# Copyright (c) 2002-08 Peter Guntert. All rights reserved.
## 7MACROS: seqplot - CYANA macro
##
## Parameters: file=<filename>.ps             (default: seqplot.ps)
##
## Analyses the upper limit distance restraints and draws a sequence plot in
## Postscript format.
## The first three lines below the amino acid sequence represent torsion
## angle restraints for the backbone torsion angles f and y, and for the
## side-chain torsion angle c1. For f and y a triangle pointing upwards
## indicates a restraint that allows the torsion angle to take the values
## observed in an ideal a-helix (f = -57, y = -47) or 310-helix (f = -60, y =
## -30); a triangle pointing downwards indicates compatibility with an ideal
## parallel or antiparallel b-strand (f = -119, y = 113 or f = -139, y = 135,
## respectively; Schultz & Schirmer, 1979); a restraint represented by a star
## encloses conformations of both a and b secondary structure types; and a
## filled circle marks a restraint that excludes the torsion angle values of
## these regular secondary structure elements. Torsion angle restraints for
## c1 are depicted by filled squares of three different decreasing sizes,
## depending on whether they allow for one, two, or all three of the
## staggered rotamer positions c1 = -60, 60, 180. Torsion angle restraints
## for c1 that excl
## This command should be executed before distance modify because many of the
## intra-residual and short-range distance restraints will be removed by
## distance modify because the do not effectively restrict the conformation.

var xx yy dx dy dyy dyy1 rl lines xp yp aa linew base abase border i j l d istop ipos
var info echo font_number font_res font_border

syntax $macro:file=@f.ps=seqplot.ps


subroutine rescode string var
var olc tlc i
olc:='LGAVIPSTEDQNKRHFYWMC'
tlc:='LEU GLY ALA VAL ILE PRO SER THR GLU ASP GLN ASN LYS ARG HIS PHE TYR TRP MET CYS'
string:='$string'
if (lenstr(string).eq.1) then
  i=4*(index(olc,string)-1)+1
  if (i.ge.1) then
    $var:=$tlc(i:i+2)
  else
    $var:=?
  end if
else
  i=(index(tlc,string(1:3))+3)/4
  if (i.ge.1) then
    $var:=$olc(i:i)
  else
    $var:=?
  end if
end if
end


subroutine c_line dist x1 y1 x2
if (nseldis.gt.0) then
  linew=32.0/seldis**2
  plot linewidth=$linew
#  if (linew.eq.2 .and. seldis.le.dist) then
#    linew=6
#    plot linewidth=$linew
#  else if (linew.eq.6 .and. seldis.gt.dist) then
#    linew=2
#    plot linewidth=$linew
#  end if
  y1=y1+linew/2.0
  plot line $x1 $y1 $x2 $y1
end if
end


subroutine d_line ilin ilen
var last
if (nseldis.gt.0) then
  if (i.gt.istop(ilin) .or. base(ilin).ge.abase(ilin)+14) base(ilin)=abase(ilin)
  last=min(nr,(l+1)*rl)
  if (i+ilen-1.gt.last) then
    plot line $xp $base(ilin) ${xp+(last-i+1)*dx} $base(ilin)
    plot line ${xx+dx} ${base(ilin)-dy} ${xx+(ilen+i-last)*dx} ${base(ilin)-dy}
  else
    plot line $xp $base(ilin) ${xp+ilen*dx} $base(ilin)
  end if
#   if (base.eq.abase) istop(ilin)=i+ilen
  istop(ilin)=i+ilen
  base(ilin)=base(ilin)+2
end if
end


subroutine star x y size type
  x=$x; y=$y; size=$size*dx/11.0
  if (type.eq.1) then
    plot polygon x y+size x-0.866*size y-0.5*size x+0.866*size y-0.5*size
  else if (type.eq.2) then
    plot polygon x y-size x+0.866*size y+0.5*size x-0.866*size y+0.5*size
  else if (type.eq.3) then
#    size=size*0.87
    plot polygon x y+size x-0.866*size y-0.5*size x+0.866*size y-0.5*size
    plot polygon x y-size x+0.866*size y+0.5*size x-0.866*size y+0.5*size
  else if (type.eq.4) then
    size=size*0.75
#    size=size*0.64
    plot arc $x $y $size
  else
    size=size*0.75
    plot rectangle ${x-size} ${y-size} ${x+size} ${y+size}
  end if
end


info:=none; echo:=off

plot ps $file

linew=2
plot linewidth=$linew

rl=40 #resid per line
border=8
dx=11
dy=225
dyy1=15
dyy=20
font_number=7
font_res=14
font_border=10

if (nr.gt.120) then
  dx=7.33
  font_res=10.5
  rl=60
end if
if (nr.gt.180) then
  dx=5.5
  font_res=7
  rl=80
end if

