# Copyright (c) 2002-08 Peter Guntert. All rights reserved.
## 7MACROS: shifttable - CYANA macro
##
## Parameters: columns=<string>               (default: H,HA*,HB*,~H*)
##             digits=<integer>               (default: 2)
##             full
##
## Prints a table of chemical shift values of selected atoms grouped in the given
## <columns>, specified as a comma-separated list of atom names, which may contain
## wildcards. Optionally, the atom name for a column may be be preceded by '~' to
## indicate that the atom name should be printed in front of every chemical shift
## value. In the case of hydrogen atoms, chemical shifts of the corresponding pseudo
## atoms are printed as well. Chemical shifts from one residue are printed in a row.
## Chemical shifts of atoms included in one column are not reprinted again in a later
## column. For hydrogen chemical shifts the number of <digits> after the decimal point
## can be specified. One digit less is used for chemical shifts for other atoms, e.g.
## carbons and nitrogens. If the option 'full' is set, then also empty rows and
## columns that do not contain chemical shift values are printed.

var col cw i iter j j1 k l m n names qcol s str str2 str3 used w

syntax columns=*=H,HA*,HB*,~H* digits=@i=2 full

n=length('columns')
do k 1 n
  col='$columns(k)'
  names(k)=col(1:1).eq.'~'
  if (names(k)) columns(k):=$col(2:)
end do

do iter 1 2
  if (iter.eq.1) then
    do k 1 n
      cw(k)=0
      if (full) cw(k)=lenstr('$columns(k)')
    end do
  else
    str:=Residue
    str2:=-------
    l=9
    do k 1 n
      w=cw(k)
      if (w.gt.0) then
    	l=l+3		       
    	str(l:l+w-1):=$columns(k)
	do i l l+w-1
    	  str2(i:i):="-"
	end do
    	l=l+w-1 	       
      end if
    end do
    if (l.le.9) return
    print
    print "    $str"
    print "    $str2"
  end if
  do i 1 nr
    s:=$rnam(i)
    str:="$s(1:3) $rnum(i)"
    l=9
    used:=
    j1=ifira(i)
    do j j1 ifira(i+1)-1
      used(j-j1+1)=.false.
    end do
    do k 1 n
      col='$columns(k)'
      qcol=col
      if (col(1:1).eq.'H') qcol='Q'//col(2:)
      str3:=
      do j j1 ifira(i+1)-1
        s=shift(j,1)
        if (s.lt.990.0 .and. asel(j) .and. (match(anam(j),col) .or. match(anam(j),qcol)) .and..not.used(j-j1+1)) then
	  used(j-j1+1)=.true.
          if (element(j).le.1) then
            str2:=$s(F${digits+3}.$digits)
          else
            str2:=$s(F$max(5,digits+3).$max(1,digits-1))
          end if
	  if (names(k)) str2:=$anamo(j) $str2
          if ('$str3'.eq.' ') then
            str3:=$str2
          else if (.not.names(k)) then
            str3:=$str3/$str2
	  else
            str3:=$str3, $str2
          end if 
        end if 
      end do
      w=cw(k)
      if (iter.eq.1) then
        str2='$str3'
        cw(k)=max(w,lenstr(str2))
      else if (w.gt.0) then
        l=l+3
        str(l:l+w-1):=$str3
        l=l+w-1
      end if
    end do
    if (iter.eq.2 .and. (full .or. '$str(9:)'.ne.' ')) then
      print "    $str"
    end if
  end do
end do
print