diff options
author | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
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committer | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
commit | e0c6872cf40896c7be36b11dcc744620f10adf1d (patch) | |
tree | 60335e10d2f4354b0674ec22d7b53f0f8abee672 /support/ochem |
Initial commit
Diffstat (limited to 'support/ochem')
-rw-r--r-- | support/ochem/bbox.pm | 258 | ||||
-rw-r--r-- | support/ochem/be.pm | 482 | ||||
-rw-r--r-- | support/ochem/bicyclib.pm | 176 | ||||
-rw-r--r-- | support/ochem/biochem.sty | 21 | ||||
-rwxr-xr-x | support/ochem/chemie.pl | 2727 | ||||
-rw-r--r-- | support/ochem/echem.sty | 93 | ||||
-rw-r--r-- | support/ochem/formeln.tex | 59 | ||||
-rw-r--r-- | support/ochem/loc.pm | 122 | ||||
-rwxr-xr-x | support/ochem/makePics.pl | 75 | ||||
-rw-r--r-- | support/ochem/manual.ps | 19273 | ||||
-rw-r--r-- | support/ochem/manual.tex | 10809 | ||||
-rw-r--r-- | support/ochem/mncyclib.pm | 172 | ||||
-rw-r--r-- | support/ochem/natur.inc | 127 | ||||
-rw-r--r-- | support/ochem/ochem.sty | 318 | ||||
-rw-r--r-- | support/ochem/polycyclib.pm | 141 | ||||
-rw-r--r-- | support/ochem/readme.txt | 29 | ||||
-rw-r--r-- | support/ochem/streambuf.pm | 419 | ||||
-rw-r--r-- | support/ochem/utils.inc | 44 |
18 files changed, 35345 insertions, 0 deletions
diff --git a/support/ochem/bbox.pm b/support/ochem/bbox.pm new file mode 100644 index 0000000000..b1e42da4e0 --- /dev/null +++ b/support/ochem/bbox.pm @@ -0,0 +1,258 @@ +package bbox; + +# 14.4.2001 IK bugfix + +# some constant values (modify in streambuf::GetPos too!) +($SB_C, $SB_R, $SB_T, $SB_TL, $SB_TR, $SB_L, $SB_B, $SB_BR, $SB_BL) = + (0, 1, 2, 3, 4, 5, 6, 7, 8); + +# +# create new box object. +# $box1 = box->new() create with default (0,0,0,0) +# $box2 = box->new(xu,yu,xo,yo) create with (xu,yu,xo,yo) +# $box3 = box->new($loc) create with (x,y,x,y) +# $box4 = $box1->new() clone $loc1 +# +sub new +{ + my $r_bbox; + my $pck = shift; # first parameter is class name + if (ref($pck)) + # called as instance method $locobject->new() + { + $r_bbox = { "xu" => $pck->{"xu"}, + "yu" => $pck->{"yu"}, + "xo" => $pck->{"xo"}, + "yo" => $pck->{"yo"} + }; + } + else + # called as class method loc->new() + { + if (@_) + { + if (ref($p1 = $_[0]) eq "loc") + { + $xu = $xo = $p1->{"x"}; + $yu = $yo = $p1->{"y"}; + } + else + { + if (scalar(@_)==2) + { + $xu = $xo = $_[0]; + $yu = $yo = $_[1]; + } + else + { + $xu = $_[0]; + $yu = $_[1]; + $xo = $_[2]; + $yo = $_[3]; + } + } + } + else + { + $xu = $yu = $xo = $yo = 0; + } + $r_bbox = { "xu" => $xu, + "yu" => $yu, + "xo" => $xo, + "yo" => $yo + }; + } + bless $r_bbox, 'bbox'; + return $r_bbox; +} + + +# +# initialize existing box +# $box->init() +# $box->init(x,y) +# $box->init($loc) +# +sub init +{ + my $r_bbox = shift; + my ($xu, $yu, $xo, $yo); + if (@_) + # called with arguments + { + if (ref($p1 = $_[0]) eq "loc") + # called with location object + { + $xu = $xo = $p1->{"x"}; + $yu = $yo = $p1->{"y"}; + } + else + # called with numbers + { + $xu = $xo = $_[0]; + $yu = $yo = $_[1]; + } + } + else + # no arguments + { + $xu = $yu = $xo = $yo = 0; + } + $r_bbox->{"xu"} = $xu; + $r_bbox->{"yu"} = $yu; + $r_bbox->{"xo"} = $xo; + $r_bbox->{"yo"} = $yo; +} + +# +# copy box dimensions +# $box->eq($box1) +# +sub eq +{ + my $r_bbox = shift; + my ($r_box1) = @_; + $r_bbox->{"xu"} = $r_box1->{"xu"}; + $r_bbox->{"yu"} = $r_box1->{"yu"}; + $r_bbox->{"xo"} = $r_box1->{"xo"}; + $r_bbox->{"yo"} = $r_box1->{"yo"}; +} + + +# +# returns width and height of box +# +sub width +{ + my $r_bbox = shift; + return ($r_bbox->{"xo"} - $r_bbox->{"xu"}); +} + +sub height +{ + my $r_bbox = shift; + return ($r_bbox->{"yo"} - $r_bbox->{"yu"}); +} + + +# +# $box1->minmax(x,y) +# $box1->minmax($loc) +# $box1->minmax($box) +# +sub MinMax +{ + my $r_bbox = shift; + my $p1 = shift; + if (ref($p1) eq "bbox") + # box extends box + { + $r_bbox->{"xu"} = $p1->{"xu"} if $p1->{"xu"} < $r_bbox->{"xu"}; + $r_bbox->{"yu"} = $p1->{"yu"} if $p1->{"yu"} < $r_bbox->{"yu"}; + $r_bbox->{"xo"} = $p1->{"xo"} if $p1->{"xo"} > $r_bbox->{"xo"}; + $r_bbox->{"yo"} = $p1->{"yo"} if $p1->{"yo"} > $r_bbox->{"yo"}; + } + else + { + if (ref($p1) eq "loc") + # location object extends box + { + $r_bbox->{"xu"} = $p1->{"x"} if $p1->{"x"} < $r_bbox->{"xu"}; + $r_bbox->{"yu"} = $p1->{"y"} if $p1->{"y"} < $r_bbox->{"yu"}; + $r_bbox->{"xo"} = $p1->{"x"} if $p1->{"x"} > $r_bbox->{"xo"}; + $r_bbox->{"yo"} = $p1->{"y"} if $p1->{"y"} > $r_bbox->{"yo"}; + } + else + # point given + { + my $p2 = shift; + $r_bbox->{"xu"} = $p1 if $p1 < $r_bbox->{"xu"}; + $r_bbox->{"yu"} = $p2 if $p2 < $r_bbox->{"yu"}; + $r_bbox->{"xo"} = $p1 if $p1 > $r_bbox->{"xo"}; + $r_bbox->{"yo"} = $p2 if $p2 > $r_bbox->{"yo"}; + } + } +} + + +# +# determines $loc so that $loc is in relation $iPos to $box +# $box->ToConPoint($iPos, $loc) +# +sub ToConPoint +{ + my ($r_bbox, $iPos, $r_loc) = @_; + $r_loc->{"x"} = $r_bbox->{"xo"} if grep($iPos==$_, ($SB_R, $SB_TR, $SB_BR)); + $r_loc->{"x"} = $r_bbox->{"xu"} if grep($iPos==$_, ($SB_L, $SB_TL, $SB_BL)); + $r_loc->{"x"} = ($r_bbox->{"xu"} + $r_bbox->{"xo"})/2 + if grep($iPos==$_, ($SB_T, $SB_C, $SB_B)); + $r_loc->{"y"} = $r_bbox->{"yo"} if grep($iPos==$_, ($SB_TR, $SB_T, $SB_TL)); + $r_loc->{"y"} = $r_bbox->{"yu"} if grep($iPos==$_, ($SB_BR, $SB_B, $SB_BL)); + $r_loc->{"y"} = ($r_bbox->{"yu"} + $r_bbox->{"yo"})/2 + if grep($iPos==$_, ($SB_L, $SB_C, $SB_R)); +} + + +# +# determines $loc so that $box is in relation $iPos to $locg +# $box->OrigConPoint($iPos, $loc, $locg) +# +sub OrigConPoint +{ + my ($r_bbox, $iPos, $r_loc, $r_locg) = @_; + $r_loc->{"x"} = $r_locg->{"x"} - $r_bbox->{"xo"} + if grep($iPos==$_, ($SB_R, $SB_TR, $SB_BR)); + $r_loc->{"x"} = $r_locg->{"x"} - $r_bbox->{"xu"} + if grep($iPos==$_, ($SB_L, $SB_TL, $SB_BL)); + $r_loc->{"x"} = $r_locg->{"x"} - ($r_bbox->{"xu"} + $r_bbox->{"xo"})/2 + if grep($iPos==$_, ($SB_T, $SB_C, $SB_B)); + + $r_loc->{"y"} = $r_locg->{"y"} - $r_bbox->{"yo"} + if grep($iPos==$_, ($SB_TR, $SB_T, $SB_TL)); + $r_loc->{"y"} = $r_locg->{"y"} - $r_bbox->{"yu"} + if grep($iPos==$_, ($SB_BR, $SB_B, $SB_BL)); + $r_loc->{"y"} = $r_locg->{"y"} - ($r_bbox->{"yu"} + $r_bbox->{"yo"})/2 + if grep($iPos==$_, ($SB_L, $SB_C, $SB_R)); +} + + +# +# adds offset $loc2 or vec(x,y) to $bbox +# $box->translate(x,y) +# $box->translate($loc2) +# +sub translate +{ + my $r_box = shift; + my $p1 = shift; + if (ref($p1) eq "loc") + { + $r_box->{"xu"} += $p1->{"x"}; + $r_box->{"yu"} += $p1->{"y"}; + $r_box->{"xo"} += $p1->{"x"}; + $r_box->{"yo"} += $p1->{"y"}; + } + else + { + my $p2 = shift; + $r_box->{"xu"} += $p1; + $r_box->{"yu"} += $p2; + $r_box->{"xo"} += $p1; + $r_box->{"yo"} += $p2; + } +} + + +# +# show values +# $loc->dump( [name]) +# +sub dump +{ + my $r_bbox = shift; + my $name = shift; + printf "%s (BBOX): xu = %f, yu = %f xo = %f yo = %f\n", $name, + $r_bbox->{"xu"}, $r_bbox->{"yu"}, $r_bbox->{"xo"}, $r_bbox->{"yo"}; +} + +1; diff --git a/support/ochem/be.pm b/support/ochem/be.pm new file mode 100644 index 0000000000..0a4cbd93ea --- /dev/null +++ b/support/ochem/be.pm @@ -0,0 +1,482 @@ +package be; +# +# history +# +# 20-OCT-1999 IK setting \unitlength in an enclosing group +# 19-JAN-2000 IK inhibit undesired space (thanks to B. Seckinge) +# + +($BE_PS, $BE_PSLATEX, $BE_LATEX) = (1, 2, 3); +my $type = $BE_PSLATEX; + +# BE_PS: drawing and text as PostScript +# BE_PSLATEX: drawing as PostScript, text as LaTeX picture environment +# BE_LATEX: drawing and text as LaTeX picture + +# +# create new backend object. +# $be = be->new($type) +# + +sub new +{ + my $r_be; + my $pck = shift; # first parameter is class name + if (ref($pck)) + # called as instance method $beobject->new() + { + $r_be = { "type" => $pck->{"type"} + }; + } + else + # called as class method be->new() + { + if (@_) + { + $r_be = { "type" => $_[0] + }; + } + else + { + $r_be = { "type" => $BE_PSLATEX + }; + } + } + bless $r_be, 'be'; +return $r_be; +} + +# helper function for LaTeX output +# converts angle Phi to dx/dy in [0,4] +sub phi2delta +{ + my ($phi, $len, $dx, $dy, $proj) = @_; + my $c30 = cos(30*3.1415927/180); + $phi = $phi%360; + SW: + { + $$dx = 2, $$dy = 1, $$proj = $c30*$len, last SW if $phi==30; + $$dx = -2, $$dy = 1, $$proj = $c30*$len, last SW if $phi==150; + $$dx = -2, $$dy = -1, $$proj = $c30*$len, last SW if $phi==210; + $$dx = 2, $$dy = -1, $$proj = $c30*$len, last SW if $phi==330; + $$dx = 1, $$dy = 2, $$proj = $len/2, last SW if $phi==60; + $$dx = -1, $$dy = 2, $$proj = $len/2, last SW if $phi==120; + $$dx = -1, $$dy = -2, $$proj = $len/2, last SW if $phi==240; + $$dx = 1, $$dy = -2, $$proj = $len/2, last SW if $phi==300; + $$dx = 1, $$dy = 0, $$proj = $len, last SW if $phi==0; + $$dx = -1, $$dy = 0, $$proj = $len, last SW if $phi==180; + $$dx = 0, $$dy = 1, $$proj = $len, last SW if $phi==90; + $$dx = 0, $$dy = -1, $$proj = $len, last SW if $phi==270; + $$dx = 1, $$dy = 1, $$proj = sqrt($len), last SW if $phi==45; + $$dx = -1, $$dy = 1, $$proj = sqrt($len), last SW if $phi==135; + $$dx = -1, $$dy = -1, $$proj = sqrt($len), last SW if $phi==225; + $$dx = 1, $$dy = -1, $$proj = sqrt($len), last SW if $phi==315; + print "warning: not converting angle $phi!