP4Interface 0.2
#CCP4I SCRIPT DEF patterson
#CCP4I DATE  25/06/97 16:05:30
#CCP4I USER lizp

INPUT_FILES     _list_of_text            "HKLIN"
OUTPUT_FILES    _list_of_text            "MAP_OUTPUT_FILE EXPORT_FILE"
LABIN		_text			""

COORDS_MODE		_patterson_coords	"coordinates of peaks in map"
PLOT_SECTIONS_MODE	_patterson_sections_mode	"default Harker"
PEAK_FILE		_pdb_file		""
DIR_PEAK_FILE		_default_dirs		""
XYZ_FILE		_pdb_file		""
DIR_XYZ_FILE		_default_dirs		""

PATTERSON_MODE          _patterson_map_mode     DIFFERENCE
IFPATTERSON 		_logical		1
RUN_NPO			_logical		0
FFT_MAP_FORMAT   	_fft_map_format      	MAP_DEFAULT

USE_F2          _logical                1

RUN_FFT		_logical		1
HKLIN  		_MTZ_file               ""
DIR_HKLIN  	_default_dirs           ""
MAPOUT 		_map_file               ""
DIR_MAPOUT 	_default_dirs           MAP_DEFAULT
EXPORT_FILE     _o_map_file        	""
DIR_EXPORT_FILE _default_dirs           MAP_DEFAULT

F1        	_mtz_label_f		""
SIG1      	_mtz_label_sig		""
F2        	_mtz_label_f		""
SIG2      	_mtz_label_sig		""
DANO		_mtz_label_d		""
SIGDANO		_mtz_label_sig		""

FP		_mtz_label_f		""
SIGFP		_mtz_label_sig		""
FPH1		_mtz_label_f		""
SIGFPH1		_mtz_label_sig		""
DPH1		_mtz_label_d		""
SIGDPH1		_mtz_label_sig		""
DANO_EXCL	_logical		0

I               _mtz_label_j            ""
SIGI            _mtz_label_sig          ""

TITLE       		_title_text     ""
FFT_SPACE_GROUP     	_space_group    ""
IFXYZLIM      		_logical 	0
IFXYZLIMASU             _logical        1
XYZLIM			_logical	0
XYZLIM_1        	_real   	""
XYZLIM_2        	_real   	""
XYZLIM_3        	_real  	 	""
XYZLIM_4        	_real   	""
XYZLIM_5        	_real   	""
XYZLIM_6        	_real   	""

IFRHOLIM		_logical 	0
RHOLIM_MAX		_real		100.0
RHOLIM_MIN		_real		0.0

USE_AXIS_ORDER		_logical	0
AXIS_ORDER		_xyz_sort_order	"XYZ"

BFACTOR_SCALING		_logical 	0
SCALE_AMPL_1    	_positivereal	""
SCALE_BFACTOR_1 	_real   	""
SCALE_AMPL_2    	_positivereal	""
SCALE_BFACTOR_2 	_real   	""
SCALE_MAP		_logical	0
SCALE_VOLUME		_positivereal	0.0
SCALE_F000		_real		0.0

EXCLUDE_RESOLUTION      _logical        0
EXCLUDE_RESOLUTION_MIN  _positivereal   ""
EXCLUDE_RESOLUTION_MAX  _positivereal   ""
EXCLUDE_BYSIGMA		_logical        1
EXCLUDE_BYSIGMA_1	_positivereal	3.0
EXCLUDE_BYSIGMA_2	_positivereal	3.0
EXCLUDE_MINIMUM		_logical        0
EXCLUDE_MINIMUM_1	_positivereal   ""
EXCLUDE_MINIMUM_2       _positivereal   ""
EXCLUDE_MAXIMUM         _logical        0
EXCLUDE_MAXIMUM_1       _positivereal   ""
EXCLUDE_MAXIMUM_2       _positivereal   ""
EXCLUDE_BYDIFF		_logical        1
EXCLUDE_BYDIFF_DIFF 	_positivereal   ""

SECTION_FRAC		_npo_section_frac	1
N_SECTIONS              _positiveint    0
SECTION_AXIS,0		_xyz_axis	Z
FRAC_F_SECTION,0		_real		""
FRAC_L_SECTION,0		_real		""
FRAC_SKIP_SECTION,0		_real		""
F_SECTION,0		_int		0
L_SECTION,0		_int		1000
SKIP_SECTION,0		_int		1

NPO_PLOT_COORDS		_logical		0

CONTOUR_PARAM		_npo_contour_param	"*sigma"
CONTOUR_MODE		_npo_contour_mode	range
PLOT_NEG		_logical		0
CONTOUR_LIST_1		_real			""
CONTOUR_LIST_2		_real			""
CONTOUR_LIST_3		_real			""
CONTOUR_LIST_4		_real			""
CONTOUR_LIST_5		_real			""
CONTOUR_LIST_6		_real			""
CONTOUR_RANGE_1		_real			1.5
CONTOUR_RANGE_2		_real			100.0
CONTOUR_RANGE_STEP	_real			0.5
NPO_MAX_SIZE		_real			15.0
NPO_SCALE		_real			""
NPO_CHAR_SIZE		_positivereal		3.0
GRID_PLOT_MODE		_logical		1
GRID_PLOT_UNITS		_npo_grid_plot_units	frac
NPO_GRID_1		_real			0.1
NPO_GRID_2		_real			0.1
NPO_GRID_3		_real			0.0
NPO_GRID_4		_real			0.0
NPO_GRID_INDEX		_positiveint		2
NPO_OVERLAP		_positiveint		0
NPO_ATOM_COLOUR		_npo_colour		red
NPO_LABELS		_npo_labels		Number

SPACE_GROUP		_space_group		""
NCODE			_positiveint		1
CELL_1			_real			""
CELL_2			_real			""
CELL_3			_real			""
CELL_4			_real			""
CELL_5			_real			""
CELL_6			_real			""

IFPEAKSEARCH		_logical		1
THRESHHOLD               _positivereal          3.0
THRESHHOLD_RMS          _logical                1	
NUMPEAKS		_positiveint		50
NEGATIVES		_logical		0
PATTERSON_VECTORS	_logical		0
IFFRACOUT		_logical 		1

GRID			_logical        	0
GRID_1			_real			""
GRID_2			_real			""
GRID_3			_real			""

BFACTOR			_positivereal		""
OCCUPANCY		_positivereal		1.0
RESIDUE			_text			"WAT"
ATNAME			_text			"OW"
CHAIN			_text			"X"

VECTOR_ATOM_MODE	_data_entry		FILE
VECTOR_ATOM_FILE	_ha_file		""
DIR_VECTOR_ATOM_FILE	_default_dirs		""
VECTORS_NATOMS          _positiveint            0
VECTORS_ATOM_NAME,0     _text                   ""
VECTORS_ATOM_X,0        _real                   ""
VECTORS_ATOM_Y,0        _real                   ""
VECTORS_ATOM_Z,0        _real                   ""
