493 lines
12 KiB
Awk
493 lines
12 KiB
Awk
BEGIN {
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macros = "/usr/bwk/chem/chem.macros" # CHANGE ME!!!!!
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macros = "/dev/null" # since originals are lost
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pi = 3.141592654
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deg = 57.29578
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setparams(1.0)
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set(dc, "up 0 right 90 down 180 left 270 ne 45 se 135 sw 225 nw 315")
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set(dc, "0 n 30 ne 45 ne 60 ne 90 e 120 se 135 se 150 se 180 s")
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set(dc, "300 nw 315 nw 330 nw 270 w 210 sw 225 sw 240 sw")
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}
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function init() {
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printf ".PS\n"
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if (firsttime++ == 0) {
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printf "copy \"%s\"\n", macros
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printf "\ttextht = %g; textwid = .1; cwid = %g\n", textht, cwid
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printf "\tlineht = %g; linewid = %g\n", lineht, linewid
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}
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printf "Last: 0,0\n"
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RING = "R"; MOL = "M"; BOND = "B"; OTHER = "O" # manifests
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last = OTHER
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dir = 90
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}
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function setparams(scale) {
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lineht = scale * 0.2
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linewid = scale * 0.2
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textht = scale * 0.16
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db = scale * 0.2 # bond length
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cwid = scale * 0.12 # character width
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cr = scale * 0.08 # rad of invis circles at ring vertices
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crh = scale * 0.16 # ht of invis ellipse at ring vertices
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crw = scale * 0.12 # wid
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dav = scale * 0.015 # vertical shift up for atoms in atom macro
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dew = scale * 0.02 # east-west shift for left of/right of
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ringside = scale * 0.3 # side of all rings
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dbrack = scale * 0.1 # length of bottom of bracket
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}
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{ lineno++ }
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/^(\.cstart)|(begin chem)/ { init(); inchem = 1; next }
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/^(\.cend)|(end)/ { inchem = 0; print ".PE"; next }
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/^\./ { print; next } # troff
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inchem == 0 { print; next } # everything else
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$1 == "pic" { shiftfields(1); print; next } # pic pass-thru
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$1 ~ /^#/ { next } # comment
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$1 == "textht" { textht = $NF; next }
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$1 == "cwid" { cwid = $NF; next }
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$1 == "db" { db = $NF; next }
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$1 == "size" { if ($NF <= 4) size = $NF; else size = $NF/10
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setparams(size); next }
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{ print "\n#", $0 } # debugging, etc.
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{ lastname = "" }
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$1 ~ /^[A-Z].*:$/ { # label; falls thru after shifting left
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lastname = substr($1, 1, length($1)-1)
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print $1
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shiftfields(1)
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}
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$1 ~ /^\"/ { print "Last: ", $0; last = OTHER; next }
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$1 ~ /bond/ { bond($1); next }
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$1 ~ /^(double|triple|front|back)$/ && $2 == "bond" {
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$1 = $1 $2; shiftfields(2); bond($1); next }
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$1 == "aromatic" { temp = $1; $1 = $2; $2 = temp }
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$1 ~ /ring|benz/ { ring($1); next }
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$1 == "methyl" { $1 = "CH3" } # left here as an example
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$1 ~ /^[A-Z]/ { molecule(); next }
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$1 == "left" { left[++stack] = fields(2, NF); printf("Last: [\n"); next }
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$1 == "right" { bracket(); stack--; next }
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$1 == "label" { label(); next }
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/./ { print "Last: ", $0; last = OTHER }
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END { if (firsttime == 0) error("did you forget .cstart and .cend?")