\n"; + } +} + + +# +# draw normal line giving starting point, length and direction +# $be->line($x, $y, $phi, $len, [,$rem]) +# +sub line +{ + my $r_be = shift; + my ($x, $y, $phi, $len, $rem) = @_; + + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_PSLATEX) + { + sprintf "gs %.2f %.2f tr %.2f rotate ". + "0 0 m %.2f 0 rlineto stroke gr %s\n", + $x, $y, $phi, $len, + $rem ? " %%$rem" : ""; + } + elsif ($r_be->{"type"} == $BE_LATEX) + { + my ($xe, $ye) = ($x+cos($phi*$::pi/180)*$len, $y+sin($phi*$::pi/180)*$len); + sprintf "\\drawline(%.2f,%.2f)(%.2f,%.2f) %s\n", + $x, $y, $xe, $ye, $rem ? " %%$rem" : ""; + } +} + + +# +# draw general line connecting two points, giving dash pattern +# $be->draw($x0, $y0, $x1, $y1 [,$cLineType]) +# +sub draw +{ + my $r_be = shift; + my ($x0, $y0, $x1, $y1, $cLineType) = @_; + + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_PSLATEX) + { + sprintf "gs %s 0 setdash %.2f %.2f m %.2f %.2f l stroke gr\n", + $cLineType, $x0, $y0, $x1, $y1; + } + elsif ($r_be->{"type"} == $BE_LATEX) + { + sprintf "\\drawline(%.2f,%.2f)(%.2f,%.2f)\n", + $x0, $y0, $x1, $y1; + } +} + + +# +# draw marker at given point +# $be->mark($x0, $y0, $iType, $iSize) +# +sub mark +{ + my $r_be = shift; + my ($x, $y, $iType, $iSize) = @_; + + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_PSLATEX) + { + sprintf "%.2f %.2f %.2f m%d\n", $iSize, $x, $y, $iType; + } + elsif ($r_be->{"type"} == $BE_LATEX) + { + sprintf "\\put(%.2f,%.2f){\\circle*{%d}}\n", $x, $y, $iSize; + } +} + + +# +# chemical bond in different shapes +# $be->bond($x, $y, $phi, $len, $type [,$rem]) +# +sub bond +{ + my $r_be = shift; + my ($x, $y, $phi, $len, $type, $rem) = @_; + + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_PSLATEX) + { + sprintf "%.2f %.2f %.2f %.2f b%d%s\n", + $phi, $x, $y, $len, $type, $rem ? " %%$rem" : ""; + } + elsif ($r_be->{"type"} == $BE_LATEX) + { + my ($xe, $ye) = ($x+cos($phi*$::pi/180)*$len, $y+sin($phi*$::pi/180)*$len); + my ($dx1, $dy1) = (cos((45+$phi)*$::pi/180)*4, sin((45+$phi)*$::pi/180)*4); + my ($dxe1, $dye1) = (cos((135+$phi)*$::pi/180)*4, sin((135+$phi)*$::pi/180)*4); + my ($dx2, $dy2) = (cos((-45+$phi)*$::pi/180)*4, sin((-45+$phi)*$::pi/180)*4); + my ($dxe2, $dye2) = (cos((-135+$phi)*$::pi/180)*4, sin((-135+$phi)*$::pi/180)*4); + SW: { + (sprintf "\\drawline(%.2f,%.2f)(%.2f,%.2f)\n", + $x, $y, $xe, $ye), last SW if $type==0; + (sprintf "\\drawline(%.2f,%.2f)(%.2f,%.2f) ". + "\\drawline(%.2f,%.2f)(%.2f,%.2f)\n", + $x, $y+$dy1, $xe, $ye+$dye1, + $x, $y+$dy2, $xe, $ye+$dye2), last SW if $type==5; + (sprintf "\\drawline(%.2f,%.2f)(%.2f,%.2f) ". + "\\drawline(%.2f,%.2f)(%.2f,%.2f)\n", + $x, $y, $xe, $ye, + $x+$dx1, $y+$dy1, $xe+$dxe1, $ye+$dye1), last SW if $type==6; + (sprintf "\\drawline(%.2f,%.2f)(%.2f,%.2f) ". + "\\drawline(%.2f,%.2f)(%.2f,%.2f)\n", + $x, $y, $xe, $ye, + $x+$dx2, $y+$dy2, $xe+$dxe2, $ye+$dye2), last SW if $type==7; + (sprintf "\\drawline(%.2f,%.2f)(%.2f,%.2f) ". + "\\drawline(%.2f,%.2f)(%.2f,%.2f) ". + "\\drawline(%.2f,%.2f)(%.2f,%.2f)\n", + $x, $y, $xe, $ye, + $x+$dx1, $y+$dy1, $xe+$dxe1, $ye+$dye1, + $x+$dx2, $y+$dy2, $xe+$dxe2, $ye+$dye2), last SW if $type==8; + (sprintf "{\\allinethickness{2pt}\\drawline(%.2f,%.2f)(%.2f,%.2f)}\n", + $x, $y, $xe, $ye), last SW if $type==9; + (sprintf "{\\allinethickness{2pt}\\dottedline(%.2f,%.2f)(%.2f,%.2f)}\n", + $x, $y, $xe, $ye), last SW if $type==4; + (sprintf "\\dottedline(%.2f,%.2f)(%.2f,%.2f)\n", + $x, $y, $xe, $ye), last SW if $type==13; + (sprintf "\n"), last SW if $type==12; + my ($dx, $dy, $proj); + &phi2delta($phi, $len, \$dx, \$dy, \$proj); + (sprintf "\\put(%.2f,%.2f){\\vector(%d,%d){%.2f}}\n", + $x, $y, $dx, $dy, $proj), last SW if $type==10; + (sprintf "\\put(%.2f,%.2f){\\vector(%d,%d){%.2f}}\n", + $x+$proj, $y, -$dx, $dy, $proj), last SW if $type==11; + print "warning: not drawing bond type $type\n"; + } + } +} + +# +# chemical arrow +# $be->arrow($x, $y, $phi, $len, $type [,$rem]) +# +sub arrow +{ + my $r_be = shift; + my ($x, $y, $phi, $len, $type, $rem) = @_; + + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_PSLATEX) + { + sprintf "%.2f %.2f %.2f %.2f ar%d%s\n", + $len, $phi, $x, $y, $type, + $rem ? " %%$rem" : ""; + } + elsif ($r_be->{"type"} == $BE_LATEX) + { + my ($dx, $dy, $proj); + &phi2delta($phi, $len, \$dx, \$dy, \$proj); + SW: { + (sprintf "\\put(%.2f,%.2f){\\line(%d,%d){%.2f}}\n", + $x, $y, $dx, $dy, $proj), last SW if $type==0; + (sprintf "\\put(%.2f,%.2f){\\vector(%d,%d){%.2f}}\n", + $x, $y, $dx, $dy, $proj), last SW if $type==1; + (sprintf "\\put(%.2f,%.2f){\\vector(%d,%d){%.2f}}\n", + $x+$proj, $y, -$dx, $dy, $proj), + last SW if $type==2; + (sprintf "\\put(%.2f,%.2f){\\vector(%d,%d){%.2f}} ". + "\\put(%.2f,%.2f){\\vector(%d,%d){%.2f}}\n", + $x, $y+3, $dx, $dy, $proj, + $x+$proj, $y-3, -$dx, $dy, $proj), + last SW if $type==3; + (sprintf "\\put(%.2f,%.2f){\\vector(%d,%d){%.2f}} ". + "\\put(%.2f,%.2f){\\vector(%d,%d){%.2f}}\n", + $x, $y, $dx, $dy, $proj, + $x+$proj, $y, -$dx, $dy,), + last SW if $type==4; + (sprintf "\\put(%.2f,%.2f){\\vector(%d,%d){%.2f}} ". + "\\put(%.2f,%.2f){//}\n", + $x, $y, $dx, $dy, $proj, $x+$proj/2,$y), + last SW if $type==5; + (sprintf "\\put(%.2f,%.2f){\\vector(%d,%d){%.2f}} ". + "\\put(%.2f,%.2f){//}\n", + $x+$proj, $y, -$dx, $dy, $proj, $x+$proj/2,$y), + last SW if $type==6; + } + } +} + + +# +# blanks out rectangle, normally used to erase background of text +# $be->erase($x, $y, $width, $height [,$rem]) +# +sub erase +{ + my $r_be = shift; + my ($x, $y, $width, $height, $rem) = @_; + + if ($r_be->{"type"} == $BE_PS) + { + sprintf "gs 1 setgray np %f %f moveto %f 0 rlineto 0 %f rlineto -%f 0 rlineto ". + "closepath fill gr\n", + $x, $y, $width, $height, $rem ? " %%$rem" : ""; + } + elsif ($r_be->{"type"} == $BE_PSLATEX || $r_be->{"type"} == $BE_LATEX) + { + sprintf "\\put(%f,%f){\\textcolor{white}{\\rule{%fpt}{%fpt}}}\n", + $x, $y, $width, $height, $rem ? " %%$rem" : ""; + } +} + + +# +# $be->text($x, $y, $text [,$rem]) +# +sub text +{ + my $r_be = shift; + my ($x, $y, $text, $rem) = @_; + + if ($r_be->{"type"} == $BE_PS) + { + sprintf "%.2f %.2f moveto (%s) show%s\n", + $x, $y, $text, $rem ? " %%$rem" : ""; + } + elsif ($r_be->{"type"} == $BE_PSLATEX || $r_be->{"type"} == $BE_LATEX) + { + sprintf "\\put(%f,%f){%s}%s\n", + $x, $y, $text, $rem ? " %%$rem" : ""; + } +} + + +# +# draw a circle +# $be->arc($mx, $my, $phi0, $phiend, $radius [,$rem]) +# +sub arc +{ + my $r_be = shift; + my ($x, $y, $phi0, $phiend, $radius, $rem) = @_; + + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_PSLATEX) + { + sprintf "np %.2f %.2f %4f %4f %.2f arc closepath s%s\n", + $x, $y, $radius, $phi0, $phiend, + $rem ? " %$rem" : ""; + } + elsif ($r_be->{"type"} == $BE_LATEX) + { + sprintf "\\put(%.2f,%.2f){\\circle{%.2f}}%s\n", + $x, $y, $radius, $rem ? " %$rem" : ""; + } +} + + +# +# draws a spline starting at p1, control points p2/p3 with an arrow tip +# at the end point p4 +# $be->spline($p1.x, $p1.y, ..., $p4.y) +# +sub spline +{ + my $r_be = shift; + my ($x1, $y1, $x2, $y2, $x3, $y3, $x4, $y4, $angle) = @_; + + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_PSLATEX) + { + sprintf "np %.2f %.2f moveto %.2f %.2f %.2f %.2f %.2f %.2f curveto s". + " %d %.2f %.2f atip\n", + $x1, $y1, $x2, $y2, $x3, $y3, $x4, $y4, $angle, $x4, $y4; + } + elsif ($r_be->{"type"} == $BE_LATEX) + { + print "warning: not drawing emove spline!\n"; + sprintf "\n"; + } +} + + +# +# $be->orbital($x, $y, $iAngle, $rWeight) +# +sub orbital +{ + my $r_be = shift; + my ($x, $y, $iAngle, $rWeight) = @_; + + my $XY1 = loc->new($x, $y); + my $XY2 = loc->new($x, $y); + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_PSLATEX) + { + + sprintf "gsave %.2f %.2f translate %d rotate %.2f dup scale ". + ".9 setgray np 0 0 moveto 1 .5 1 -.5 0 0 rcurveto fill ". + ".7 setgray np 0 0 moveto -1 .5 -1 -.5 0 0 rcurveto fill grestore\n", + $x, $y, $iAngle, $rWeight; + } + elsif ($r_be->{"type"} == $BE_LATEX) + { + print "warning: not drawing orbital!\n"; + sprintf "\n"; + } +} + + +# +# sets graphical parameters +# $be->parameter($name, $wert) +# +sub parameter +{ + my $r_be = shift; + my ($name, $value, $rem) = @_; + + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_PSLATEX) + { + SW: { + (sprintf "%f setlinewidth /lw %f def \n", $value, $value), + last SW if $name eq "lw"; + (sprintf "%f setgray\n", $value), last SW if $name eq "gray"; + sprintf "/%s %f def\n", $name, $value; + } + } + elsif ($r_be->{"type"} == $BE_LATEX) + { + SW1: { + (sprintf "\\allinethickness{%.2fpt}\n", $value), last SW1 if $name eq "lw"; + } + } +} + + +# $be->comment($rem) +sub comment +{ + my $r_be = shift; + my ($rem) = @_; + + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_PSLATEX || + $r_be->{"type"} == $BE_LATEX) + { + sprintf "%%%s\n", $rem; + } +} + + +# +# called when picture is to be opened +# $be->open($font, $x, $y, [,$rem]) +# +sub open +{ + my $r_be = shift; + my ($font, $x, $y, $rem) = @_; + + if ($r_be->{"type"} == $BE_PS) + { + sprintf "%sBoundingBox: 0 0 %7.2f %7.2f%s\n", "%%%%", + $x, $y, $rem ? "\n%% $rem" : ""; + + } + elsif ($r_be->{"type"} == $BE_PSLATEX) + { + sprintf "{\\unitlength1pt\\begin{picture}(%7.2f,%7.2f)\n". + "{\\%sname\n". + "\\special{\\string\"\n", $x, $y, $font; + } + elsif ($r_be->{"type"} == $BE_LATEX) + { + sprintf "{\\unitlength1pt\\begin{picture}(%7.2f,%7.2f)\n". + "{\\%s\n", $x, $y, $font; + } +} + + +# +# called at closure of picture +# $be->close([$rem]) +# +sub close +{ + my $r_be = shift; + my ($rem) = @_; + + if ($r_be->{"type"} == $BE_PS) + { + sprintf "%% end of chem pic%s\n", $rem ? " ($rem)" : ""; + } + if ($r_be->{"type"} == $BE_PSLATEX || $r_be->{"type"} == $BE_LATEX) + { + sprintf "}\\end{picture}}\%%s\n", $rem ? " %%$rem" : ""; + } +} + + +# +# called after drawing data was written, but before text is wrote +# $be->inter([$rem]) +# +sub inter +{ + my $r_be = shift; + my ($rem) = @_; + + if ($r_be->{"type"} == $BE_PS || $r_be->{"type"} == $BE_LATEX) + { + sprintf "\n"; + } + elsif ($r_be->{"type"} == $BE_PSLATEX) + { + sprintf "} %% end of special%s\n", $rem ? " ($rem)" : ""; + } +} + +1; diff --git a/support/ochem/bicyclib.pm b/support/ochem/bicyclib.pm new file mode 100644 index 0000000000..0c2f54edda --- /dev/null +++ b/support/ochem/bicyclib.pm @@ -0,0 +1,176 @@ +# +# bicyclib.pm +# library module for bicyclic compounds +# +print "module bicyclib version 1.0 1999-04-12\n"; + +# Norbornan +# parameter: "bc221h", , , startpos, bliste, radius +sub bc221h_default_ +{ + my ($iAnz, $p1, $p2, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 7; + $$iStart = $$p1 = $$p2 = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (9, 9, 9, 0, 0, 0, 9, 0); +} + +sub bc221h_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $p2, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + my ($dx, $dy) = (cos(30*$pi/180)*$$rRadius, sin(30*$pi/180)*$$rRadius); + my ($sx, $sy) = (0.6*$$rRadius, 0.7*$$rRadius); + my $l1 = sqrt($sx*$sx+$sy*$sy); + @$XYa = (loc->new(0,0), loc->new($dx,$dy), loc->new(2*$dx,0), + loc->new($sx+2*$dx,$sy), loc->new($sx+$dx,$sy+$dy), loc->new($sx,$sy), + loc->new($dx*1.5,$sy*3)); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$rThetaa = (30, -30, getangle($$XYa[2], $$XYa[3]), 150, -150, + getangle($$XYa[5], $$XYa[0]), + getangle($$XYa[1], $$XYa[6]), getangle($$XYa[4], $$XYa[6])); + @$rLena = ($$rRadius, $$rRadius, $l1, $$rRadius, $$rRadius, $l1, + getlength($$XYa[1], $$XYa[6]), getlength($$XYa[4], $$XYa[6])); + @$BLa = (0, 1, 2, 3, 4, 5, 1, 4); # start atom + @$r = (-140, -120, -80, 10, 30, 150, 90); + @$t = (150, 30, 30, 30, 150, 150, 150); + @$b = (-90, 150, -90, -90, 30, -90, 30); +} + + +# Norpinan-Geruest +# parameter: "bc311h", , , startpos, bliste, radius +sub bc311h_default_ +{ + my ($iAnz, $p1, $p2, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 7; + $$iStart = $$p1 = $$p2 = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 0, 0, 9, 9, 9, 9, 0); +} + +sub bc311h_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $p2, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + my ($dx, $dy) = (cos(30*$pi/180)*$$rRadius, sin(30*$pi/180)*$$rRadius); + my ($sx, $sy) = ($$rRadius, sin(30*$pi/180)*(2*$$rRadius)); + my $l1 = sqrt($sx*$sx+$sy*$sy); + @$XYa = (loc->new(0,0), loc->new($dx,-$dy), loc->new(2*$dx,0), + loc->new($sx+2*$dx,-$sy), loc->new($sx+$dx,$dy-$sy), loc->new($sx,-$sy), + 0); + $$XYa[6] = getpos($$XYa[5], -120,$$rRadius); + @$rThetaa = (-30, +30, getangle($$XYa[2], $$XYa[3]), + 150, -150, getangle($$XYa[5], $$XYa[0]), + -120, getangle($$XYa[1], $$XYa[6])); + @$rLena = ($$rRadius, $$rRadius, $l1, $$rRadius, $$rRadius, $l1, + $$rRadius, getlength($$XYa[1], $$XYa[6])); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 4, 5, 5, 1); # start atom + @$r = (142, -60, 82, -37, 90, -60, -120); + @$t = (90, -30, 90, 30, 90, 10, 180); + @$b = (-150, -150, -20, -90, -120, -90, -60); +} + +# Bizyklo[2.2.2]oktan +# parameter: "bc222o", , , startpos, bliste, radius +sub bc222o_default_ +{ + my ($iAnz, $p1, $p2, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 8; + $$iStart = $$p1 = $$p2 = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 0, 9, 9, 9, 0, 9, 9, 0); +} + +sub bc222o_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $p2, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + my ($dx, $dy) = (cos(30*$pi/180)*$$rRadius, sin(30*$pi/180)*$$rRadius); + my ($sx, $sy) = (0.6*$$rRadius, 0.7*$$rRadius); + my $l1 = sqrt($sx*$sx+$sy*$sy); + @$XYa = (loc->new(0,0), loc->new($dx,$dy), loc->new(2*$dx,0), + loc->new(2*$dx-$sx,-$sy), loc->new($dx-$sx,$dy-$sy), loc->new(-$sx,-$sy), + 0,0); + $$XYa[6] = getpos($$XYa[4], 90, $$rRadius); + $$XYa[7] = getpos($$XYa[1], 90, $$rRadius); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$rThetaa = (30, -30, getangle($$XYa[2], $$XYa[3]), 150, -150, + getangle($$XYa[5], $$XYa[0]), + 90, getangle($$XYa[6], $$XYa[7]), 90); + @$rLena = ($$rRadius, $$rRadius, $l1, $$rRadius, $$rRadius, $l1, + $$rRadius, $l1, $$rRadius); + @$BLa = (0, 1, 2, 3, 4, 5, 4, 6, 1); # start atom + @$r = (135, 45, 30, -80, -120, -138, 140, 70); + @$t = (150, 30, 30, 30, 150, 150, 150, 150); + @$b = (-90, 150, -90, -90, -90, -90, 20, 30); +} + + +# Tropin-Geruest +# parameter: "bc321o", , , startpos, bliste, radius +sub bc321o_default_ +{ + my ($iAnz, $p1, $p2, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 8; + $$iStart = $$p1 = $$p2 = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 0, 0, 9, 9, 9, 9, 0, 0); +} + +sub bc321o_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $p2, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + my ($dx, $dy) = (cos(30*$pi/180)*$$rRadius, sin(30*$pi/180)*$$rRadius); + my ($sx, $sy) = ($$rRadius, sin(30*$pi/180)*(2*$$rRadius)); + my $l1 = sqrt($sx*$sx+$sy*$sy); + @$XYa = (loc->new(0,0), loc->new($dx,-$dy), loc->new(2*$dx,0), + loc->new($sx+2*$dx,-$sy), loc->new($sx+$dx,$dy-$sy), + loc->new($sx,-$sy), 0, 0); + $$XYa[6] = getpos($$XYa[5],-100,$$rRadius); + $$XYa[7] = getpos($$XYa[1],-100,$$rRadius); + @$rThetaa = (-30, +30, getangle($$XYa[2], $$XYa[3]), + 150, -150, getangle($$XYa[5], $$XYa[0]), + -100, getangle($$XYa[6], $$XYa[7]), -100); + @$rLena = ($$rRadius, $$rRadius, $l1, $$rRadius, $$rRadius, $l1, + $$rRadius, getlength($$XYa[6], $$XYa[7]), $$rRadius); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 4, 5, 5, 6, 1); # start atom + @$r = (143, 100, 82, -37, 90, -60, -100, -120); + @$t = (90, -30, 90, 30, 90, -150, -30, -20); + @$b = (-150, -150, -20, -90, -60, -45, -150, -160); +} diff --git a/support/ochem/biochem.sty b/support/ochem/biochem.sty new file mode 100644 index 0000000000..27e6b0902c --- /dev/null +++ b/support/ochem/biochem.sty @@ -0,0 +1,21 @@ +%%%%%%%%%%%%%%%%%% biochem.sty %%%%%%%%%%%%%%%%%%%%%%% +% (c) Ingo Kloeckl +% This program can be redistributed and/or modified under the terms +% of the LaTeX Project Public License Distributed from CTAN +% archives in directory macros/latex/base/lppl.txt; either +% version 1 of the License, or any later version. + +% History +% 20.12.1999 v1.0 IK +% +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\newcommand{\Phosphat} +{{\setlength{\unitlength}{1pt} + \begin{picture}(16,16) + \put(8,8){\makebox(0,0){P}\circle{18}} + \end{picture} +}} + + +%%%%%%%%%%%%%%%%%% end of biochem.sty %%%%%%%%%%%%%%%%%%%%%%%
\ No newline at end of file diff --git a/support/ochem/chemie.pl b/support/ochem/chemie.pl new file mode 100755 index 0000000000..70a1cc55af --- /dev/null +++ b/support/ochem/chemie.pl @@ -0,0 +1,2727 @@ +#!/usr/bin/perl -w +# +# CHEM.PL +# +# reads chemistry program and generates LaTeX picture environment +# with PostScript drawing and LaTeX text. Backend can be configured +# for easy generation of PS and other formats. +# (c) 1999 Ingo Kloeckl +# +# Modification history +# 1999-03-20 I.Kloeckl file creation +# 1999-03-26 I.Kloeckl new design +# 1999-04-03 I.Kloeckl generic output (PS, PS/LaTeX, LaTeX) +# 1999-04-11 I.Kloeckl code consolidation +# 1999-05-02 I.Kloeckl bugs fixed, goodies added +# 1999-10-20 I.Kloeckl setting \unitlength in a group before opening chem picture +# 2000-01-19 I.Kloeckl LaTeX packages can be given to be preloaded +# 2001-01-22 I.Kloeckl close LaTeX environments after error exit +# 2001-04-06 I.Kloeckl resize picture to its natural size for EPS generation +# to-do wish list +# o are t/r/b angles with type="chair",0/-1 ok? +# o let bicyclic ring systems (bc221h, bc311h, bc222o, bc321o) rotate +# o better parsing of p1 of bond (direction argument) +# o make pure LaTeX output better looking +# o pure PS output WITH text +# + +use lib '.'; +use Getopt::Long; + +# ### load helper classes ################## +use loc; # point class +use bbox; # (bounding) box class +use streambuf; # source stream/tokenizer class +use be; # generic output + +# #### error codes ######################### +$lberr = 1; $errmsg[$lberr] = "left brace missing"; +$rberr = 2; $errmsg[$rberr] = "right brace missing"; +$komma = 3; $errmsg[$komma] = "Komma missing"; +$interr = 4; $errmsg[$interr] = "error parsing integer"; +$texterr = 5; $errmsg[$texterr] = "error parsing text"; +$texerr = 6; $errmsg[$texerr] = "error parsing TeX text"; +$poserr = 7; $errmsg[$poserr] = "error parsing position marker"; +$bonderr = 8; $errmsg[$bonderr] = "error parsing bond type"; +$colonerr = 9; $errmsg[$colonerr] = "colon missing"; +$synterr = 10; $errmsg[$synterr] = "syntax error"; +$badargerr = 11; $errmsg[$badargerr] = "bad argument"; +$incargerr = 12; $errmsg[$incargerr] = "inconsistent arguments"; +$realerr = 13; $errmsg[$realerr] = "error parsing fix float number"; +$typerr = 14; $errmsg[$typerr] = "unknown ring type"; +$liberr = 15; $errmsg[$liberr] = "unknown library"; +$nexerr = 16; $errmsg[$nexerr] = "non-existing index"; + +$true = (1==1); +$false = (1==0); +$pi = 3.1415927; + +# global functional vars +$iAngleR = 0; +$iAngleT = 0; +$iAngleB = 0; +$iAngle_v = 0; +$iAngleBond = 0; # angle of last drawn bond + +$trace = 0; +$level = 0; + +# ### the code ############################# + +#//////////////////////////////////////////////////////// +# +# set parameter (dimens in pt) +# +sub init_param +{ + $rLenS = 8; # short bond 8 pt + $rLenN = 12; # normal bond 12 pt + $rLenL = 18; # long bond 18 pt + $rLW = 0.7; # line width + $rBW = 2.5; # bond width + $rBD = 1; # bond dash pattern + $rAW = 5; # arrow width + + $rArrowSkip = 6; # vert. space between arrow and text + $rArrowExtend = 24; # Abstand, um den der Pfeil ggue. den + # Beschriftungen verlaengert wird + + $rXS = 6; # hor. and vert. spacing + $rYS = 6; + $rEmove = 3; # for electron moving + + $rChainSep = 36; # vertical distance between reaction chains + $rMultilineSep = 36; # vertical distance between lines + $rTextSep = 24; # distance text - formula + + $fboxsep = 3; # frame and bracket separation +} + + +#//////////////////////////////////////////////////////// +# +# prints a trace message +# +sub trace +{ + my ($proc, $flag) = @_; + if ($level<$trace) + { + printf "%02d%s%s: Flag ist %d %s...