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Syntax

COUP <couplings-statement> END
<COUPLINGS-statement>:=
     ASSIgn <sel> <sel> <sel> <sel>
                  [<sel> <sel> <sel> <sel>]
                   <real>   <real>  [<real>  <real>]
                    atom i   atom j   atom k   atom l   J-obs  J-err
                     ! optional second set of selections and
		     ! observations is for degenerate classes
     CLASs <name> ! Starts a new class. Applies to all
                     ! ASSIgn, TYPE, FORCe, and FLAT entries until
                     ! another CLASS entry is issued.
     COEFficients <real> <real> <real> <real> !
                     ! Set the Karplus curve coefficients
                     ! A, B, C and the Karplus curve phase
                     ! P (in that order) for this class
                     ! P is measured in degrees
      CV=<integer> ! select partition number for
                     ! cross-validation
      DEGEneracy <1 | 2> ! Set the number of couplings
                     ! to be averaged for each observation
                     ! in this class (default: 1)
      FORCe <real> [<real>] ! force constant(s) for all
                     ! assignments in the
                     ! current class. (default: 50, 10)
      NREStraints <integer> ! number of slots for J coupling
                 ! restraints to allocate in memory (default: 200)
      PARTition=<integer> ! number of partitions for complete
                     ! cross-validation
      POTEntial <SQUAre | HARMonic> ! use J-err or not
      PRINt THREshold <real> <ALL | CLASs <name>> ! prints
                     ! J coupling violations
                     ! greater than the specified value (in Hz)
      RESEt    ! erases the J coupling assignment table,
                     ! but keeps NREStrants the same.
Xplor-NIH 2024-09-13