#CCP4I VERSION CCP4Interface 1.3.8
#CCP4I SCRIPT DEF phaser_TNCS
#CCP4I DATE 26/11/02
#CCP4I USER airlie

#lists for ccp4 input and output files, in scripts/phaser_TNCS.script
INPUT_FILES                     _list_of_text                  ""
OUTPUT_FILES                    _list_of_text                  ""
MTZOUT_FILE                     _text                          ""
SUM_FILE                        _text                          ""

#BINS
TOG_BINS                        _logical                       0
BINS_L                          _positiveint                   6
BINS_H                          _positiveint                   50
BINS_W                          _positiveint                   500

#CELL
TOG_CELL                        _logical                       0
CELL_1                          _cell_length                   ""
CELL_2                          _cell_length                   ""
CELL_3                          _cell_length                   ""
CELL_4                          _cell_angle                    ""
CELL_5                          _cell_angle                    ""
CELL_6                          _cell_angle                    ""

#COMPOSITION
SCATTERING                      _composition_option            COMPONENT
#component
N_COMPONENT                     _positiveint                   1
PROTDNA,0                       _protnucleic                   PROTEIN
PROTDNA,1                       _protnucleic                   PROTEIN
COMP_OPTION,0                   _mwseqnres_option              FASTA
COMP_OPTION,1                   _mwseqnres_option              FASTA
MW,0                            _positiveint                   ""
MW,1                            _positiveint                   ""
ASYM,0                          _positiveint                   1
ASYM,1                          _positiveint                   1
COMP_FILE,0                     _seq_file                      ""
COMP_FILE,1                     _seq_file                      ""
DIR_COMP_FILE,0                 _default_dirs                  ""
DIR_COMP_FILE,1                 _default_dirs                  ""
COMP_NRES,0                     _positiveint                   ""
COMP_NRES,1                     _positiveint                   ""
#solvent
SCATTERING_SOLVENT              _positivereal                  ""

#DEBUG
TOG_DEBUG                       _logical                       0

#HKLIN
HKLIN_MAIN                      _MTZ_file                      ""
DIR_HKLIN_MAIN                  _default_dirs                  ""
F                               _mtz_label_f                   ""
SIGF                            _mtz_label_sig                 ""
I                               _mtz_label_j                   ""
SIGI                            _mtz_label_sig                 ""
TOG_INTENSITY_OPTION            _logical                       1

#HKLOUT
TOG_HKLOUT                      _logical                       0
HKLOUT_ONOFF                    _onoff                         ON

#JOBS
TOG_NJOBS                       _logical                       0
NJOBS                           _positiveint                   4 

#LABIN
LABIN_MAIN                      _text                          "F SIGF"

#MACA
TOG_ANISO                       _logical                       0
MACA_PROTOCOL                   _macro_protocol                DEFAULT
N_MACA                          _positiveint                   1
MACA_ANIS,0                     _onoff                         ON
MACA_BINS,0                     _onoff                         ON
MACA_SOLK,0                     _onoff                         OFF
MACA_SOLB,0                     _onoff                         OFF
MACA_NCYC,0                     _positiveint                   50 

#MACT
TOG_MACT                        _logical                       0
MACT_PROTOCOL                   _macro_protocol                DEFAULT
N_MACT                          _positiveint                   1
MACT_ROT,0                      _onoff                         ON
MACT_TRA,0                      _onoff                         ON
MACT_VAR,0                      _onoff                         ON
MACT_NCYC,0                     _positiveint                   50 

#OUTLIER
TOG_OUTLIER                     _logical                       0
OUTLIER_OPTION                  _onoff                         ON
OUTLIER_PROB                    _fraction                      0.000001

#RESHARPEN
TOG_RESHARPEN                   _logical                       0
RESHARPEN_PERC                  _positivereal                  100

#RESOLUTION
TOG_RESOLUTION                  _logical                       0
RESOLUTION_DMAX                 _positivereal                  ""
RESOLUTION_DMIN                 _positivereal                  ""
RESOLUTION_DMIN_MR              _positivereal                  "" 
TOG_RESOLUTION_AUTO             _logical                       0
RESOLUTION_AUTO_DMAX            _positivereal                  ""
RESOLUTION_AUTO_DMIN            _positivereal                  ""

#ROOT
ROOT                            _text                          ""
FILENAME_ROOT                   _text                          ""

#SPACEGROUP
TOG_SPACEGROUP                  _logical                       0
FILE_SPACEGROUP                 _space_group                   ""
TEST_SPACEGROUP                 _laue_space_group              ""
SPACGROUP_NUMBER                _space_groups                  ""

#TITLE
TITLE                           _title_text                    ""

#VERBOSE
TOG_VERBOSE                     _logical                       0

#TNCS
TOG_TNCS_USE                    _logical                       0
TNCS_USE                        _onoff                         ON
TOG_TNCS_NMOL                   _logical                       0
TNCS_NMOL                       _positiveint                   2
TOG_TNCS_ROT_ANGLE              _logical                       0
TNCS_ROT_ANGLE_X                _real                          0                 
TNCS_ROT_ANGLE_Y                _real                          0                 
TNCS_ROT_ANGLE_Z                _real                          0                 
TOG_TNCS_ROT_RANGE              _logical                       0                 
TNCS_ROT_RANGE                  _real                          ""                 
TOG_TNCS_ROT_SAMPLING           _logical                       0                 
TNCS_ROT_SAMPLING               _real                          ""                 
TOG_TNCS_TRA_VECTOR             _logical                       0                 
TNCS_TRA_VECTOR_X               _real                          ""                 
TNCS_TRA_VECTOR_Y               _real                          ""                 
TNCS_TRA_VECTOR_Z               _real                          ""                 
TOG_TNCS_VAR_RMSD               _logical                       0             
TNCS_VAR_RMSD                   _real                          0.4                
TOG_TNCS_VAR_FRAC               _logical                       0                 
TNCS_VAR_FRAC                   _real                          1.0                
TOG_TNCS_PATT_RESO              _logical                       0                 
TNCS_PATT_HIRES                 _real                          5                  
TNCS_PATT_LORES                 _real                          10                 
TOG_TNCS_PATT_PERCENT           _logical                       0                 
TNCS_PATT_PERCENT               _real                          20                
TOG_TNCS_PATT_DISTANCE          _logical                       0                 
TNCS_PATT_DISTANCE              _real                          15                 


