#
#     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 0.13
#CCP4I SCRIPT DEF pdbset
#CCP4I DATE  25/06/98 16:05:30
#CCP4I USER lizp
TITLE		_title_text		""

TASK_PRG        _task_prg               PDBCUR
TASK_ACTION     _task_action            ""
PDBCUR_ACTION   _pdbcur_action          DELHYD
PDBSET_ACTION   _pdbset_action          RENAME

INPUT_FILES	_list_of_text		XYZIN
OUTPUT_FILES	_list_of_text		XYZOUT
XYZIN           _pdb_file               ""
XYZOUT          _pdb_file               ""
DIR_XYZIN  	_default_dirs           ""
DIR_XYZOUT 	_default_dirs           ""
HKLIN 		_MTZ_file		""
DIR_HKLIN 	_default_dirs		""

IF_CELL			_logical	0
SPACE_GROUP     	_space_group    ""
CELL_1        		_cell_length   	""
CELL_2        		_cell_length   	""
CELL_3        		_cell_length 	""
CELL_4        		_cell_angle   	""
CELL_5        		_cell_angle   	""
CELL_6        		_cell_angle   	""
FROM_MTZ                _logical        0
PDBSET_NCODE            _pdbset_ncode           "CODE1"

IFXPLOR			_logical		0
IFOUT_XPLOR             _logical                0

NRENUMBER		_positiveint		1
EDIT_MODE,0		_pdbset_edit_mode	RENAME
RENUMBER_MODE,0		_pdbset_renumber	INIT
RENUMBER_INC,0		_int			0
RENUMBER_INIT,0		_int			1
RENUMBER_RANGE_1,0	_int			""
RENUMBER_RANGE_2,0	_int			""
RENUMBER_CHAIN,0	_text			""
RENUMBER_NEW_CHAIN,0	_text			""

IFBFACTOR               _logical                0

OUTPUT_CHAIN            _logical                0
OUTPUT_OCCUPANCY        _logical                0
OUTPUT_BFACTOR          _logical                0
OUTPUT_PICK             _logical                0
OUTPUT_SEL_ATOM         _text                   ""
OUTPUT_SEL_CHAIN        _text                   ""
OUTPUT_SEL_BFACT        _real                   99.0
OUTPUT_SEL_OCC          _real                   0.0 
EXCLUDE_HEADER          _logical                0
EXCLUDE_SIDE            _logical                0
EXCLUDE_WATER           _logical                0

NOUT_ATOMS              _positiveint             1
OUT_ATOM1,0             _text                   ""
OUT_ATOM2,0             _text                   ""
OUT_ATOM3,0             _text                   ""
OUT_ATOM4,0             _text                   ""
OUT_ATOM5,0             _text                   ""
NOUT_CHAINS              _positiveint             1
OUT_CHAIN1,0             _text                   ""
OUT_CHAIN2,0             _text                   ""
OUT_CHAIN3,0             _text                   ""
OUT_CHAIN4,0             _text                   ""
OUT_CHAIN5,0             _text                   ""
 
REPLACE_MODE,0          _pdbset_repl_mode       "REPLACE_RESIDUE"
REPLACE_RES,0           _text                   ""
WITH_RES,0              _text                   ""
IN_RES,0                _text                   ""
REPLACE_ATOM,0          _text                   ""
WITH_ATOM,0             _text                   ""
NREPLACE                _positiveint            1

SYMGEN_MODE             _pdbset_symgen_mode     "SYMGEN_SPACE"
SYMGEN_GRP              _space_group            ""
NSYMGEN                 _positiveint            1
SYMGEN,0                _text                   ""
NSYM_CHAIN_RENAME       _positiveint            0
NSYM_CHAIN_SYM,0        _int                    ""
NSYM_OLD_CHAIN,0        _text                   ""
NSYM_NEW_CHAIN,0        _text                   ""

TRANS_TYPE              _pdbset_trans_type      "NONE"
NCS_TRAN_INVERT         _logical                0
NCS_TRAN_ISFRACT        _pdbset_ncs_isfract     "ORTHOG"
NCS_ROT_TYPE            _pdbset_rot_type        "MATRIX"
R_11                    _real                   1.0
R_12                    _real                   0.0
R_13                    _real                   0.0
R_21                    _real                   0.0
R_22                    _real                   1.0
R_23                    _real                   0.0
R_31                    _real                   0.0
R_32                    _real                   0.0
R_33                    _real                   1.0
R_ALPHA                 _real                   0.0
R_BETA                  _real                   0.0
R_GAMMA                 _real                   0.0
R_OMEGA                 _real                   0.0
R_PHI                   _real                   0.0
R_KAPPA                 _real                   0.0
T_X                     _real                   0.0
T_Y                     _real                   0.0
T_Z                     _real                   0.0
RN_11,0                    _real                   1.0
RN_12,0                    _real                   0.0
RN_13,0                    _real                   0.0
RN_21,0                    _real                   0.0
RN_22,0                    _real                   1.0
RN_23,0                    _real                   0.0
RN_31,0                    _real                   0.0
RN_32,0                    _real                   0.0
RN_33,0                    _real                   1.0
TN_X,0                     _real                   0.0
TN_Y,0                     _real                   0.0
TN_Z,0                     _real                   0.0
NCS_INVERT,0         _logical                0
NCS_ISFRACT,0        _pdbset_ncs_isfract     "ORTHOG"

CUTOCC_CUTOFF           _real                   0.0