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if (inchem) printf ".PE\n"
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}
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function bond(type, i, goes, from) {
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goes = ""
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for (i = 2; i <= NF; i++)
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if ($i == ";") {
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goes = $(i+1)
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NF = i - 1
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break
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}
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leng = db
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from = ""
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for (cf = 2; cf <= NF; ) {
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if ($cf ~ /(\+|-)?[0-9]+|up|down|right|left|ne|se|nw|sw/)
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dir = cvtdir(dir)
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else if ($cf ~ /^leng/) {
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leng = $(cf+1)
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cf += 2
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} else if ($cf == "to") {
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leng = 0
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from = fields(cf, NF)
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break
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} else if ($cf == "from") {
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from = dofrom()
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break
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} else if ($cf ~ /^#/) {
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cf = NF+1
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break;
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} else {
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from = fields(cf, NF)
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break
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}
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}
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if (from ~ /( to )|^to/) # said "from ... to ...", so zap length
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leng = 0
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else if (from == "") # no from given at all
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from = "from Last." leave(last, dir) " " fields(cf, NF)
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printf "Last: %s(%g, %g, %s)\n", type, leng, dir, from
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last = BOND
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if (lastname != "")
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labsave(lastname, last, dir)
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if (goes) {
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$0 = goes
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molecule()
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}
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}
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function dofrom( n, s) {
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cf++ # skip "from"
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n = $cf
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if (n in labtype) # "from Thing" => "from Thing.V.s"
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return "from " n "." leave(labtype[n], dir)
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if (n ~ /^\.[A-Z]/) # "from .V" => "from Last.V.s"
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return "from Last" n "." corner(dir)
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if (n ~ /^[A-Z][^.]*\.[A-Z][^.]*$/) # "from X.V" => "from X.V.s"
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return "from " n "." corner(dir)
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return fields(cf-1, NF)
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}
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function bracket( t) {
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printf("]\n")
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if ($2 == ")")
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t = "spline"
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else
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t = "line"
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printf("%s from last [].sw+(%g,0) to last [].sw to last [].nw to last [].nw+(%g,0)\n",
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t, dbrack, dbrack)
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printf("%s from last [].se-(%g,0) to last [].se to last [].ne to last [].ne-(%g,0)\n",
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t, dbrack, dbrack)
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if ($3 == "sub")
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printf("\" %s\" ljust at last [].se\n", fields(4,NF))
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}
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function molecule( n, type) {
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n = $1
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if (n == "BP") {
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$1 = "\"\" ht 0 wid 0"
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type = OTHER
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} else {
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$1 = atom(n)
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type = MOL
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}
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gsub(/[^A-Za-z0-9]/, "", n) # for stuff like C(OH3): zap non-alnum
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if ($2 == "")
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printf "Last: %s: %s with .%s at Last.%s\n", \
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n, $0, leave(type,dir+180), leave(last,dir)
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else if ($2 == "below")
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printf("Last: %s: %s with .n at %s.s\n", n, $1, $3)
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else if ($2 == "above")
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printf("Last: %s: %s with .s at %s.n\n", n, $1, $3)
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else if ($2 == "left" && $3 == "of")
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printf("Last: %s: %s with .e at %s.w+(%g,0)\n", n, $1, $4, dew)
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else if ($2 == "right" && $3 == "of")
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printf("Last: %s: %s with .w at %s.e-(%g,0)\n", n, $1, $4, dew)
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else
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printf "Last: %s: %s\n", n, $0
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last = type
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if (lastname != "")
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labsave(lastname, last, dir)
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labsave(n, last, dir)
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}
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function label( i, v) {
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if (substr(labtype[$2], 1, 1) != RING)
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error(sprintf("%s is not a ring", $2))
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else {
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v = substr(labtype[$2], 2, 1)
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for (i = 1; i <= v; i++)
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printf("\"\\s-3%d\\s0\" at 0.%d<%s.C,%s.V%d>\n", i, v+2, $2, $2, i)
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}
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}
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function ring(type, typeint, pt, verts, i) {
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pt = 0 # points up by default
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if (type ~ /[1-8]$/)
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verts = substr(type, length(type), 1)
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else if (type ~ /flat/)
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verts = 5
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else
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verts = 6
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fused = other = ""
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for (i = 1; i <= verts; i++)
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put[i] = dbl[i] = ""
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nput = aromatic = withat = 0
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for (cf = 2; cf <= NF; ) {
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if ($cf == "pointing")
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pt = cvtdir(0)
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else if ($cf == "double" || $cf == "triple")
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dblring(verts)
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else if ($cf ~ /arom/) {
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aromatic++
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cf++ # handled later
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} else if ($cf == "put") {
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putring(verts)
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nput++
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} else if ($cf ~ /^#/) {
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cf = NF+1
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break;
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} else {
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if ($cf == "with" || $cf == "at")
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withat = 1
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other = other " " $cf
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cf++
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}
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}
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typeint = RING verts pt # RING | verts | dir
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if (withat == 0)
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fused = joinring(typeint, dir, last)
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printf "Last: [\n"
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makering(type, pt, verts)
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printf "] %s %s\n", fused, other
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last = typeint
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if (lastname != "")
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labsave(lastname, last, dir)
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}
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function makering(type, pt, v, i, a, r) {
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if (type ~ /flat/)
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v = 6
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# vertices
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r = ringside / (2 * sin(pi/v))
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printf "\tC: 0,0\n"
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for (i = 0; i <= v+1; i++) {
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a = ((i-1) / v * 360 + pt) / deg
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printf "\tV%d: (%g,%g)\n", i, r * sin(a), r * cos(a)
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}
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if (type ~ /flat/) {
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printf "\tV4: V5; V5: V6\n"
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v = 5
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}
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# sides
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if (nput > 0) { # hetero ...
