#
#     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 0.20
#CCP4I SCRIPT DEF superpose
#CCP4I DATE  25/02/99 16:05:30
#CCP4I USER lizp

INPUT_FILES 	_list_of_text		"XYZIN1 XYZIN2"
OUTPUT_FILES	_list_of_text		XYZOUT

SUPERPOSE_MODE	_superpose_mode		FIT
RUN_PDBMERGE     _logical		0

XYZIN1 		_pdb_file               ""
DIR_XYZIN1  	_default_dirs           ""
XYZIN2 		_pdb_file               ""
DIR_XYZIN2  	_default_dirs           ""
XYZOUT		_pdb_file		""
DIR_XYZOUT	_default_dirs		""
TOPOUT		_pdb_file		""
DIR_TOPOUT	_default_dirs		""

TITLE  		_title_text     	""

N_MATCHS	_positiveint		1
FIT_SEL_MODE,0	_superpose_sel_mode	RES
FIT_ATOM_1,0	_positiveint		""
FIT_ATOM_2,0	_positiveint		""
FIT_ATOML_1,0	_positiveint		""
FIT_ATOML_2,0	_positiveint		""
RES_MODE,0	_superpose_res_mode	CA
FIT_RES_1,0	_res_id			""
FIT_RES_2,0	_res_id			""
FIT_CHAIN,0	_chain_id		""
MATCH_ATOM_1,0	_positiveint		""
MATCH_ATOM_2,0	_positiveint		""
MATCH_ATOML_1,0	_positiveint		""
MATCH_ATOML_2,0	_positiveint		""
MATCH_RES_1,0	_res_id			""
MATCH_RES_2,0	_res_id			""
MATCH_CHAIN,0	_chain_id		""
MATCH_MODE,0	_superpose_match_mode	EQUIV

IFOUTPUTXYZ	_logical		1
IFOUTPUTRMS	_logical		0
IFOUTPUTDELTAS	_logical		0

IFRADIUS	_logical		0
SUPERPOSE_RADIUS_MODE	_superpose_radius_mode  CENTROID
RADIUS_CUTOFF	_positivereal		""
RADIUS_X	_real			""
RADIUS_Y	_real			""
RADIUS_Z	_real			""

ROTATE_ALPHA	_angle			""
ROTATE_BETA	_angle			""
ROTATE_GAMMA	_angle			""
TRANSLATE_X	_real			""
TRANSLATE_Y	_real			""
TRANSLATE_Z	_real			""

TOP_MATCH_MODE	_superpose_top_match_mode  AUTO
TOP_MATCH_RATE1	_fraction		0.5
TOP_MATCH_RATE2 _fraction		0.5
TOP_MATCH_NSECSTR _positiveint		5

# parameters for SSM atom selection
SSM_MOVING      _text                   "-all"
SSM_FIXED       _text                   "-all"
SOURCE_CHN      _text                   ""
SOURCE_NUMR1     _positiveint            ""
SOURCE_NUMR2     _positiveint            ""
SOURCE_ANAME    _text                   ""
SOURCE_ELEM     _text                   ""
TARGET_CHN      _text                   ""
TARGET_NUMR1     _positiveint            ""
TARGET_NUMR2     _positiveint            ""
TARGET_ANAME    _text                   ""
TARGET_ELEM     _text                   ""

#parameters for GESAMT atom selection
GES_MOVING      _text                   "(all)"
GES_FIXED       _text                   "(all)"