#
#     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 1.2
#CCP4I SCRIPT DEF watertidy
#CCP4I USER ccb

TITLE		_title_text		""
INPUT_FILES	_text			XYZIN
OUTPUT_FILES	_text			XYZOUT

XYZIN           _pdb_file               ""
DIR_XYZIN  	_default_dirs           ""
XYZOUT          _pdb_file               ""
DIR_XYZOUT 	_default_dirs           ""

FIRST_SHELL     _positiveint    	1
LAST_SHELL      _positiveint    	3
SYMM_MODE       _watertidy_symm_mode    "SPGRP"
SPACE_GROUP     _space_group            ""

NSYMM           _int                    1
SYMOP,0         _text                   ""

N_ATOM_RADII	_positiveint		6
ATOMTYPE,0	_text			""
ATOMRADIUS,0	_positivereal		""
ATOMTYPE,1	_text			CA
ATOMRADIUS,1	_positivereal		1.5
ATOMTYPE,2	_text			C
ATOMRADIUS,2	_positivereal		1.5
ATOMTYPE,3	_text			N
ATOMRADIUS,3	_positivereal		1.5
ATOMTYPE,4	_text			O
ATOMRADIUS,4	_positivereal		1.5
ATOMTYPE,5	_text			SG
ATOMRADIUS,5	_positivereal		1.5
ATOMTYPE,6	_text			OW
ATOMRADIUS,6	_positivereal		1.5

NHOST_CHAIN     _positiveint            1
CHAIN_ID,0      _text                   ""
CHAIN_RES_1,0	_res_id			""
CHAIN_RES_2,0	_res_id			""
WATIN_ID        _text                   ""
WATOUT_ID,0     _text                   ""

OUTPUT_MODE     _text                   "DISTOUT"

ACCEPTORS       _text                   ""
HBOND           _positiveint            ""
OCCW            _real                   0.01