# Copyright (c) 2002-08 Peter Guntert. All rights reserved.
## 7MACROS: habas - CYANA macro
##
## Parameters: range=<integer range>          (default: <all residues>)
##             angles=<string>                (default: CHI1)
##             tfcut=<real>                   (default: 0.0)
##             continue
##
## Performs for all amino acid residues in the given range grid searches
## comprising the backbone dihedral angles f, y and the given side-chain
## angles. To specify more than one side-chain angle, the names must be
## given, separated by blanks and enclosed in double quotes. If the cutoff
## value for the local, fragment-based target function, fmax, is positive,
## then all conformations with a local target function value below fmax will
## be considered as allowed. Otherwise, a conformation will be allowed if no
## single restraint violation exceeds the corresponding cutoff value defined
## by the variables soft_upl, soft_lol, etc. Unless the continue option is
## set, the allowed ranges of dihedral angles will be initialized to allow
## all possible angle values before the grid searches are started.
## This macro provides the functions of the former Habas program (Guntert et
## al., 1989). The results include dihedral angle restraints and, if
## possible, stereospecific assignments for the diastereotopic groups in the
## fragment.
##
## habas angles="CHI1 CHI2*" tfcut=0.05
## Perform grid searches for all amino acid residues including the dihedral
## angles f, y, c1 and c2. Allow conformations with local target function
## values up to 0.05.

var echo ires rna rnu aas

syntax $macro:range=@ii=$rnum(1)..$rnum(nr) angles=*=CHI1 tfcut=@r=0.0 continue

echo:=off

aas:='LEU GLY ALA VAL ILE PRO SER THR GLU ASP GLN ASN LYS ARG HIS PHE TYR TRP MET CYS'

print
if (.not.continue) grid memory A=.true. selection=*
do ires 1 nr
  rnu=rnum(ires); rna=rnam(ires)
  if (rnu.ge.range(1) .and. rnu.le.range(2) .and. index(aas,rna(1:3)).gt.0) then
    print "    $rna $rnu:"
    stereoassign "PHI $angles PSI $rnu - METHYL" tfcut=$tfcut
    print
  end if
end do
grid aco multiple