#
#
#     Copyright (C) 2014 Ronan Keegan
#
#     This code is distributed under the terms and conditions of the
#     CCP4 Program Suite Licence Agreement as a CCP4 Application.
#     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: shelxe4mr.def,v 1.16 2012/07/03 14:47:48 rmk65 Exp $
#CCP4I VERSION CCP4Interface 0.4
#CCP4I SCRIPT DEF shelxe4mr 
#CCP4I DATE  21/11/14 10:05:30
#CCP4I USER rmk

TITLE           _title_text                ""

INPUT_FILES     _list_of_text              "HKLIN SEQIN"
OUTPUT_FILES    _list_of_text              "HKLOUT XYZOUT"

HKLIN           _MTZ_file                  ""
DIR_HKLIN       _default_dirs              ""
XYZIN   	_pdb_file                  ""
DIR_XYZIN	_default_dirs              ""

HKLOUT          _MTZ_file                  ""
DIR_HKLOUT      _default_dirs              ""
XYZOUT		_pdb_file                  ""
DIR_XYZOUT	_default_dirs              ""

F               _mtz_label_f               ""
SIGF            _mtz_label_sig             ""
FreeR_flag      _mtz_label_freer           ""

SOLVENT         _fraction                  ""
TRACE_NCYCLES   _positiveint               4
NCYCLES         _positiveint               20

SPACE_GROUP             _space_group            ""
CELL                    _logical                0
CELL_1                  _positivereal           ""
CELL_2                  _positivereal           ""
CELL_3                  _positivereal           ""
CELL_4                  _positivereal           ""
CELL_5                  _positivereal           ""
CELL_6                  _positivereal           ""

SPACE_GROUP_PDB     	_space_group    ""
CELL_PDB_1      	_cell_length   	""
CELL_PDB_2     		_cell_length   	""
CELL_PDB_3     		_cell_length 	""
CELL_PDB_4     		_cell_angle   	""
CELL_PDB_5     		_cell_angle   	""
CELL_PDB_6     		_cell_angle   	""