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for (i = 1; i <= v; i++) {
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c1 = c2 = 0
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if (put[i] != "") {
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printf("\tV%d: ellipse invis ht %g wid %g at V%d\n",
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i, crh, crw, i)
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printf("\t%s at V%d\n", put[i], i)
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c1 = cr
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}
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j = i+1
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if (j > v)
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j = 1
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if (put[j] != "")
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c2 = cr
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printf "\tline from V%d to V%d chop %g chop %g\n", i, j, c1, c2
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if (dbl[i] != "") { # should check i<j
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if (type ~ /flat/ && i == 3) {
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rat = 0.75; fix = 5
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} else {
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rat = 0.85; fix = 1.5
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}
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if (put[i] == "")
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c1 = 0
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else
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c1 = cr/fix
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if (put[j] == "")
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c2 = 0
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else
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c2 = cr/fix
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printf "\tline from %g<C,V%d> to %g<C,V%d> chop %g chop %g\n",
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rat, i, rat, j, c1, c2
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if (dbl[i] == "triple")
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printf "\tline from %g<C,V%d> to %g<C,V%d> chop %g chop %g\n",
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2-rat, i, 2-rat, j, c1, c2
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}
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}
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} else { # regular
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for (i = 1; i <= v; i++) {
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j = i+1
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if (j > v)
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j = 1
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printf "\tline from V%d to V%d\n", i, j
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if (dbl[i] != "") { # should check i<j
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if (type ~ /flat/ && i == 3) {
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rat = 0.75
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} else
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rat = 0.85
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printf "\tline from %g<C,V%d> to %g<C,V%d>\n",
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rat, i, rat, j
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if (dbl[i] == "triple")
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printf "\tline from %g<C,V%d> to %g<C,V%d>\n",
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2-rat, i, 2-rat, j
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}
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}
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}
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# punt on triple temporarily
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# circle
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if (type ~ /benz/ || aromatic > 0) {
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if (type ~ /flat/)
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r *= .4
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else
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r *= .5
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printf "\tcircle rad %g at 0,0\n", r
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}
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}
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function putring(v) { # collect "put Mol at n"
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cf++
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mol = $(cf++)
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if ($cf == "at")
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cf++
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if ($cf >= 1 && $cf <= v) {
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m = mol
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gsub(/[^A-Za-z0-9]/, "", m)
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put[$cf] = m ":" atom(mol)
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}
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cf++
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}
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function joinring(type, dir, last) { # join a ring to something
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if (substr(last, 1, 1) == RING) { # ring to ring
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if (substr(type, 3) == substr(last, 3)) # fails if not 6-sided
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return "with .V6 at Last.V2"
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}
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# if all else fails
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return sprintf("with .%s at Last.%s", \
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leave(type,dir+180), leave(last,dir))
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}
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function leave(last, d, c, c1) { # return vertex of last in dir d
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if (last == BOND)
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return "end"
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d = reduce(d)
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if (substr(last, 1, 1) == RING)
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return ringleave(last, d)
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if (last == MOL) {
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if (d == 0 || d == 180)
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c = "C"
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else if (d > 0 && d < 180)
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c = "R"
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else
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c = "L"
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if (d in dc)
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c1 = dc[d]
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else
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c1 = corner(d)
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return sprintf("%s.%s", c, c1)
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}
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if (last == OTHER)
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return corner(d)