lines=nr/rl
if (mod(nr,rl).ne.0) lines=lines+1
xx=-210
yy=340
#lines=1
do l 1 10
  istop(l)=0
  base(l)=0
end do
do l 0 lines-1
  do i 1 10
    base(i)=base(i)-dy
  end do
  plot font=Times textsize=$font_border align=right
  yp=yy-l*dy-dyy1
#  plot text ${xx-border} $yp @Sf
#  yp=yp-dyy1
#  plot text ${xx-border} $yp @Sy
#  yp=yp-dyy1
#  plot text ${xx-border} $yp @Sc@N@^1
#  yp=yp-dyy
  plot text ${xx-border} $yp @id@N@vNN@N(@ii@N,@ii@N+1)
  yp=yp-dyy1
  plot text ${xx-border} $yp @id@N@v@Sa@TN@N(@ii@N,@ii@N+1)
  yp=yp-dyy1
  plot text ${xx-border} $yp @id@N@v@Sb@TN@N(@ii@N,@ii@N+1)
  yp=yp-dyy
  plot text ${xx-border} $yp @id@N@vNN@N(@ii@N,@ii@N+2)
  abase(1)=$yp
  yp=yp-dyy
  plot text ${xx-border} $yp @id@N@v@Sa@TN@N(@ii@N,@ii@N+2)
  abase(2)=$yp
  yp=yp-dyy
  plot text ${xx-border} $yp @id@N@v@Sa@TN@N(@ii@N,@ii@N+3)
  abase(3)=$yp
  yp=yp-dyy
  plot text ${xx-border} $yp @id@N@v@Sab@T@N(@ii@N,@ii@N+3)
  abase(4)=$yp
  yp=yp-dyy
  plot text ${xx-border} $yp @id@N@v@Sa@TN@N(@ii@N,@ii@N+4)
  abase(5)=$yp
  plot font=Courier textsize=$font_res align=center

  do i l*rl+1 min(nr,(l+1)*rl)
    #print "    Residue $rnam(i) $rnum(i)"
    ipos=i-(l*rl)
    xp=xx+ipos*dx
    yp=yy-l*dy
    rescode $rnam(i) aa
    if ('$aa'.ne.'?') then
      plot text $xp $yp $aa
      if (mod(i,10).eq.0) then
        plot font=Times textsize=$font_number
        plot text $xp ${yp+15} $rnum(i)
        plot font=Courier textsize=$font_res
      end if
      plot border=off fill=1
#      do jj ifird(i) ifird(i+1)-1
#        j=idord(jj)
#        d=dnam(j)
#        if (acoviol(j,0.0).ge.0.0) then
#          if (d.eq.'PHI') then
#            ta=min(acoviol(j,-57.0),acoviol(j,-60.0))
#            tb=min(acoviol(j,-139.0),acoviol(j,-119.0))
#            star xp yp-dyy1 5 $if(ta.le.0.0,if(tb.le.0.0,3,1),if(tb.le.0.0,2,4))
#          else if (d.eq.'PSI') then
#            ta=min(acoviol(j,-47.0),acoviol(j,-30.0))
#            tb=min(acoviol(j,135.0),acoviol(j,113.0))
#             ta=acoviol(j,-47.0)
#            tb=acoviol(j,125.0)
#            star xp yp-2*dyy1 5 $if(ta.le.0.0,if(tb.le.0.0,3,1),if(tb.le.0.0,2,4))
#          else if (d.eq.'CHI1') then
#            size=6
#            if (acoviol(j,-60.0).le.0.0) size=size-1.2
#            if (acoviol(j,60.0).le.0.0) size=size-1.2
#            if (acoviol(j,180.0).le.0.0) size=size-1.2
#            star xp yp-3*dyy1 $if(size.eq.6,5,size) $if(size.eq.6,4,5)
#          end if
#        end if
#      end do
      plot border=on fill=0
      if (i.lt.nr) then
#        yp=yp-3*dyy1-dyy
        yp=yp-dyy1
        distance select "H HN $rnum(i), H HN $rnum(i+1)"
        c_line 3.6 $xp $yp ${xp+dx}
        yp=yp-dyy1
        distance select "HA* QA $rnum(i), H HN $rnum(i+1)"
        c_line 3.0 $xp $yp ${xp+dx}
        yp=yp-dyy1
        distance select "HB* QB $rnum(i), H HN $rnum(i+1)"
        c_line 3.6 $xp $yp ${xp+dx}
        if (i.le.nr-2) then
          plot linewidth=1
          yp=yp-dyy
          distance select "H HN $rnum(i), H HN $rnum(i+2)"
          d_line 1 2
          yp=yp-dyy
          distance select "HA* QA $rnum(i), H HN $rnum(i+2)"
          d_line 2 2
          if (i.le.nr-3) then
            yp=yp-dyy
            distance select "HA* QA $rnum(i), H HN $rnum(i+3)"
            d_line 3 3
            yp=yp-dyy
            distance select "HA* QA $rnum(i), HB* QB $rnum(i+3)"
            d_line 4 3
            if (i.le.nr-4) then
              distance select "HA* QA $rnum(i), H HN $rnum(i+4)"
              d_line 5 4
            end if
          end if
          plot linewidth=$linew
        end if
      end if
    end if
  end do
end do
distance select "*, *"

plot close
print "    Plot file \"$file\" written."