#
#     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 1.0
#CCP4I SCRIPT DEF shelx_cde
#CCP4I DATE  25/06/99 16:05:30
#CCP4I USER lizp

TITLE       	_title_text     	""
INPUT_FILES 	_list_of_text		""
OUTPUT_FILES	_list_of_text		""

SHELXC_EXPT     _shelx_cde_expt_type        MAD
SHELXC_INPUT_FORMAT _shelx_cde_input_format MTZ
SHELXC_MTZ_INPUT _shelx_cde_mtz_input       INTENSITIES

RUN_SHELXC      _logical                1
RUN_SHELXD      _logical                1
RUN_SHELXD_PRESSED   _logical           1
RUN_SHELXE      _logical                1
SHELX_START     _text                   SHELXC
AUTOTRACE       _logical                1
AUTOTRACE_OLD   _logical                1
AUTOTRACE_AVAILABLE   _logical          1
TRACE_NCYCLES   _positiveint            4

USE_NATIVE      _logical                0
NATIVE_TYPE     _shelx_cde_native_type  FRIEDEL
DISPLAY_NATIVE  _text			""

HKL_NATIVE      _shelx_hkl_file               ""
DIR_HKL_NATIVE  _default_dirs           ""
HKL_FA          _shelx_hkl_file               ""
DIR_HKL_FA      _default_dirs           ""

HKLIN           _MTZ_file               ""
DIR_HKLIN       _default_dirs           ""

IMEAN		_mtz_label_j		""
SIGIMEAN	_mtz_label_sig		""

Ip              _mtz_label_j            ""
SIGIp           _mtz_label_sig          ""
Im              _mtz_label_j            ""
SIGIm           _mtz_label_sig          ""

IHAp            _mtz_label_j            ""
SIGIHAp         _mtz_label_sig          ""
IHAm            _mtz_label_j            ""
SIGIHAm         _mtz_label_sig          ""

IPEAKp          _mtz_label_j            ""
SIGIPEAKp       _mtz_label_sig          ""
IPEAKm          _mtz_label_j            ""
SIGIPEAKm       _mtz_label_sig          ""

IINFLp          _mtz_label_j            ""
SIGIINFLp       _mtz_label_sig          ""
IINFLm          _mtz_label_j            ""
SIGIINFLm       _mtz_label_sig          ""

ILREMp          _mtz_label_j            ""
SIGILREMp       _mtz_label_sig          ""
ILREMm          _mtz_label_j            ""
SIGILREMm       _mtz_label_sig          ""

IHREMp          _mtz_label_j            ""
SIGIHREMp       _mtz_label_sig          ""
IHREMm          _mtz_label_j            ""
SIGIHREMm       _mtz_label_sig          ""

FMEAN		_mtz_label_f		""
SIGFMEAN	_mtz_label_sig		""

Fp              _mtz_label_f            ""
SIGFp           _mtz_label_sig          ""
Fm              _mtz_label_f            ""
SIGFm           _mtz_label_sig          ""

FHAp            _mtz_label_f            ""
SIGFHAp         _mtz_label_sig          ""
FHAm            _mtz_label_f            ""
SIGFHAm         _mtz_label_sig          ""

FPEAKp          _mtz_label_f            ""
SIGFPEAKp       _mtz_label_sig          ""
FPEAKm          _mtz_label_f            ""
SIGFPEAKm       _mtz_label_sig          ""

FINFLp          _mtz_label_f            ""
SIGFINFLp       _mtz_label_sig          ""
FINFLm          _mtz_label_f            ""
SIGFINFLm       _mtz_label_sig          ""

FLREMp          _mtz_label_f            ""
SIGFLREMp       _mtz_label_sig          ""
FLREMm          _mtz_label_f            ""
SIGFLREMm       _mtz_label_sig          ""

FHREMp          _mtz_label_f            ""
SIGFHREMp       _mtz_label_sig          ""
FHREMm          _mtz_label_f            ""
SIGFHREMm       _mtz_label_sig          ""

SCALIN_NAT      _sca_file               ""
DIR_SCALIN_NAT  _default_dirs           ""
SCALIN_HA       _sca_file               ""
DIR_SCALIN_HA   _default_dirs           ""
SCALIN_PEAK     _sca_file               ""
DIR_SCALIN_PEAK _default_dirs           ""
SCALIN_INFL     _sca_file               ""
DIR_SCALIN_INFL _default_dirs           ""
SCALIN_LREM     _sca_file               ""
DIR_SCALIN_LREM _default_dirs           ""
SCALIN_HREM     _sca_file               ""
DIR_SCALIN_HREM _default_dirs           ""