\n", + $level, " "x(2*$level), $proc, $flag, + substr($buf->{"Buffer"}, $buf->{"Ptr"}, 40); + } +} + + +#//////////////////////////////////////////////////////// +# +# prints an error message +# +sub error +{ + my ($errn, $proc) = @_; + printf "%s: error %d, %s\n", $proc, $errn, $errmsg[$errn]; + printf " %s...\n", substr($buf->{"Buffer"}, $buf->{"Ptr"}, 40); +} + + +#//////////////////////////////////////////////////////// +# +# utility functions +# +sub max +{ + my $m = $_[0]; + foreach $elem (@_) + { + $m = $elem if $elem>$m; + } + return $m; +} + + +#//////////////////////////////////////////////////////// +#// +#// branch +#// {fliste; +#// fliste; +#// ... +#// } +#// +sub branch +{ + my ($XYg, $XYweiter, $BBoxg, $bFlag) = @_; + my $XY = new loc(); + my $BBox = new bbox; + my $errn = 0; + $level++; + + $errn = $synterr, goto error if !$buf->NextToken("{"); + # scanne ausgehende Strukturen + while (!$buf->NextToken("}")) + { + $XY->eq($XYg); + $BBox->init($XY); + $errn = $synterr, goto error if !&fliste($XY, $BBox, $bFlag, ";"); + $BBoxg->MinMax($BBox); + } + $XYweiter->eq($XYg); + $level--; + return $true; + +error: + $level--; + &error($errn, "branch"); + return $false; +} + + +#////////////////////////////////////// +# +# some routines for generic ring macro +# +sub getangle +{ + my ($p1, $p2) = @_; + return atan2($p2->{"y"}-$p1->{"y"}, $p2->{"x"}-$p1->{"x"})*180/$pi; +} + +sub getlength +{ + my ($p1, $p2) = @_; + my ($dx, $dy) = ($p2->{"x"}-$p1->{"x"}, $p2->{"y"}-$p1->{"y"}); + return sqrt($dx*$dx+$dy*$dy); +} + +sub getpos +{ + my ($p1, $iAngle, $rLen) = @_; + my $p2 = new loc(); + $p2->eq($p1->{"x"} + cos($iAngle*$pi/180)*$rLen, $p1->{"y"} + sin($iAngle*$pi/180)*$rLen); + return $p2; +} + +# polygon +# parameter: "ring", n, iangle, startpos, bliste, radius +sub ring_default_ +{ + my ($iAnz, $n, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = $$n = 6; + $$iStart = 0; + $$iAngle = -90; + $$rRadius = $rLenN; + $$bAromat = $true; + @$BT = (0, 0, 0, 0, 0, 0); +} + +sub ring_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $n, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$iAnz = $n; + my $rAngle = (90-360/$n*$iStart + $iAngle)*$pi/180; + my $rLen; + if ($$rRadius<0) + { + $rLen = abs($$rRadius); + $$rRadius = $rLen/(2*sin($pi/$n)); + } + else + { + $rLen = 2 * $$rRadius * sin($pi/$n); + } + $M->eq(- sin($rAngle)*$$rRadius, cos($rAngle)*$$rRadius); + $M->translate($XYstart); + my $i; + my $rTheta = (-90-180/$n) + $iAngle; + my $XY = new loc(); + for ($i=0; $i<$n; $i++) + { + $rLena->[$i] = $rLen; + $rThetaa->[$i] = $rTheta; + $t->[$i] = $rTheta+180; + $b->[$i] = $rTheta + 360/$n; + $r->[$i] = $iAngle - $i*360/$n; + $rTheta -= 360/$n; + $XY->eq($M); + $rAngle = (90-360/$n*$i + $iAngle)*$pi/180; + $XY->translate(sin($rAngle)*$$rRadius, -cos($rAngle)*$$rRadius); + $XYa->[$i] = $XY->new(); + $BLa->[$i] = $i; + } + $$rRadius_bak = $$rRadius; + $$rRadius *= 0.7; +} + +# cyclohexane in chair conformation +# parameter: "chair", , p2, startpos, bliste, radius +# p2 = 1 | 0 | -1: three conformations +sub chair_default_ +{ + my ($iAnz, $conf, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 6; + $$iStart = $$iAngle = 0; + $$conf = 1; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 0, 0, 9, 9, 9); +} + +sub chair_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $conf, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + my ($dx, $dy) = (cos(30*$pi/180)*$$rRadius, sin(30*$pi/180)*$$rRadius); + my ($sx, $sy) = ($$rRadius, sin(30*$pi/180)*(2*$$rRadius)); + my $l1 = sqrt($sx*$sx+$sy*$sy); + if ($conf == 1) + { + @$XYa = (new loc(0,0), new loc($dx,-$dy), new loc(2*$dx,0), + new loc($sx+2*$dx,-$sy), new loc($sx+$dx,$dy-$sy), + new loc($sx,-$sy)); + @$rThetaa = (-30, +30, getangle($$XYa[2], $$XYa[3]), + 150, -150, getangle($$XYa[5], $$XYa[0])); + @$rLena = ($$rRadius, $$rRadius, $l1, $$rRadius, $$rRadius, $l1); + @$r = (150, -90, 90, -30, 90, -90); + @$t = (90, 120, 90, 30, 90, 160); + @$b = (-150, -90, -20, -90, -60, -90); + } + elsif ($conf == 0) + { + @$XYa = (new loc(0,0), new loc($dx,-$dy), new loc(3*$dx,$dy), + new loc(4*$dx,0), new loc(3*$dx,-$dy), new loc($dx,$dy)); + @$rThetaa = (-30, 30, -30, -150, 150, -150); + @$rLena = ($$rRadius, 2*$$rRadius, $$rRadius, $$rRadius, 2*$$rRadius, $$rRadius); + @$r = (180, 120, -60, 0, 60, -120); + @$t = (150, 20, 90, 30, 90, -20); + @$b = (-90, -90, -20, -90, -20, -90); + } + elsif ($conf == -1) + { + @$XYa = (new loc(0,0), new loc($sx,$sy), new loc($sx+$dx,$sy-$dy), + new loc($sx+2*$dx,$sy), new loc(2*$dx,0), new loc($dx,$dy)); + @$rThetaa = (getangle($$XYa[0], $$XYa[1]), -30, 30, + getangle($$XYa[3], $$XYa[4]), 150, -150); + @$rLena = ($l1, $$rRadius, $$rRadius, $l1, $$rRadius, $$rRadius); + @$r = (-150, 90, -90, 30, -90, 90); + @$t = (150, 90, 60, 90, 20, 90); + @$b = (-90, -160, -90, -30, -90, -120); + } + grep(($_->rotate($iAngle) && 0), @$XYa); + my $XYshift = new loc($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 4, 5); # start atom + grep((($_ += $iAngle) && 0), @$r, @$t, @$b, @$rThetaa); +} + +# newman projection +# parameter: "newman", , iangle, startpos, bliste, radius +sub newman_default_ +{ + my ($iAnz, $iAngle, $p2, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 6; + $$iStart = $$p2 = 0; + $$iAngle = -60; + $$rRadius = $rLenN; + $$bAromat = $true; + @$BT = (9, 9, 9, 0, 0, 0); +} + +sub newman_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $iAngle, $p2, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + my $rAngle; + if ($iStart<=2) + { + $rAngle = (90-120*$iStart+90)*$pi/180; + } + else + { + $rAngle = (90-120*($iStart-3)+$iAngle+90)*$pi/180; + } + $M->eq(- sin($rAngle)*$$rRadius, cos($rAngle)*$$rRadius); + $M->translate($XYstart); + my $i; + my $rTheta; + my $XY = new loc(); + @$r = (90, -30, -150, 90+$iAngle, -30+$iAngle, -150+$iAngle); + @$t = (150, 30, -90, 150+$iAngle, 30+$iAngle, -90+$iAngle); + @$b = (30, -90, 150, 30+$iAngle, -90+$iAngle, 150+$iAngle); + for ($i=0; $i<=2; $i++) + { + $rLena->[$i] = $$rRadius; + $rThetaa->[$i] = 90-120*$i+180; + $rAngle = (90-120*$i+90)*$pi/180; + $XY->eq($M); + $XY->translate(sin($rAngle)*$$rRadius, -cos($rAngle)*$$rRadius); + $XYa->[$i] = $XY->new(); + $BLa->[$i] = $i; + $rLena->[$i+3] = 0.5*$$rRadius; + $rThetaa->[$i+3] = 90-120*$i+180+$iAngle; + $rAngle = (90-120*$i+$iAngle+90)*$pi/180; + $XY->eq($M); + $XY->translate(sin($rAngle)*$$rRadius, -cos($rAngle)*$$rRadius); + $XYa->[$i+3] = $XY->new(); + $BLa->[$i+3] = $i+3; + } + $$rRadius *= 0.5; +} + +# cyclopentane similar to benzene, with flat top +# parameter: "cpentane", n, iangle, startpos, bliste, radius +sub cpentane_default_ +{ + my ($iAnz, $p1, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 5; + $$iStart = $$p1 = 0; + $$iAngle = -90; + $$rRadius = $rLenN; + $$bAromat = $false; # can be changed to true by formula program + @$BT = (0, 0, 0, 0, 0); +} + +sub cpentane_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + $iStart++ if $iStart>2; + my $rAngle = (90-360/6*$iStart + $iAngle)*$pi/180; + $M->eq(- sin($rAngle)*$$rRadius, cos($rAngle)*$$rRadius); + $M->translate($XYstart); + my $rLen = 2 * $$rRadius * sin($pi/6); + my $rTheta = (-90-180/6) + $iAngle; + my $XY = new loc(); + my ($i, $j); + for ($i = $j=0; $i<6; $i++) + { + if ($i==3) + { + $rTheta -= 360/6; + next; + } + $rLena->[$j] = ($i==2 ? 2*cos(30*$pi/180): 1) * $rLen; + $rTheta = $iAngle+90 if $i==2; + $rThetaa->[$j] = $rTheta; + $rTheta += 30 if ($i==2); + $rTheta -= 360/6; + $XY->eq($M); + $rAngle = (90-360/6*$i + $iAngle)*$pi/180; + $XY->translate(sin($rAngle)*$$rRadius, -cos($rAngle)*$$rRadius); + $XYa->[$j] = $XY->new(); + $j++; + } + $M->translate(0, - sin(30*$pi/180)/3*$rLen); + $$rRadius *= 0.5; # ring size if someone wish it + @$BLa = (0, 1, 2, 3, 4); + @$r = (0, -60, -120, 120, 60); + @$t = (60, 0, -90, 180, 120); + @$b = (-60, -120, 180, 90, 0); + grep((($_ += $iAngle) && 0), @$b, @$r, @$t); +} + + +#//////////////////////////////////////////////////////// +#// +#// ring([<cType>] [, [<startpos>] [, [<bliste>] [, [<radius>] +#// [, [<p1>] [, [<p2>] ]]]]]) +#// {<pos>: fliste; +#// vertex()... +#// ... +#// } +#// vertex([<cType>] [, [<vertex1>] [, [<vertex2>] [, [<bliste>] +#// [, [<p1>] ]]]]) +#// {<pos>: fliste; +#// vertex()... +#// ... +#// } +#// +#// bliste := H | O | <n><bTyp> bliste +#// <pos> := C, 0, 1, ..., Anz-1 +#// +sub ring +{ + my $vertex = shift; + + # if called by "vertex", get some information of base ring system + my $radius_ring1 = shift if $vertex; + my $rTheta_ring1 = shift if $vertex; + my $XYa_ring1 = shift if $vertex; + my $BLa_ring1 = shift if $vertex; + my $rLen_ring1 = shift if $vertex; + + my ($XYg, $XYweiter, $BBoxg, $bFlag) = @_; + my $errn = 0; + $level++; + +&trace("ring", $bFlag); + # parse parameter list, defaults for benzene nucleus + my $cType = "ring"; + my ($iAnz, $iAnztmp, $p1, $p2, $iStart, $bAromat, $rRadius, $rRadius_bak); + my (@XYa, @rLen, @rTheta, @BLa, @iBType, @ta, @ba, @ra); + my $tmp; + my $M = new loc(); + + $errn = $lberr, goto error if !$buf->NextToken("("); + + # vertex? then some ring parameters can be calculated + if ($vertex) + { + $cType = $tmp if $buf->GetText($tmp); + $errn = $komma, goto error if !$buf->NextToken(","); + my $cCmd = "$cType". + '_default_(\$iAnz, \$p1, \$p2, \$iStart, \@iBType, '. + '\$bAromat, \$rRadius);'; + eval($cCmd); + my ($iVertex1, $iVertex2) = (0,0); + $iVertex1 = $tmp if $buf->GetInt($tmp); + if ($buf->NextToken(",")) + { + $iVertex2 = $tmp if $buf->GetInt($tmp); + if ($buf->NextToken(",")) + { + if ($buf->NextToken("H")) + { + $bAromat = $false; + } + elsif ($buf->NextToken("O")) + { + $bAromat = $true; + } + my ($iN, $iTypeN); + while ($buf->GetInt($iN)) + { + $errn = $bonderr, goto error + if !