#
#     Copyright (C) 2007  Phil Evans, 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 VERSION CCP4Interface 0.2
#CCP4I SCRIPT DEF pointless
#CCP4I DATE  25/06/97 16:05:30
#CCP4I USER pjx

#CCP4i_cvs_Id $Id$

LAUE_MODE		_logical        1
COPY			_logical	0
CHOOSE			_logical	0

TITLE		_title_text		""

INPUT_FILES	_list_of_text		""
OUTPUT_FILES	_list_of_text		"HKLOUT"

N_HKLINX		_positiveint	1
MULTIPLE_INPUTS _logical        0

# Multiple input MTZ files ...
HKLINX,0		_MTZ_file	""
DIR_HKLINX,0	_default_dirs	""
HKLINX,1		_MTZ_file	""
DIR_HKLINX,1	_default_dirs	""

# ... or multiple input XDS or Scalepack files (not both)
XDS_SCA_IN,0		_hkl_file	""
DIR_XDS_SCA_IN,0	_default_dirs	""
XDS_SCA_IN,1		_hkl_file	""
DIR_XDS_SCA_IN,1	_default_dirs	""

# All input files must be of same type
HKLIN_FILETYPE _hklin_filetype "MTZ"

# Filenames are templates
TEMPLATE_FILENAMES	_logical	0

# Test data can be merged if reference given
MERGED_DATA	_logical		0
F_IN		_mtz_label_iorf		"Unassigned"


# Reference file (always MTZ)
POINTLESS_USE_HKLREF	_logical	0
USE_HKLREF	_logical	0
HKLREF		_MTZ_file	""
DIR_HKLREF	_default_dirs	""
MERGED_REF	_logical		1
F_REF		_mtz_label_iorf		"Unassigned"

# Reference XYZIN (PDB) file (if false and USE_HKLREF true use HKLREF)
USE_XYZIN       _logical       0
XYZIN		_pdb_file      ""
DIR_XYZIN	_default_dirs	""

# Output MTZ file
HKLOUT          _MTZ_file	""
DIR_HKLOUT	_default_dirs	""

# Output dataset information
SET_PXDNAME     _logical        0
USE_PREV_DATASET,0 _logical	1
PNAME,0		_text		""
XNAME,0		_text		""
DNAME,0		_text		""
USE_PREV_DATASET,1 _logical	1
PNAME,1		_text		""
XNAME,1		_text		""
DNAME,1		_text		""

WRITE_HKLOUT	_logical                1
HKLOUT          _MTZ_file		""
DIR_HKLOUT      _default_dirs		""

WRITE_XMLOUT	_logical		0
XMLOUT		_xml_file		""
DIR_XMLOUT      _default_dirs		""

USE_RESOL_CUTOFF _logical		0
RESOL_CUTOFF_MODE _pointless_resol_cutoff_mode	RESOLUTION
ISIGLIMIT	_positivereal		6.0
RESMIN          _resolution		""
RESMAX		_resolution		""

LATTICE_MODE		_pointless_lattice_mode	CELL
USE_TOLERANCE		_logical		0
LATTICE_TOLERANCE	_positivereal		"2.0"

TESTFIRSTFILE   _logical                0
ASSUMESAMEINDEXINGSET _logical          0
ASSUMESAMEINDEXING _logical             0

EXCLUDE_ANY             _logical                0
EXCLUDE_BATCH           _logical                0
N_EXCLUDE_BATCH         _positiveint            1
EXCLUDE_BATCH_DEFINE,0  _pointless_batch_define     RANGE
EXCLUDE_BATCH_LIST,0    _list_of_int            ""
EXCLUDE_BATCH_FIRST,0   _int                    ""
EXCLUDE_BATCH_LAST,0    _int                    ""
EXCLUDE_BATCH_SERIES,0  _int                    ""
EXCLUDE_BATCH_DEFINE,1  _pointless_batch_define     RANGE
EXCLUDE_BATCH_LIST,1    _list_of_int            ""
EXCLUDE_BATCH_FIRST,1   _int                    ""
EXCLUDE_BATCH_LAST,1    _int                    ""
EXCLUDE_BATCH_SERIES,1  _int                    ""

PARTIALS_NOCHECK _logical		0
PARTIALS_TEST	_logical		0
PARTIALS_LOWER	_positivereal		0.95
PARTIALS_UPPER	_positivereal		1.05
PARTIALS_CORRECT _logical		0
PARTIALS_MINIMUM _fraction		0.5
PARTIALS_GAP	_logical		0
PARTIALS_GAP_LIMIT _positiveint		""

SPACE_GROUP     _space_group		""

SHOW_CELL       _logical                0
CELL_1 		_positivereal 		""
CELL_2 		_positivereal 		""
CELL_3		_positivereal 		""
CELL_4 		_positivereal 		""
CELL_5 		_positivereal 		""
CELL_6 		_positivereal 		""

USE_RESOL_CUTOFF _logical		0
RESOL_CUTOFF_MODE _pointless_resol_cutoff_mode	RESOLUTION
ISIGLIMIT	_positivereal		6.0
RESMIN          _resolution		""
RESMAX		_resolution		""

# Setting choice - default to use default
SET_SETTING	 _logical               0
#  the choice, CELL-BASED, SYMMETRY-BASED, C2
SETTING_CHOICE	_pointless_setting_mode  CELL-BASED

CHOOSE_SOLUTION _logical                1
CHOOSE_TYPE     _pointless_choose_type SPACE_GROUP
CHOOSE_NUMBER   _int                    1
CHOOSE_GROUP    _text                   ""
# SPECIFY_ options are exclusive alternatives
SPECIFY_LAUEGROUP   _logical              0
SPECIFY_SPACEGROUP  _logical              0
SPECIFY_GROUP    _text                   ""

REINDEX         _logical                0
REINDEX_H	_text			h
REINDEX_K	_text			k
REINDEX_L	_text			l

NEIGHBOUR           _logical            0
NEIGHBOUR_FRACTION  _positivereal       0.02