SHELXD_INS      _any_file               ""
DIR_SHELXD_INS  _default_dirs           ""
SHELXD_FA       _shelx_hkl_file         ""
DIR_SHELXD_FA   _default_dirs           ""

SHELXE_NAT      _shelx_hkl_file         ""
DIR_SHELXE_NAT  _default_dirs           ""
SHELXE_FA       _shelx_hkl_file         ""
DIR_SHELXE_FA   _default_dirs           ""
SHELXE_RES      _res_file               ""
DIR_SHELXE_RES  _default_dirs           ""

XYZOUT          _pdb_file               ""
DIR_XYZOUT      _default_dirs           ""

MCOUT           _pdb_file               ""
DIR_MCOUT       _default_dirs           ""
MCIOUT          _pdb_file               ""
DIR_MCIOUT      _default_dirs           ""

SHELXE_OUTPUT_FORMAT _shelxe_output_format MTZ

PHSOUT          _phs_file               ""
DIR_PHSOUT      _default_dirs           ""
PHSIOUT         _phs_file               ""
DIR_PHSIOUT     _default_dirs           ""

HKLOUT          _MTZ_file               ""
DIR_HKLOUT      _default_dirs           ""
HKLOUT_INV      _MTZ_file               ""
DIR_HKLOUT_INV  _default_dirs           ""

USE_HEADER      _logical                0

SPACE_GROUP     _space_group    	""
SHELX_SPACE_GROUP _text                 ""
INVERTED_SPACE_GROUP _text              ""
CELL_1		_cell_length		""
CELL_2		_cell_length		""
CELL_3		_cell_length		""
CELL_4		_cell_angle		""
CELL_5		_cell_angle		""
CELL_6		_cell_angle		""

USE_HEADER_FROM_MTZ _logical            0
MTZIN           _MTZ_file               ""
DIR_MTZIN       _default_dirs           ""

FIND            _positiveint            8
SFAC            _text                   "SE"
USE_SHELXC_RESO _logical                1
MAX_RESO        _resolution             ""
MIN_RESO        _resolution             "999"
NTRY            _positiveint            100
MIND            _positivereal           3.5
ALLOW_SPECIAL_POS _logical              0
USE_WEED        _logical                0

NCYCLES         _positiveint            20
SOLVENT_CONTENT _fraction               ""
ENANTIOMORPH    _shelx_cde_enantiomorph    BOTH
HA_IN_NATIVE    _logical                1

# Cells for different datasets

CELL_DATASET	_shelx_cde_dataset	""
DATASET_MENU	_list                   ""
DATASET_ALIAS	_list                   ""

CELL_NAT1	_cell_length		""
CELL_NAT2	_cell_length		""
CELL_NAT3	_cell_length		""
CELL_NAT4	_cell_angle		""
CELL_NAT5	_cell_angle		""
CELL_NAT6	_cell_angle		""

CELL_PEAK1	_cell_length		""
CELL_PEAK2	_cell_length		""
CELL_PEAK3	_cell_length		""
CELL_PEAK4	_cell_angle		""
CELL_PEAK5	_cell_angle		""
CELL_PEAK6	_cell_angle		""

CELL_INFL1	_cell_length		""
CELL_INFL2	_cell_length		""
CELL_INFL3	_cell_length		""
CELL_INFL4	_cell_angle		""
CELL_INFL5	_cell_angle		""
CELL_INFL6	_cell_angle		""

CELL_LREM1	_cell_length		""
CELL_LREM2	_cell_length		""
CELL_LREM3	_cell_length		""
CELL_LREM4	_cell_angle		""
CELL_LREM5	_cell_angle		""
CELL_LREM6	_cell_angle		""

CELL_HREM1	_cell_length		""
CELL_HREM2	_cell_length		""
CELL_HREM3	_cell_length		""
CELL_HREM4	_cell_angle		""
CELL_HREM5	_cell_angle		""
CELL_HREM6	_cell_angle		""

CELL_HA1	_cell_length		""
CELL_HA2	_cell_length		""
CELL_HA3	_cell_length		""
CELL_HA4	_cell_angle		""
CELL_HA5	_cell_angle		""
CELL_HA6	_cell_angle		""