$buf->GetBondType($iTypeN); + $iBType[$iN] = $iTypeN; + } + if ($buf->NextToken(",")) + { + $p1 = $tmp if $buf->GetInt($tmp); + } + } + } + # calculate parameters, use some information from base ring system + $rRadius = $radius_ring1; + $XYg->eq($$XYa_ring1[$$BLa_ring1[$iVertex1]]); + $iStart = ($iVertex2+1) % $iAnz; + $cCmd = "$cType". + '_($XYg, \$rRadius, \$rRadius_bak, \$iAnz, $p1, 0, $iStart,'. + '$M, \@rLen, \@rTheta, \@XYa, \@BLa, \@ta, \@ba, \@ra);'; + eval($cCmd); + $rRadius = abs($rRadius_bak * ($$rLen_ring1[$iVertex1]/$rLen[$iVertex2])); + $p2 = $$rTheta_ring1[$iVertex1] - $rTheta[$iVertex2] + 180; + } + else + { + $cType = $tmp if $buf->GetText($tmp); + # construct call of specific structure default function + my $cCmd = "$cType". + '_default_(\$iAnz, \$p1, \$p2, \$iStart, \@iBType, '. + '\$bAromat, \$rRadius);'; + eval($cCmd); + $errn = $typerr, goto error if $@; + + if ($buf->NextToken(",")) + { + $iStart = $tmp if $buf->GetInt($tmp); + if ($buf->NextToken(",")) + { + if ($buf->NextToken("H")) + { + $bAromat = $false; + } + elsif ($buf->NextToken("O")) + { + $bAromat = $true; + } + my ($iN, $iTypeN); + while ($buf->GetInt($iN)) + { + $errn = $bonderr, goto error + if !$buf->GetBondType($iTypeN); + $iBType[$iN] = $iTypeN; + } + if ($buf->NextToken(",")) + { + my $rAbs = 1; + $rAbs = -1 if $buf->NextToken("#"); + $rRadius = $tmp if $buf->GetBondLen($tmp); + $rRadius *= $rAbs; + if ($buf->NextToken(",")) + { + $p1 = $tmp if $buf->GetInt($tmp); + if ($buf->NextToken(",")) + { + # check for some special symbolic angles + if ($cType eq "ring" || $cType eq "cpentane") + { + if ($buf->GetInt($tmp)) + { + $p2 = $tmp; + } + else + { + # construct call of specific structure function + # to get angles + $cCmd = "$cType". + '_($XYg, \$tmp, \$tmp, \$iAnz, $p1, 0, $iStart,'. + '$M, \@rLen, \@rTheta, \@XYa, \@BLa, \@ta, \@ba, \@ra);'; + eval($cCmd); + if ($buf->NextToken("r")) + { $p2 = $iAngleBond + 180 - $ra[$iStart]; } + elsif ($buf->NextToken("t")) + { $p2 = $iAngleBond + 180 - $ta[$iStart]; } + elsif ($buf->NextToken("b")) + { $p2 = $iAngleBond + 180 - $ba[$iStart]; } + else + { + $errn = $badargerr, goto error; + } + } + } + else # otherwise, param must be integer + { + $p2 = $tmp if $buf->GetInt($tmp); + } + } + } + } + } + } + } + $errn = $rberr, goto error if !$buf->NextToken("){"); + + # now draw ring + # construct call of specific structure function + $cCmd = "$cType". + '_($XYg, \$rRadius, \$rRadius_bak, \$iAnz, $p1, $p2, $iStart,'. + '$M, \@rLen, \@rTheta, \@XYa, \@BLa, \@ta, \@ba, \@ra);'; + eval($cCmd); + # insert missing bond types if p1 > iAnz (type "ring") + # and determine compound bounding box + my $i; + my $BBox = new bbox(); + for ($i=0; $i<$iAnz; $i++) + { + $iBType[$i] = 0 if not defined $iBType[$i]; + $BBox->MinMax($XYa[$i]); + } + $BBoxg->MinMax($BBox); + + if ($bFlag) + { + my ($start, $bond) = (0,0); + foreach $start (@BLa) + { + print OUT $be->bond($XYa[$start]->{"x"}, $XYa[$start]->{"y"}, + $rTheta[$bond]%360, $rLen[$bond], $iBType[$bond]); + $bond++; + } + print OUT $be->arc($M->{"x"}, $M->{"y"}, 0, 360, $rRadius) + if $bAromat; # draw aromatic ring symbol + } + + # scan structures at ring atoms + my $XY = new loc(); + while (!$buf->NextToken("}")) + { + if ($buf->NextToken("vertex")) + { + $XY->eq($XYg); + ring($true, $rRadius_bak, \@rTheta, \@XYa, \@BLa, \@rLen, + $XY, $XYweiter, $BBoxg, $bFlag); + $errn = $synterr, goto error if !$buf->NextToken(";"); + } + else + { + if ($buf->NextToken("C")) + { + $XY->eq($M); + } + else + { + $errn = $interr, goto error if !$buf->GetInt($iN); + $errn = $badargerr, goto error if $iN>=$iAnz; + $XY->eq($XYa[$iN]); + # save globale ring-specific angles (top, bottom, radial) + $iAngleT = $ta[$iN]; + $iAngleB = $ba[$iN]; + $iAngleBond = $iAngleR = $ra[$iN]; + $Theta = \@rTheta; + } + $errn = $colonerr, goto error if !$buf->NextToken(":"); + + $BBox->init($XY); + $errn = $synterr, goto error if !&fliste($XY, $BBox, $bFlag, ";"); + $BBoxg->MinMax($BBox); + } + } + + $XYweiter->eq($XYg); +&trace("ring OK", $bFlag); + $level--; + return $true; + +error: + $level--; + &error($errn, "ring"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// bond(<winkel> [, [<Typ>], [<Len>]]) +#// bond(#<n> [, [<Typ>]]) +#// bond([<winkel>] [+|-] r|b|t|v [/][t][+|- ...] [, [<Typ>], [<Len>]]) +#// +sub bond +{ + my ($XYg, $XYweiter, $BBoxg, $bFlag) = @_; + my $errn = 0; + $level++; + +&trace("bond", $bFlag); + # parse parameter list, default is single bond, normal length + my ($iAngle, $rAngle); + $errn = $lberr, goto error if !$buf->NextToken("("); +bond_start: + my ($iType, $rLen) = (0, $rLenN); + if ($buf->NextToken("#")) + { + my ($n, $tmp); + $errn = $interr, goto error if !$buf->GetInt($n); + if ($buf->NextToken(",")) + { + $iType = $tmp if $buf->GetBondType($tmp); + } + $errn = $nexerr, goto error if !defined($posXY[$n]); + $iAngle = getangle($XYg, $posXY[$n]); + $rAngle = (90-$iAngle)*$pi/180; + $rLen = getlength($XYg, $posXY[$n]); + } + else + { + $iAngle = $buf->GetInt($tmp) ? $tmp : 0; + my ($term, $faktor) = (0,0); + if ($buf->NextToken("+")) + { $faktor = 1; } + elsif ($buf->NextToken("-")) + { $faktor = -1; } + # ring-specific global values? (top/bottom/radial angle) + if ($buf->NextToken("t")) + { $term = $iAngleT; } + elsif ($buf->NextToken("b")) + { $term = $iAngleB; } + elsif ($buf->NextToken("r")) + { $term = $iAngleR; } + elsif ($buf->NextToken("l")) + { $term = $iAngleBond; } + elsif ($buf->NextToken("v(")) + { + my $tmp; + $errn = $interr, goto error if !$buf->GetInt($tmp); + $errn = $rberr, goto error if !$buf->NextToken(")"); + $term = $Theta->[$tmp] % 360; + } + else + { + $term = 0; + } + $term += ((($term%360)/45)%2? 60 : -60) if $buf->NextToken("/"); + $term -= ((($term%360)/45)%2? 60 : -60) if $buf->NextToken("\\"); + $term -= ((($term%360)/45)%2? 60 : -60) if $buf->NextToken("t"); + while ($buf->NextToken("+")) { $term += 60; } + while ($buf->NextToken("-")) { $term -= 60; } + $term = 180-$term if $buf->NextToken("|"); + $iAngle += $term; + $iAngle += 180 if $faktor<0; + if ($buf->NextToken(",")) + { + my $tmp; + $iType = $tmp if $buf->GetBondType($tmp); + if ($buf->NextToken(",")) + { + $rLen = $tmp if $buf->GetBondLen($tmp); + } + } + $rAngle = (90-$iAngle) * $pi/180; + } + + # OK, do the work! + $XYweiter->eq($XYg); + $XYweiter->translate(sin($rAngle)*$rLen, cos($rAngle)*$rLen); + $BBoxg->MinMax($XYg); + $BBoxg->MinMax($XYweiter); + + if ($bFlag) + { + print OUT $be->bond($XYg->{"x"}, $XYg->{"y"}, + $iAngle, $rLen, $iType); + } + $iAngleBond = $iAngle; + + $XYg->eq($XYweiter), goto bond_start if $buf->NextToken(";"); + $errn = $rberr, goto error if !$buf->NextToken(")"); + +&trace("bond OK", $bFlag); + $level--; + return $true; + +error: + $level--; + &error($errn, "bond"); + return $false; +} + + +#/////////////////////////////////// +# general function for text output +sub atom_ +{ + my ($cText, $iPos, $iPosCont, $bErase, $XYg, $XYweiter, $BBoxg, + $bFlag) = @_; + + # read dimensions of text from dimension hash + my ($wd, $ht, $dp) = $texthash{$cText} =~ /^A:(.+)pt,(.+)pt,(.+)pt/; + my $TextBBox = new bbox(0,0, $wd, $ht); +# 14.4.2001 IK - class type changed +# my $Null = new bbox(); + my $Null = new loc(); + my $XY = new loc(); + + # bestimme Startpunkt, sodass BBox in Relation iPos zu XYg steht + $TextBBox->OrigConPoint($iPos, $XY, $Null); + # XY is no correct starting point, shift BBox + $XY->translate($XYg); + $TextBBox->translate($XY); + $TextBBox->ToConPoint($iPosCont, $XYweiter); + $XYg->eq($XY); + $TextBBox->{"yu"} -= $dp; + $BBoxg->MinMax($TextBBox); + + if ($bFlag) + { + # erase background before writing text + print TMP $be->erase($XY->{"x"}, $XY->{"y"}-$dp, $wd, $ht+$dp) if $bErase; + print TMP $be->text($XY->{"x"}, $XY->{"y"}, $cText); + } +} + + +#//////////////////////////////////////////////////////// +#// +#// atom(<Text> [, [<pos>][, [<contpos>] [, <erase>[]]]]) +#// +sub atom +{ + my $errn = 0; + $level++; +&trace("atom", $bFlag); + + # parse parameter list + my $cText; + my ($iPos, $iPosCont, $bErase) = ($bbox::SB_C, $bbox::SB_C, 1); + my $tmp; + $errn = $lberr, goto error if !$buf->NextToken("("); + $errn = $texerr, goto error if !$buf->GetText($cText); + if ($buf->NextToken(",")) + { + $iPos = $tmp if $buf->GetPos($tmp); + if ($buf->NextToken(",")) + { + $iPosCont = $tmp if $buf->GetPos($tmp); + if ($buf->NextToken(",")) + { + $bErase = $tmp if $buf->GetInt($tmp); + } + } + } + $errn = $rberr, goto error if !$buf->NextToken(")"); + &atom_($cText, $iPos, $iPosCont, $bErase, @_); + +&trace("atom OK", $bFlag); + $level--; + return $true; + +error: + $level--; + &error($errn, "atom"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// saveXY(#<n>) / restoreXY(#<n>) +#// +sub saveXY +{ + my ($XYstart) = @_; + my $errn = 0; + my $XY = new loc($XYstart); + $level++; + + # parse parameter list + my $n; + $errn = $lberr, goto error if !$buf->NextToken("(#"); + $errn = $interr, goto error if !$buf->GetInt($n); + if ($buf->NextToken(",")) + { + my ($iAngle, $rLen); + $errn = $interr, goto error if !$buf->GetInt($iAngle); + $errn = $komma, goto error if !$buf->NextToken(","); + $errn = $lenerr, goto error if !$buf->GetBondLen($rLen); + $XY->translate(cos($iAngle*$pi/180)*$rLen, sin($iAngle*$pi/180)*$rLen); + } + $errn = $rberr, goto error if !$buf->NextToken(")"); + + $posXY[$n] = $XY->new(); + + $level--; + return $true; + +error: + $level--; + &error($errn, "saveXY"); + return $false; +} + +sub restoreXY +{ + my ($XYweiter) = @_; + my $errn = 0; + $level++; + + # parse parameter list + my $n; + $errn = $lberr, goto error if !$buf->NextToken("(#"); + $errn = $interr, goto error if !