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return "c"
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}
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function ringleave(last, d, rd, verts) { # return vertex of ring in dir d
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verts = substr(last, 2, 1)
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rd = substr(last, 3)
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return sprintf("V%d.%s", int(reduce(d-rd)/(360/verts)) + 1, corner(d))
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}
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function corner(dir) {
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return dc[reduce(45 * int((dir+22.5)/45))]
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}
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function labsave(name, type, dir) {
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labtype[name] = type
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labdir[name] = dir
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}
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function dblring(v, d, v1, v2) { # should canonicalize to i,i+1 mod v
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d = $cf
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for (cf++; $cf ~ /^[1-9]/; cf++) {
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v1 = substr($cf,1,1)
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v2 = substr($cf,3,1)
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if (v2 == v1+1 || v1 == v && v2 == 1) # e.g., 2,3 or 5,1
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dbl[v1] = d
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else if (v1 == v2+1 || v2 == v && v1 == 1) # e.g., 3,2 or 1,5
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dbl[v2] = d
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else
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error(sprintf("weird %s bond in\n\t%s", d, $0))
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}
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}
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function cvtdir(d) { # maps "[pointing] somewhere" to degrees
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if ($cf == "pointing")
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cf++
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if ($cf ~ /^[+\-]?[0-9]+/)
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return reduce($(cf++))
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else if ($cf ~ /left|right|up|down|ne|nw|se|sw/)
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return reduce(dc[$(cf++)])
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else {
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cf++
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return d
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}
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}
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function reduce(d) { # reduces d to 0 <= d < 360
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while (d >= 360)
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d -= 360
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while (d < 0)
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d += 360
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return d
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}
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function atom(s, c, i, n, nsub, cloc, nsubc) { # convert CH3 to atom(...)
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if (s == "\"\"")
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return s
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n = length(s)
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nsub = nsubc = 0
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cloc = index(s, "C")
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if (cloc == 0)
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cloc = 1
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for (i = 1; i <= n; i++)
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if (substr(s, i, 1) !~ /[A-Z]/) {
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nsub++
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if (i < cloc)
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nsubc++
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}
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gsub(/([0-9]+\.[0-9]+)|([0-9]+)/, "\\s-3\\d&\\u\\s+3", s)
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if (s ~ /([^0-9]\.)|(\.[^0-9])/) # centered dot
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gsub(/\./, "\\v#-.3m#.\\v#.3m#", s)
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return sprintf("atom(\"%s\", %g, %g, %g, %g, %g, %g)",
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s, (n-nsub/2)*cwid, textht, (cloc-nsubc/2-0.5)*cwid, crh, crw, dav)
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}
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function in_line( i, n, s, s1, os) {
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s = $0
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os = ""
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while ((n = match(s, /!?[A-Z][A-Za-z]*(([0-9]+\.[0-9]+)|([0-9]+))/)) > 0) {
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os = os substr(s, 1, n-1) # prefix
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s1 = substr(s, n, RLENGTH) # molecule
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if (substr(s1, 1, 1) == "!") { # !mol => leave alone
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s1 = substr(s1, 2)
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} else {
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gsub(/([0-9]+\.[0-9]+)|([0-9]+)/, "\\s-3\\d&\\u\\s+3", s1)
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if (s1 ~ /([^0-9]\.)|(\.[^0-9])/) # centered dot
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gsub(/\./, "\\v#-.3m#.\\v#.3m#", s1)
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}
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os = os s1
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s = substr(s, n + RLENGTH) # tail
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}
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os = os s
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print os
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return
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}
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function shiftfields(n, i) { # move $n+1..$NF to $n..$NF-1, zap $NF
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for (i = n; i < NF; i++)
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$i = $(i+1)
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$NF = ""
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NF--
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}
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function fields(n1, n2, i, s) {
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if (n1 > n2)
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return ""
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s = ""
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for (i = n1; i <= n2; i++) {
|
|
if ($i ~ /^#/)
|
|
break;
|
|
s = s $i " "
|
|
}
|
|
return s
|
|
}
|
|
|
|
function set(a, s, i, n, q) {
|
|
n = split(s, q)
|
|
for (i = 1; i <= n; i += 2)
|
|
a[q[i]] = q[i+1]
|
|
}
|
|
|
|
function error(s) {
|
|
printf "chem\007: error on line %d: %s\n", lineno, s | "cat 1>&2"
|
|
}
|