cyanalib                 # read standard library
read seq $name.seq       # read protein sequence

peaks      := n15no,c13no,c13noar           # names of peak lists 
prot       := bc019267            # names of proton lists
tolerance  := 0.03, 0.03, 0.4        # chemical shift tolerances (ppm);
                                     # order: 1H(a), 1H(b), 13C/15N(a), 13C/15N(b)
#cal       := 3.0E7, 7.0E8, 3.0E8    # calibration constants (will be determined
                                     # automatically by CANDID, if commented out)


subroutine ANNEAL                                # subroutine for structure calculation
  var n
 
   ./init                                     # read init.cya file
   read upl cycle$cycle.upl                       # NOE upper distance limits from CANDID
#  read upl hbonds.upl append                    # additional upper distance limits
#  read lol hbonds.lol append                    # additional lower distance limits
  read aco $name.aco                              # angle constraints
#  ssbond 179-214                                 # disulfide bond
  seed=43948                                      # random number generator seed
  n=100                                          # number of start conformers
  nproc=4
  if (def('nproc')) n=nint(real(n)/nproc)*nproc  # adapt to a multiple of number of CPUs
  calc_all structures=n steps=10000              # structure calculation
  overview cycle$cycle structures=20 cor         # write overview file and coordinates
end


candid peaks=$peaks prot=$prot calculation=ANNEAL