$buf->GetInt($n); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + $XYweiter->eq($posXY[$n]); + + $level--; + return $true; + +error: + $level--; + &error($errn, "restoreXY"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// orbital([<iAngle>] [, [<rWeight>]]) +#// +sub orbital +{ + my ($XYstart, $BBoxg, $bFlag) = @_; + my $errn = 0; + $level++; + + # parse parameter list + my $tmp; + my ($iAngle, $iWeight) = (90, 1); + $errn = $lberr, goto error if !$buf->NextToken("("); + $iAngle = $tmp if $buf->GetInt($tmp); + if ($buf->NextToken(",")) + { + $rWeight = $tmp if $buf->GetReal($tmp); + } + $errn = $rberr, goto error if !$buf->NextToken(")"); + $rWeight *= 0.9*$rLenN; + + my $XY = new loc($XYstart); + $XY->translate(cos($iAngle*$pi/180)*$rWeight, sin($iAngle*$pi/180)*$rWeight); + $BBoxg->MinMax($XY); + $XY->translate(cos(($iAngle+180)*$pi/180)*$rWeight, sin(($iAngle+180)*$pi/180)*$rWeight); + $BBoxg->MinMax($XY); + + if ($bFlag) + { + print OUT $be->orbital($XYstart->{"x"}, $XYstart->{"y"}, + $iAngle, $rWeight); + } + + $level--; + return $true; + +error: + $level--; + &error($errn, "orbital"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// fliste :== element fliste | <endtoken> +#// element :== bond | atom | ring | branch | saveXY | restoreXY | orbital | +#// save | restore | set +#// +sub fliste +{ + my ($XYg, $BBoxg, $bFlag, $EndToken) = @_; + my $XYStart = new loc($XYg); + my $XYweiter = new loc(); + +fliste: + if ($buf->NextToken($EndToken)) + { + return $true; + } + elsif ($buf->NextToken("bond")) + { + $XYStart->eq($XYweiter), goto fliste + if &bond($XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("atom")) + { + $XYStart->eq($XYweiter), goto fliste + if &atom($XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("ring")) + { + $XYStart->eq($XYweiter), goto fliste + if &ring($false, $XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("branch")) + { + $XYStart->eq($XYweiter), goto fliste + if &branch($XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("saveXY")) + { + goto fliste if &saveXY($XYStart); + } + elsif ($buf->NextToken("restoreXY")) + { + goto fliste if &restoreXY($XYStart); + } + elsif ($buf->NextToken("orbital")) + { + goto fliste if &orbital($XYStart, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("save")) + { + goto fliste if &save(); + } + elsif ($buf->NextToken("restore")) + { + goto fliste if &restore($bFlag); + } + elsif ($buf->NextToken("set")) + { + goto fliste if &set($bFlag); + } + + return $false; +} + + +# helper function for spacing +# &space_($iPosCont, $XYweiter) +sub space_ +{ + my ($iPos, $XYweiter) = @_; + + SWITCH: + { + $XYweiter->translate(-$rXS,0), last SWITCH + if $iPos == $bbox::SB_L; + $XYweiter->translate(0,$rYS), last SWITCH + if $iPos == $bbox::SB_T; + $XYweiter->translate($rXS,0), last SWITCH + if $iPos == $bbox::SB_R; + $XYweiter->translate(0,-$rYS), last SWITCH + if $iPos == $bbox::SB_B; + $XYweiter->translate(-$rXS,$rYS), last SWITCH + if $iPos == $bbox::SB_TL; + $XYweiter->translate($rXS,$rYS), last SWITCH + if $iPos == $bbox::SB_TR; + $XYweiter->translate(-$rXS,-$rYS), last SWITCH + if $iPos == $bbox::SB_BL; + $XYweiter->translate($rXS,-$rYS), last SWITCH + if $iPos == $bbox::SB_BR; + } +} + + +#//////////////////////////////////////////////////////// +#// +#// space([<pos>]) +#// +sub space +{ + my ($XYg, $XYweiter, $BBoxg, $bFlag) = @_; + my $errn = 0; + $level++; + + # parse parameter list + my $iPos = $bbox::SB_R; + my $tmp; + + $errn = $lberr, goto error if !$buf->NextToken("("); + $iPos = $tmp if $buf->GetPos($tmp); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + &space_($iPos, $XYweiter); + + $level--; + return $true; + +error: + $level--; + &error($errn, "space"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// gotoXY([<x>] [, [<y>]]) / shiftXY([<dx>] [, [<dy>]]) +#// +sub gotoXY +{ + my ($XYstart, $XYweiter, $BBoxg, $bFlag) = @_; + my $errn = 0; + $level++; + + # parse parameter list + my ($x, $y) = ($XYstart->{"x"}, $XYstart->{"y"}); + my $tmp; + + $errn = $lberr, goto error if !$buf->NextToken("("); + $x = $tmp if $buf->GetInt($tmp); + if ($buf->NextToken(",")) + { + $y = $tmp if $buf->GetInt($tmp); + } + $errn = $rberr, goto error if !$buf->NextToken(")"); + + $XYweiter->eq($x, $y); + $BBoxg->MinMax($XYweiter); + + $level--; + return $true; + +error: + $level--; + &error($errn, "gotoXY"); + return $false; +} + +sub shiftXY +{ + my ($XYstart, $XYweiter, $BBoxg, $bFlag) = @_; + my $errn = 0; + $level++; + + # parse parameter list + my ($dx, $dy) = (0, 0); + my $tmp; + + $errn = $lberr, goto error if !$buf->NextToken("("); + $dx = $tmp if $buf->GetInt($tmp); + if ($buf->NextToken(",")) + { + $dy = $tmp if $buf->GetInt($tmp); + } + $errn = $rberr, goto error if !$buf->NextToken(")"); + + $XYweiter->eq($XYstart); + $XYweiter->translate($dx, $dy); + $BBoxg->MinMax($XYweiter); + + $level--; + return $true; + +error: + $level--; + &error($errn, "shiftXY"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// formula([<pos>] [, [<contpos>] [, <Name>, V|HA|HR, <dy>]]) :== +#// fliste +#// +sub formula +{ + my ($XYstart, $XYweiter, $BBoxg, $bFlag, + $rTextSkip, $fbox, $context, $contextT) = @_; + my ($TM_NONE, $TM_V, $TM_HA, $TM_HR) = (0, 1, 2, 3); + my $errn = 0; + $level++; + +&trace("formula", $bFlag); + # parse parameter list + my ($iTextMode, $iDY, $tmp); + my ($iPos, $iPosCont) = ($bbox::SB_L, $bbox::SB_R); + + # some default angles in case of pure aliphatic compounds + $iAngleT = 90; + $iAngleB = -90; + $iAngleBond = $iAngleR = 30; + + $errn = $lberr, goto error if !$buf->NextToken("("); + $iPos = $tmp if $buf->GetPos($tmp); + if ($buf->NextToken(",")) + { + $iPosCont = $tmp if $buf->GetPos($tmp); + $iTextMode = $TM_NONE; + if ($buf->NextToken(",")) + { + $errn = $texerr, goto error if !$buf->GetText($cText); + + # text size increase formula size due to user-given distance + # - but in multiline mode we have first to check for pure formula + # height, later give a calculated text distance. Therefore user + # must not give distance args! + if ($rTextSkip < 0) + { + $errn = $komma, goto error if !$buf->NextToken(","); + SW: + { $iTextMode = $TM_V, last SW if $buf->NextToken("V"); + $iTextMode = $TM_HA, last SW if $buf->NextToken("HA"); + $iTextMode = $TM_HR, last SW if $buf->NextToken("HR"); + $errn = $synterr, goto error; + } + $errn = $komma, goto error if !$buf->NextToken(","); + $errn = $interr, goto error if !$buf->GetInt($iDY); + } + else + { + $iTextMode = $TM_HA; + $iDY = $rTextSkip; + } + } + } + $errn = $rberr, goto error if !$buf->NextToken("){"); + + my $XY = new loc(); + my $BBox = new bbox(); + my $Null = new loc(); + my $TextXY = new loc(); + my $fobjid = $objid+1; + $objid += 2; + + if (!$bFlag) + # calculate unknown dimensions and then the resulting starting point + { + # calculate size in BBox, starting point is (0,0) + $errn = $synterr, goto error + if !&fliste($XY, $BBox, $false, "}"); + + $context->eq($BBox); # context without text + $contextT->eq($BBox); # text context is equal for textless formulas + + if ($iTextMode != $TM_NONE) + { + $TextXY->{"x"} = ($BBox->{"xo"} + $BBox->{"xu"})/2; + + $TextXY->{"y"} = $BBox->{"yu"} if $iTextMode == $TM_V; + $TextXY->{"y"} = ($BBox->{"yu"}+$BBox->{"yo"})/2 + if $iTextMode == $TM_HA; + $TextXY->{"y"} = $BBox->{"yu"} if $iTextMode == $TM_HR; + + $TextXY->{"y"} -= $iDY; + + my $XYdummy = new loc(); + my $Boxdummy = new bbox(); + # increase formula dimension by text box dimension + $XYT = $TextXY->new(); + &atom_($cText, $bbox::SB_B, $bbox::SB_B, $false, $TextXY, + $XYdummy, $Boxdummy, $bFlag); + + $BBox->MinMax($Boxdummy->{"xu"}, $BBox->{"yu"}); + $BBox->MinMax($Boxdummy->{"xo"}, $BBox->{"yu"}); + if ($iPosCont == $bbox::SB_BL || $iPosCont == $bbox::SB_BR || + $iPosCont == $bbox::SB_B) + { + $BBox->MinMax($BBox->{"xu"}, $TextXY->{"y"}); + } + $contextT->eq($BBox); # context with text box + } + + # bestimme Startpunkt, sodass BBox in Relation iPos zu XYg steht + $BBox->OrigConPoint($iPos, $XY, $Null); + # XY ist nun richtiger Startpunkt. Verschiebe BBox entsprechend + $BBox->translate($XY); + $BBox->translate($XYstart); + $XY->translate($XYstart); + $context->translate($XY); + $contextT->translate($XY); + if ($iTextMode != $TM_NONE) + { + $XYT->translate($XY); + $origin[$fobjid+1] = $XYT->new(); + } + + $BBox->ToConPoint($iPosCont, $XYweiter);# connection point is + # not influenced by text size + &space_($iPosCont, $XYweiter) if !$buf->NextToken("nospace"); + + + # save size and position of object for later use in pass #2 + $origin[$fobjid] = $XY->new(); + + $BBoxg->MinMax($BBox); # formula size + if ($iTextMode != $TM_NONE) # dto with text + { + $BBoxg->MinMax($XYT); + $contextT->MinMax($XYT); # added 1999-05-07 IK + push(@$fbox, $BBox->new()); + } + } + else + # formula can be drawn + { + # get size of formula object + print OUT $be->comment("formula"); + $XY = $origin[$fobjid]; + $BBox->init($XY); + + # draw at final position + &fliste($XY, $BBox, $bFlag, "}"); + $buf->NextToken("nospace"); + + $context->eq($BBox); # context without text + $contextT->eq($BBox); # text context is equal for textless formulas + + if ($iTextMode != $TM_NONE) + { + my $XYdummy = new loc(); + my $Boxdummy = new bbox(); + &atom_($cText, $bbox::SB_B, $bbox::SB_B, $true, $origin[$fobjid+1], + $XYdummy, $Boxdummy, $bFlag); + } + } + + +&trace("formula OK", $bFlag); + $level--; + return $true; + +error: + $level--; + &error($errn, "formula"); + return $false; +} + + +# helper function for arrow +sub TranslatePos +{ + if ($_[0] eq "T") + { + $_[1] = $bbox::SB_BL if $_[1] == $bbox::SB_L; + $_[1] = $bbox::SB_B if $_[1] == $bbox::SB_C; + $_[1] = $bbox::SB_BR if $_[1] == $bbox::SB_R; + } + else + { + $_[1] = $bbox::SB_TL if $_[1] == $bbox::SB_L; + $_[1] = $bbox::SB_T if $_[1] == $bbox::SB_C; + $_[1] = $bbox::SB_TR if $_[1] == $bbox::SB_R; + } +} + + +#//////////////////////////////////////////////////////// +#// +#// arrow([<Winkel>] [, [<Len_Extend>] [, [<Typ>]]]) +#// {text(T|B, <pos>){ sliste } ... +#// } +#// +sub arrow +{ + my ($XYstart, $XYweiter, $BBoxg, $bFlag) = @_; + my $errn = 0; + $level++; + +&trace("arrow", $bFlag); + # parse parameter list + # default: 0 degree, -> + my ($iAngle, $iType, $iLen) = (0, 1, $rArrowExtend); + my $tmp; + + $errn = $lberr, goto error if !