6CYANA: structures validate - CYANA command

Parameters: spectra=<filename>                                          (required)
            atoms=<selection>                                           (default: *)
            expon=<integer>                                             (default: 6)
            error_function=lin4|lin6|log4|pol4|pol6|sat1|sat2|sat3|one  (default: sat1)
            weight_mode=trad|one|no_info|no_OP|equal|density|dist       (default: trad)
            peak_mode=all|no_unpred|no_missing|no_match|match_only|long (default: all)
            random
            raw_intensity

Validates a structure bundle against an NMR spectrum. The spectrum <spectra> must
already have been read using the command 'read raw'. A spectrum of this type will
be simulated based on the structure bundle. If a spectrum is of the type
Caro-NOESY, for example, the appropriate C atom selection must be provided via
<atoms>. The exponent <expon> is used in the calibration of inter-atomic distances
from the experimental peak intensities.

<error_function> determines the shape of the penalty function that is applied to
deviations between structure-based and experimental distances, <weight_mode>
determines what information is included in the individual peaks' weighting factors.
<peak_mode> states what groups of peaks are considered during the calculation of
the final validation metric. If <random> is used, a random structure bundle with
the target structure's radius of gyration is created, and later peaks are filtered
out if they were assigned to the same peak category for both the random and the
target structure. <raw_intensity> means that experimental peak intensities are
not corrected for peak overlap.

See also: read spectrum, structure val_complete, structure clear_spectra,
          structure remove_int
