#
#     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 mlphare
#CCP4I DATE  01/07/97 16:05:30
#CCP4I USER lizp

INPUT_FILES		_list_of_text		HKLIN
OUTPUT_FILES		_list_of_text		HKLOUT

HKLIN			_MTZ_file		""
DIR_HKLIN		_default_dirs		""
HKLOUT			_MTZ_file		""
DIR_HKLOUT		_default_dirs		""
FP			_mtz_label_f		""
SIGFP			_mtz_label_sig		""

ALLOW_CHANGE_HAND	_logical		0
CHANGE_HAND		_logical		0

MLPHARE_MODE		_mlphare_mode		"refinement"
MLPHARE_NCYCLES		_positiveint		10
EXTERNAL_PHASES		_logical		0
ANOMALOUS_DATA		_logical		0

IFMAPOUT		_logical		0
FHOUT			_logical		0
MAP_MODE		_mlphare_map_mode	DOUBLE
MAPOUT_FORMAT		_map_format		MAP_DEFAULT
APPLY_SCALE		_logical		0
MAP_RESOLUTION		_logical		0
MAP_RESOLUTION_MIN      _resolution             ""
MAP_RESOLUTION_MAX      _resolution             3.5
CROSS_PEAKS             _logical                0
N_CROSS_PEAKS           _positiveint            0
XPEAK_FPH,0             _mtz_label_f            ""
XPEAK_SIGFPH,0          _mtz_label_sig          ""

PHIC			_mtz_label_phi		""
WC			_mtz_label_w		""
FC			_mtz_label_f		""

USE_SKIP                _logical                0
N_SKIP                  _positiveint            10

CENTRIC			_logical		0
USE_ANGLE		_logical		0
ANGLE			_mlphare_angle		12
SCALE_SIGFP		_real			""
EXCLUDE_SIGFP		_logical		0
EXCLUDE_SIGFP_CUTOFF	_positivereal		0.0
EXCLUDE_RESOLUTION	_logical		0
EXCLUDE_RESOLUTION_MIN	_resolution		""
EXCLUDE_RESOLUTION_MAX	_resolution		""
USE_THRESHOLD		_logical		0
THRESHOLD_CUTOFF	_real			""
THRESHOLD_DAMP		_real			1
TITLE			_title_text		""

N_DERIVS		_positiveint1		1
USE_DERIV,0		_mlphare_use_deriv	BOTH
DERIV_DATA_MODE,0	_mlphare_data_entry	FILE
DERIV_DATA_FILE,0	_ha_file		""
DIR_DERIV_DATA_FILE,0	_default_dirs		""
DERIV_TITLE,0		_text50			""
DERIV_ACTIVE,0		_logical		1
USE_ANOMALOUS,0		_logical		0
SHOW_DERIV_OPTIONS,0	_logical		0
FPH,0			_mtz_label_f		""
SIGFPH,0		_mtz_label_sig		""
DPH,0			_mtz_label_d		""
SIGDPH,0		_mtz_label_dw		""
DERIV_EXCLUDE_RESOLUTION,0 _logical		0
RESOLUTION_MIN,0	_resolution		""
RESOLUTION_MAX,0	_resolution		""
ANO_RESOLUTION_MIN,0	_positivereal		""
ANO_RESOLUTION_MAX,0	_positivereal		""
REFINE_XYZ,0		_logical		1
XYZ_REF_DATA,0		_mlphare_ref_data	isomorphous
OCC_B_REF_MODE,0	_mlphare_occ_b_ref	occ
REFINE_ANOM_OCC,0	_logical		0
ALT_OCC_B,0		_text			""

EXCLUDE_SIGFPH,0	_logical		0
EXCLUDE_SIGFPH_CUTOFF,0	_real			0.0
EXCLUDE_DISO,0		_logical		0
EXCLUDE_DISO_CUTOFF,0	_real			0.0
EXCLUDE_DANO,0		_logical		0
EXCLUDE_DANO_MAX,0	_real			0.0
EXCLUDE_DANO_MIN,0	_real			0.0

N_ATOMS,0		_positiveint1		1
USE_ATOM,0		_logical		1
ATOM_ID,0		_text			""
XFRAC,0			_real			""
YFRAC,0			_real			""
ZFRAC,0			_real			""
ATOM_OCC,0		_positivereal		""
ANOMALOUS_OCC,0		_positivereal		""
BFACTOR,0		_positivereal		""
USE_ANISO_B,0		_logical		0
ANISOTROPIC_B_1,0	_positivereal		""
ANISOTROPIC_B_2,0	_positivereal		""
ANISOTROPIC_B_3,0	_positivereal		""
ANISOTROPIC_B_4,0	_positivereal		""
ANISOTROPIC_B_5,0	_positivereal		""
ANISOTROPIC_B_6,0	_positivereal		""
SPECIAL_ATOM,0		_mlphare_special_atom	"normal"


ISOERROR_1,0		_real			""
ISOERROR_2,0		_real			""
ISOERROR_3,0		_real			""
ISOERROR_4,0		_real			""
ISOERROR_5,0		_real			""
ISOERROR_6,0		_real			""
ISOERROR_7,0		_real			""
ISOERROR_8,0		_real			""
ANOERROR_1,0		_real			""
ANOERROR_2,0		_real			""
ANOERROR_3,0		_real			""
ANOERROR_4,0		_real			""
ANOERROR_5,0		_real			""
ANOERROR_6,0		_real			""
ANOERROR_7,0		_real			""
ANOERROR_8,0		_real			""

OUTPUT_ALLIN		_logical 		1
OUTPUT_HL_COEFFS	_logical		1
LABOUT_ID		_text			mlphare1

PRINT_STATS		_mlphare_nstats		"one set"
MONITOR			_logical		0
MONITOR_NREF		_positiveint		10
CORRELATION_MAT		_logical		0
PRIMARY_STATS		_mlphare_stats		"Lack of closure and Average FP FPH FH"
SECONDARY_STATS		_mlphare_stats		"Average FP FPH FH only"

@ [FileJoin [GetEnvPath CCP4I_TOP] tasks harvest.def]