$buf->NextToken("("); + $iAngle = ($tmp%360) if $buf->GetInt($tmp); + if ($buf->NextToken(",")) + { + $iLen = $tmp if $buf->GetInt($tmp); + if ($buf->NextToken(",")) + { + $iType = $tmp if $buf->GetArrowType($tmp); + } + } + $errn = $rberr, goto error if !$buf->NextToken("){"); + + my $iBreite = 0; + my $XY = new loc(); + my $XY1 = new loc(); + my $XY2 = new loc(); + my $BBox = new bbox(); +# 15.4.2001 IK bug fixed +# my $Null = new bbox(); + my $Null = new loc(); + my $BBox1 = new bbox(); + my $BBox2 = new bbox(); + my ($iPos1, $iPos2, $iPos) = (-1, -1, 0); + + my $tmpObjID = $objid+1; + $objid += 4; + my ($objID1, $objID2, $Ptr1, $Ptr2); + + if (!$bFlag) + # bestimme Ausdehnungen der beiden Beschriftungen + { + my $iHPos; + while (!$buf->NextToken("}")) + { + $errn = $synterr, goto error if !$buf->NextToken("text"); + $errn = $lberr, goto error if !$buf->NextToken("("); + $errn = $poserr, goto error if !$buf->GetPos($iHPos); + $errn = $poserr, goto error + if ($iHPos != $bbox::SB_T && $iHPos != $bbox::SB_B); + $errn = $komma, goto error if !$buf->NextToken(","); + $errn = $poserr, goto error if !$buf->GetPos($iPos); + $errn = $poserr, goto error + if ($iPos != $bbox::SB_L && $iPos != $bbox::SB_C && $iPos != $bbox::SB_R); + $errn = $rberr, goto error if !$buf->NextToken("){"); + $BBox->init(0,0); + $XY->eq(0,0); + my $Ptr = $buf->GetPtr(); + my $objIDtmp = $objid; + $errn = $synterr, goto error + if !&sliste($XY, $BBox, $false, -1, 0, "}"); + if ($iHPos==$bbox::SB_T) + { + $BBox1->eq($BBox); + $objID1 = $objIDtmp; + $iPos1 = $iPos; + $Ptr1 = $Ptr; + } + else + { + $BBox2->eq($BBox); + $iPos2 = $iPos; + $objID2 = $objIDtmp; + $Ptr2 = $Ptr; + } + } + + # position marker inconsistent ? + $errn = $incargerr, goto error if + ($iPos1 != -1 && $iPos2 != -1 && $iPos1 != $iPos2); + # arrow length is max(Breite1, Breite2) + 2*arrow_extend + if ($iAngle<45 || $iAngle >=315 || ($iAngle >=135 && $iAngle <225)) + { + $iBreite = &max($BBox1->width(), $BBox2->width()); + } + else + { + $iBreite = &max($BBox1->height(), $BBox2->height()); + } + $iBreite += 2*$iLen; + + my $XYref = new loc(); + my $iAngleBM = (90-$iAngle)*$pi/180; + my ($ax, $ay) = ($iBreite*sin($iAngleBM), $iBreite*cos($iAngleBM)); + my ($px, $py) = ($ay/$iBreite, -$ax/$iBreite); + + if ($iPos1 != -1) + { + &TranslatePos("T", $iPos1); + if ($iAngle==0) + { + $XYref->eq($iLen, $rArrowSkip) + if $iPos1 == $bbox::SB_BL; + $XYref->eq($iBreite/2, $rArrowSkip) + if $iPos1 == $bbox::SB_B; + $XYref->eq($iBreite-$iLen, $rArrowSkip) + if $iPos1 == $bbox::SB_BR; + } + elsif ($iAngle==180) + { + $XYref->eq(-$iLen, $rArrowSkip) + if $iPos1 == $bbox::SB_BR; + $XYref->eq(-$iBreite/2, $rArrowSkip) + if $iPos1 == $bbox::SB_B; + $XYref->eq(-$iBreite+$iLen, $rArrowSkip) + if $iPos1 == $bbox::SB_BL; + } + elsif ($iAngle==90) + { + $XYref->eq(-$rArrowSkip, $iBreite-$iLen), $iPos1 = $bbox::SB_TR + if $iPos1 == $bbox::SB_BL; + $XYref->eq(-$rArrowSkip, $iBreite/2), $iPos1 = $bbox::SB_R + if $iPos1 == $bbox::SB_B; + $XYref->eq(-$rArrowSkip, $iLen), $iPos1 = $bbox::SB_TR + if $iPos1 == $bbox::SB_BR; + } + elsif ($iAngle==270) + { + $XYref->eq(-$rArrowSkip, -$iLen), $iPos1 = $bbox::SB_TR + if $iPos1 == $bbox::SB_BL; + $XYref->eq(-$rArrowSkip, -$iBreite/2), $iPos1 = $bbox::SB_R + if $iPos1 == $bbox::SB_B; + $XYref->eq(-$rArrowSkip, -$iBreite+$iLen), $iPos1 = $bbox::SB_BR + if $iPos1 == $bbox::SB_BR; + } + else + { + $XYref->eq(0.5*$ax-$rArrowSkip*$px, 0.5*$ay-$rArrowSkip*$py); + SW: { + $iPos1 = $bbox::SB_BR, last SW if $iAngle<90; + $iPos1 = $bbox::SB_TR, last SW if $iAngle<180; + $iPos1 = $bbox::SB_TL, last SW if $iAngle<270; + $iPos1 = $bbox::SB_BL, last SW; + } + } + $BBox1->OrigConPoint($iPos1, $XY1, $Null); + $BBox1->translate($XY1); + $BBox1->translate($XYstart); + $BBox1->translate($XYref); + $XY1->translate($XYstart); + $XY1->translate($XYref); + $BBoxg->MinMax($BBox1); + $objid = $objID1; + $buf->SetPtr($Ptr1); + &sliste($XY1, $BBox, $false, -1, 0, "}"); + } + if ($iPos2 != -1) + { + &TranslatePos("B", $iPos2); + if ($iAngle==0) + { + $XYref->eq($iLen, -$rArrowSkip) + if $iPos2 == $bbox::SB_TL; + $XYref->eq($iBreite/2, -$rArrowSkip) + if $iPos2 == $bbox::SB_T; + $XYref->eq($iBreite-$iLen, -$rArrowSkip) + if $iPos2 == $bbox::SB_TR; + } + elsif ($iAngle==180) + { + $XYref->eq(-$iLen, -$rArrowSkip) + if $iPos2 == $bbox::SB_TR; + $XYref->eq(-$iBreite/2, -$rArrowSkip) + if $iPos2 == $bbox::SB_T; + $XYref->eq(-$iBreite+$iLen, -$rArrowSkip) + if $iPos2 == $bbox::SB_TL; + } + elsif ($iAngle==90) + { + $XYref->eq($rArrowSkip, $iLen), $iPos2 = $bbox::SB_BL + if $iPos2 == $bbox::SB_TL; + $XYref->eq($rArrowSkip, $iBreite-$iLen), $iPos2 = $bbox::SB_TL + if $iPos2 == $bbox::SB_TR; + $XYref->eq($rArrowSkip, $iBreite/2), $iPos2 = $bbox::SB_L + if $iPos2 == $bbox::SB_T; + } + elsif ($iAngle==270) + { + $XYref->eq($rArrowSkip, -$iLen), $iPos2 = $bbox::SB_TL + if $iPos2 == $bbox::SB_TL; + $XYref->eq($rArrowSkip, -$iBreite+$iLen), $iPos2 = $bbox::SB_BL + if $iPos2 == $bbox::SB_TR; + $XYref->eq($rArrowSkip, -$iBreite/2), $iPos2 = $bbox::SB_L + if $iPos2 == $bbox::SB_T; + } + else + { + $XYref->eq(0.5*$ax+$rArrowSkip*$px, 0.5*$ay+$rArrowSkip*$py); + SW1: { + $iPos2 = $bbox::SB_TL, last SW1 if $iAngle<90; + $iPos2 = $bbox::SB_BL, last SW1 if $iAngle<180; + $iPos2 = $bbox::SB_BR, last SW1 if $iAngle<270; + $iPos2 = $bbox::SB_TR, last SW1; + } + } + $BBox2->OrigConPoint($iPos2, $XY2, $Null); + $BBox2->translate($XY2); + $BBox2->translate($XYstart); + $BBox2->translate($XYref); + $XY2->translate($XYstart); + $XY2->translate($XYref); + $BBoxg->MinMax($BBox2); + $objid = $objID2; + $buf->SetPtr($Ptr2); + &sliste($XY2, $BBox, $false, -1, 0, "}"); + } + $buf->NextToken("}"); + + # save corrected origins of objects + $origin[$tmpObjID] = $XY1->new(); + $origin[$tmpObjID+1] = $XY2->new(); + $origin[$tmpObjID+2] = $iBreite; + + # starting point remains at XYstart, ending point is shifted by + # the arrow-vector + $origin[$tmpObjID+3] = $XYstart->new(); + $XYweiter->eq($XYstart); + $XYweiter->translate($ax, $ay); + $BBoxg->MinMax($XYweiter); + + my $iPosCont = $bbox::SB_C; + SWITCH: + { + $iPosCont = $bbox::SB_R, last SWITCH if $iAngle<=22.5 || $iAngle>337.5; + $iPosCont = $bbox::SB_TR, last SWITCH if $iAngle<=67.5; + $iPosCont = $bbox::SB_T, last SWITCH if $iAngle<=112.5; + $iPosCont = $bbox::SB_TL, last SWITCH if $iAngle<=157.5; + $iPosCont = $bbox::SB_L, last SWITCH if $iAngle<=202.5; + $iPosCont = $bbox::SB_BL, last SWITCH if $iAngle<=247.5; + $iPosCont = $bbox::SB_B, last SWITCH if $iAngle<292.5; + $iPosCont = $bbox::SB_BR, last SWITCH if $iAngle<=337.5; + } + &space_($iPosCont, $XYweiter) if !$buf->NextToken("nospace"); + + } + else + # setze im zweiten Lauf alles anhand der bekannten Ma"se zusammen + { + print OUT $be->comment("arrow"); + $XY1 = $origin[$tmpObjID]; + $XY2 = $origin[$tmpObjID+1]; + $iBreite = $origin[$tmpObjID+2]; + $XYstart = $origin[$tmpObjID+3]; + print OUT $be->arrow($XYstart->{"x"}, $XYstart->{"y"}, + $iAngle, $iBreite, $iType); + while (!$buf->NextToken("}")) + { + $buf->NextToken("text"); + $buf->NextToken("("); + $buf->GetPos($iHPos); + $buf->NextToken(","); + $buf->GetPos($iPos); + $buf->NextToken("){"); + if ($iHPos==$bbox::SB_T) + { + print OUT $be->comment("arrow text T"); + &sliste($XY1, $BBox1, $true, -1, 0, "}"); + } + else + { + print OUT $be->comment("arrow text B"); + &sliste($XY2, $BBox2, $true, -1, 0, "}"); + } + } + $buf->NextToken("nospace"); + } + + +&trace("arrow OK", $bFlag); + $level--; + return $true; + +error: + $level--; + &error($errn, "arrow"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// joinh(<n>, [<iPosInner>] [, [<iPos>] [, [<Len_Extend>]]) +#// {[nospace] sliste; +#// ... +#// } +#// +sub joinh +{ + my ($XYstart, $XYweiter, $BBoxg, $bFlag) = @_; + my $errn = 0; + $level++; + +&trace("joinh", $bFlag); + # parse parameter list + my ($iAnz, $iLen, $iPos, $iPosInner, $tmp); + $iLen = $rArrowExtend; + $iPosInner = $bbox::SB_L; # default: left aligned + $iPos = $bbox::SB_BL; + + $errn = $lberr, goto error if !$buf->NextToken("("); + $errn = $interr, goto error if !$buf->GetInt($iAnz); + $errn = $komma, goto error if !$buf->NextToken(","); + $iPosInner = $tmp if $buf->GetPos($tmp); + $errn = $badargerr, goto error if ($iPosInner != $bbox::SB_L && + $iPosInner != $bbox::SB_C && $iPosInner != $bbox::SB_R); + if ($buf->NextToken(",")) + { + $iPos = $tmp if $buf->GetPos($tmp); + if ($buf->NextToken(",")) + { + $iLen = $tmp if $buf->GetInt($tmp); + } + } + $errn = $rberr, goto error if !$buf->NextToken("){"); + + my $XY = new loc(); + my $XYs = new loc(); + my $Null = new loc(); + my $BBox = new bbox(); + my $tmpBBox = new bbox(); + my $tmpObjID = $objid+1; # space for two entries in @size + $objid += 3*$iAnz+2; + my (@Ptr, @ObjID, @myBBox, @rRatio, @iY, @fBBox); + + if (!$bFlag) + # determine dimensions of chains + { + my ($i, $iBreite, $iHoehe, $v) = (0, 0, 0, 0); + @rRatio = (); + while (!$buf->NextToken("}")) + { + $i++; + $XY->eq(0,0); + $tmpBBox->init(0,0); + push(@Ptr, $buf->GetPtr()); + push(@ObjID, $objid); + @fBBox = (); + $errn = $synterr, goto error + if !