#
#     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 fft
#CCP4I DATE  25/06/97 16:05:30
#CCP4I USER lizp

INPUT_FILES 	_list_of_text		"HKLIN EXTEND_XYZIN"
OUTPUT_FILES	_list_of_text		"MAPOUT EXPORT_FILE"

FFTPROGRAM		_fft_program            fft
MAPMAN			_text			""
LABIN           	_fft_map_mode           simple
FFT_MAP_FORMAT   	_fft_map_format      	MAP_DEFAULT
MAP_LIMITS_MODE		_map_limits_mode	INPUT
IFMAPOUT		_logical		1
MAP_LIMITS_MENU 	_menu                   ""
MAP_LIMITS_ALIAS	_menu                   ""

USE_F2          _logical                1

WHICH_HAND      _fft_whichhand          ""

HKLIN  		_MTZ_file               ""
DIR_HKLIN  	_default_dirs           ""

MAPIN		_map_file		""
DIR_MAPIN	_default_dirs		""
EXTEND_XYZIN	_pdb_file               ""
DIR_EXTEND_XYZIN _default_dirs          ""
MAPOUT 		_map_file               ""
DIR_MAPOUT 	_default_dirs           MAP_DEFAULT
Q_MAPOUT        _q_map_file        ""
DIR_Q_MAPOUT    _default_dirs           MAP_DEFAULT
O_MAPOUT        _o_map_file        ""
DIR_O_MAPOUT    _default_dirs           MAP_DEFAULT


F1        	_mtz_label_f		""
SIGF1           _mtz_label_sig          ""
SIG1      	_mtz_label_sig		""
F2        	_mtz_label_f		""
SIG2      	_mtz_label_sig		""
PHI       	_mtz_label_phi		""
W         	_mtz_label_w		""
PHI2      	_mtz_label_phi		""
W2        	_mtz_label_w		""
DANO      	_mtz_label_d		""
SIGDANO         _mtz_label_sig          ""
FH		_mtz_label_f		""
PHIH		_mtz_label_phi		""

TITLE       		_title_text     ""
#SPACE_GROUP     	_space_group    ""
FFT_SPACE_GROUP     	_space_group    ""
IFXYZLIM		_logical	0
IFXYZLIMASU             _logical        0
XYZLIM_1        	_real   	""
XYZLIM_2        	_real   	""
XYZLIM_3        	_real  	 	""
XYZLIM_4        	_real   	""
XYZLIM_5        	_real   	""
XYZLIM_6        	_real   	""
BORDER			_int		5

BFACTOR_SCALING		_logical 	0
SCALE_AMPL_1    	_fft_scale_ampl1 1.0
SCALE_BFACTOR_1 	_real   	""
SCALE_AMPL_2    	_fft_scale_ampl2 1.0
SCALE_BFACTOR_2 	_real   	""
SCALE_MAP		_logical	0
SCALE_VOLUME		_positivereal	""
SCALE_F000		_real		""

EXCLUDE_RESOLUTION      _logical        0
EXCLUDE_RESOLUTION_MIN  _positivereal   ""
EXCLUDE_RESOLUTION_MAX  _positivereal   ""
EXCLUDE_FREER           _logical        0
EXCLUDE_FREER_VALUE     _int            0
EXCLUDE_FREER_LABEL     _mtz_label_freer     ""
EXCLUDE_BYSIGMA		_logical        0
EXCLUDE_BYSIGMA_1	_positivereal	""
EXCLUDE_BYSIGMA_2	_positivereal	""
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        0
EXCLUDE_BYDIFF_DIFF 	_positivereal   ""

GRID			_logical        0
GRID_1          	_positiveint 	""
GRID_2           	_positiveint 	""
GRID_3          	_positiveint 	""

IFAXIS                  _logical        0
AXIS                    _xyz_sort_order XYZ

XYZ_FILE                _pdb_file               ""
DIR_XYZ_FILE            _default_dirs           ""
RUN_NPO                 _logical                0
SECTION_FRAC		_logical	1
N_SECTIONS              _positiveint    1
SECTION_AXIS,0          _xyz_axis       Z
F_SECTION,0             _real           ""
L_SECTION,0             _real           ""
SKIP_SECTION,0          _real           ""

NPO_PLOT_COORDS         _logical                0
COORDS_MODE             _fft_coords	NO
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

IFPEAKSEARCH		_logical		0
IFFRACOUT		_logical		1
XYZPEAKS                _pdb_file               ""
DIR_XYZPEAKS            _default_dirs           ""
THRESHHOLD               _positivereal          3.0
THRESHHOLD_RMS          _logical                1
NUMPEAKS                _positiveint            50
NEGATIVES               _logical                0
BFACTOR                 _positivereal           ""
OCCUPANCY               _positivereal           1.0
RESIDUE                 _text                   "WAT"
ATNAME                  _text                   "OW"
CHAIN                   _text                   "X"

# PATTERSON_MODE is actually in patterson.def/tcl
# but is needed in fft.com
PATTERSON_MODE          _text                   ""