&sliste($XY, $tmpBBox, $false, 0, \@fBBox, ";"); + # save size of chain + push(@myBBox, $tmpBBox->new()); + $iBreite = &max($iBreite, $tmpBBox->width()); + $iHoehe += $tmpBBox->height(); + $iHoehe += $rChainSep if $i>1; + my $iHMax = 0; + grep(($iHMax = &max($iHMax, $_->height())) && 0, @fBBox); + push(@iY, $iHMax); + push(@rRatio, $v = ($XY->{"y"}-$tmpBBox->{"yu"})/$tmpBBox->height()); + # increase by text height if any + $iHoehe += $rTextSep +$iHMax/2 - $tmpBBox->height()*$v + if $iHMax>0 && ($rTextSep+$iHMax/2>$tmpBBox->height()*$v); + } + $iBreite += $iLen; + + # given number of chains != actual number + $errn = $incargerr, goto error if $i != $iAnz; + + $BBox->init(0,0); + $BBox->MinMax($iBreite, $iHoehe); + $BBox->OrigConPoint($iPos, $XY, $Null); + # XY ist nun richtiger Startpunkt. Verschiebe BBox entsprechend + $BBox->translate($XY); + $BBox->translate($XYstart); + $BBoxg->MinMax($BBox); + $origin[$tmpObjID+1] = $BBox->{"xo"}; + $BBox->ToConPoint($bbox::SB_R, $XYweiter); # y-value will be modified some + # lines later + + # construct chains, dimensions are now known + my $iH = $iHoehe; + SW1: + { + $iPosInner = $bbox::SB_TL, last SW1 if $iPosInner == $bbox::SB_L; + $iPosInner = $bbox::SB_T, last SW1 if $iPosInner == $bbox::SB_C; + $iPosInner = $bbox::SB_TR, last SW1 if $iPosInner == $bbox::SB_R; + } + for ($i=0; $i<$iAnz; $i++) + { + $buf->SetPtr(shift(@Ptr)); + $objid = shift(@ObjID); + $BBox = shift(@myBBox); + my $iYY = shift(@iY); + my $iDY = $rTextSep + $iYY/2; + my $rBoxHeight = $BBox->height(); + my $XYref = new loc($XYstart); + $XYref->translate($XY); + SW: + { + $XYref->translate(0,$iH), last SW if $iPosInner == $bbox::SB_TL; + $XYref->translate(($iBreite-$iLen)/2,$iH) if $iPosInner == $bbox::SB_T; + $XYref->translate($iBreite-$iLen,$iH) if $iPosInner == $bbox::SB_TR; + } + $BBox->OrigConPoint($iPosInner, $XYs, $Null); + $XYs->translate($XYref); + $BBox->init($XYs); + $origin[$tmpObjID+2+$i] = $XYs->new(); + &sliste($XYs, $BBox, $false, $iDY, \@fBBox, ";"); + $v = shift(@rRatio); + $BBox->{"yu"} += $rTextSep + $iYY/2 - $rBoxHeight*$v + if $iYY>0 && ($rTextSep+$iYY > $rBoxHeight*$v); + $box[$tmpObjID+2+$i] = $BBox->new(); + $origin[$tmpObjID+2+$i+$iAnz] = $XYs->new(); + $iH -= $rChainSep + $BBox->height(); + $iH -= $rTextSep + $iYY/2 - $rBoxHeight*$v + if $iYY>0 && ($rTextSep+$iYY > $rBoxHeight*$v); + } + + $XYweiter->{"y"} = ($origin[$tmpObjID+2+$iAnz]->{"y"}+ + $origin[$tmpObjID+2+2*$iAnz-1]->{"y"})/2; + $origin[$tmpObjID] = $XYweiter->{"y"}; + for ($i=0; $i<$iAnz; $i++) + { + $origin[$tmpObjID+2+$i+2*$iAnz] = + $origin[$tmpObjID+2+$i+$iAnz]->{"y"}-$XYweiter->{"y"}; + } + $buf->NextToken("}"); + } + else + # draw chains on known origins + { + print OUT $be->comment("joinh"); + my $iLineheight = $origin[$tmpObjID]; + my $XO = $origin[$tmpObjID+1]; + my $XYw = new loc(); + my ($iLen, $i) = (0, 0); + while (!$buf->NextToken("}")) + { + $i++; + $XYs = $origin[$tmpObjID+1+$i]; + $XYw = $origin[$tmpObjID+1+$i+$iAnz]; + $iLen = $origin[$tmpObjID+1+$i+2*$iAnz]; + &sliste($XYs, $BBox, $true, 0, 0, ";"); + $BBox = $box[$tmpObjID+1+$i]; + print OUT $be->comment(sprintf "chain %d", $i); + print OUT $be->arrow($XYw->{"x"}, $XYw->{"y"}, + 0, $XO-$XYw->{"x"}, 0, sprintf "joinh BOND %d", $i); + print OUT $be->arrow($XO, $XYw->{"y"}, $iLen>0 ? -90 : 90, + abs($iLen), 0, sprintf "joinh BOND %d", $i); + } + } + +&trace("joinh OK", $bFlag); + $level--; + return $true; + +error: + $level--; + &error($errn, "joinh"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// joinv(<n>, [<iPosInner>] [, [<iPos>] [, [<Len_Extend>]]) +#// {sliste; +#// ... +#// } +#// +sub joinv +{ + my ($XYstart, $XYweiter, $BBoxg, $bFlag) = @_; + my $errn = 0; + $level++; + +&trace("joinv", $bFlag); + # parse parameter list + my ($iAnz, $iLen, $iPos, $iPosInner, $tmp); + $iLen = $rArrowExtend; + $iPosInner = $bbox::SB_T; # default: top aligned + $iPos = $bbox::SB_BL; + + $errn = $lberr, goto error if !$buf->NextToken("("); + $errn = $interr, goto error if !$buf->GetInt($iAnz); + $errn = $komma, goto error if !$buf->NextToken(","); + $iPosInner = $tmp if $buf->GetPos($tmp); + $errn = $badargerr, goto error if ($iPosInner != $bbox::SB_T && + $iPosInner != $bbox::SB_C && $iPosInner != $bbox::SB_B); + if ($buf->NextToken(",")) + { + $iPos = $tmp if $buf->GetPos($tmp); + if ($buf->NextToken(",")) + { + $iLen = $tmp if $buf->GetInt($tmp); + } + } + $errn = $rberr, goto error if !$buf->NextToken("){"); + + my $XY = new loc(); + my $XYs = new loc(); + my $Null = new loc(); + my $BBox = new bbox(); + my $tmpBBox = new bbox(); + my $tmpObjID = $objid+1; # space for two entries in @size + $objid += 2*$iAnz+2; + my (@Ptr, @ObjID, @myBBox); + + if (!$bFlag) + # determine dimensions of chains + { + my ($i, $iBreite, $iHoehe) = (0, 0, 0); + while (!$buf->NextToken("}")) + { + $i++; + $XY->eq(0,0); + $tmpBBox->init(0,0); + push(@Ptr, $buf->GetPtr()); + push(@ObjID, $objid); + $errn = $synterr, goto error + if !&sliste($XY, $tmpBBox, $false, -1, 0, ";"); + # save size of chain + push(@myBBox, $tmpBBox->new()); + $iHoehe = &max($iHoehe, $tmpBBox->height()); + $iBreite += $tmpBBox->width(); + $iBreite += $rChainSep if $i>1; + } + $iHoehe += $iLen; + + # given number of chains != actual number + $errn = $incargerr, goto error if $i != $iAnz; + + $BBox->init(0,0); + $BBox->MinMax($iBreite, $iHoehe); + $BBox->OrigConPoint($iPos, $XY, $Null); + # XY ist nun richtiger Startpunkt. Verschiebe BBox entsprechend + $BBox->translate($XY); + $BBox->translate($XYstart); + $BBoxg->MinMax($BBox); + + $BBox->ToConPoint($bbox::SB_B, $XYweiter); # x-value will be modified some + # lines later + $origin[$tmpObjID+1] = $XYweiter->new(); + # construct chains, dimensions are now known + my $iB = 0; + SW1: + { + $iPosInner = $bbox::SB_TL, last SW1 if $iPosInner == $bbox::SB_T; + $iPosInner = $bbox::SB_L, last SW1 if $iPosInner == $bbox::SB_C; + $iPosInner = $bbox::SB_BL, last SW1 if $iPosInner == $bbox::SB_B; + } + for ($i=0; $i<$iAnz; $i++) + { + $buf->SetPtr(shift(@Ptr)); + $objid = shift(@ObjID); + $BBox = shift(@myBBox); + my $XYref = new loc($XYstart); + $XYref->translate($XY); + SW: + { + $XYref->translate($iB,$iHoehe), last SW if $iPosInner == $bbox::SB_TL; + $XYref->translate($iB, ($iHoehe-$iLen)/2+$iLen) if $iPosInner == $bbox::SB_L; + $XYref->translate($iB, $iLen) if $iPosInner == $bbox::SB_BL; + } + $BBox->OrigConPoint($iPosInner, $XYs, $Null); + $XYs->translate($XYref); + $BBox->init($XYs); + $origin[$tmpObjID+2+$i] = $XYs->new(); + &sliste($XYs, $BBox, $false, -1, 0, ";"); + $box[$tmpObjID+2+$i] = $BBox->new(); + $origin[$tmpObjID+2+$i+$iAnz] = $XYs->new(); + $iB += $rChainSep + $BBox->width(); + } + + $XYweiter->{"x"} = ($origin[$tmpObjID+2+$iAnz]->{"x"}+ + $origin[$tmpObjID+2+2*$iAnz-1]->{"x"})/2; + $origin[$tmpObjID] = $XYweiter->{"x"}; + $buf->NextToken("}"); + } + else + # draw chains on known origins + { + print OUT $be->comment("joinv"); + my $iLinewidth = $origin[$tmpObjID]; + my $YU = $origin[$tmpObjID+1]->{"y"}; + my $XYw = new loc(); + my $i = 0; + while (!$buf->NextToken("}")) + { + $i++; + $XYs = $origin[$tmpObjID+1+$i]; + $XYw = $origin[$tmpObjID+1+$i+$iAnz]; + &sliste($XYs, $BBox, $true, -1, 0, ";"); + $BBox = $box[$tmpObjID+1+$i]; + my $y = $XYw->{"y"}; + print OUT $be->comment(sprintf "chain %d", $i); + print OUT $be->arrow($XYw->{"x"}, $XYw->{"y"}, + -90, $XYw->{"y"}-$YU, 0, + sprintf "joinv BOND %d", $i); + print OUT $be->arrow($XYw->{"x"}, $YU, + $XYw->{"x"} > $iLinewidth ? 180 : 0, + abs($XYw->{"x"} - $iLinewidth), 0, sprintf "joinv BOND %d", $i); + } + } + +&trace("joinv OK", $bFlag); + $level--; + return $true; + +error: + $level--; + &error($errn, "joinv"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// multiline(<n> [, [<iInnerPos>] [, [<iPos>] [, [<iPosCont>]]]]) +#// {sliste; +#// ... +#// } +#// +sub multiline +{ + my ($XYstart, $XYweiter, $BBoxg, $bFlag, $context, $contextT) = @_; + my $errn = 0; + $level++; + +&trace("multiline", $bFlag); + # parse parameter list + my $iAnz; + my ($iPosInner, $iPos, $iPosCont) = ($bbox::SB_L, $bbox::SB_L, $bbox::SB_R); + my $tmp; + $errn = $lberr, goto error if !$buf->NextToken("("); + $errn = $interr, goto error if !$buf->GetInt($iAnz); + if ($buf->NextToken(",")) + { + $iPosInner = $tmp if $buf->GetPos($tmp); + $errn = $badargerr, goto error if ($iPosInner != $bbox::SB_L && + $iPosInner != $bbox::SB_C && $iPosInner != $bbox::SB_R); + if ($buf->NextToken(",")) + { + $iPos = $tmp if $buf->GetPos($tmp); + if ($buf->NextToken(",")) + { + $iPosCont = $tmp if $buf->GetPos($tmp); + } + } + } + $errn = $rberr, goto error if !$buf->NextToken("){"); + + my $XY = new loc(); + my $XYref = new loc(); + my $Null = new loc(); + my $BBox = new bbox(); + my $tmpObjID = $objid+1; # space for two entries in @size + $objid += $iAnz; + my (@iY, @myBBox, @fBBox, @rRatio, @Ptr, @ObjID); + + if (!$bFlag) + # determine dimensions of lines + { + my ($i, $iBreite, $iHoehe, $v) = (0, 0, 0, 0); + @rRatio = (); + while (!$buf->NextToken("}")) + { + $i++; + $XY->eq(0,0); + $BBox->init(0,0); + push(@Ptr, $buf->GetPtr()); + push(@ObjID, $objid); + @fBBox = (); + # test formula without text if any -> pure height of formulas + $errn = $synterr, goto error + if !&sliste($XY, $BBox, $false, 0, \@fBBox, ";"); + # save size of chain + push(@myBBox, $BBox->new()); + $iBreite = &max($iBreite, $BBox->width()); + $iHoehe += $BBox->height(); + my $iHMax = 0; + grep(($iHMax = &max($iHMax, $_->height())) && 0, @fBBox); + push(@iY, $iHMax); + # increase by text height if any + push(@rRatio, $v = ($XY->{"y"}-$BBox->{"yu"})/$BBox->height()); + $iHoehe += $rTextSep+$iHMax/2 - $BBox->height()*$v + if $iHMax>0 && ( $rTextSep+$iHMax/2 > $BBox->height()*$v); + $iHoehe += $rMultilineSep if $i>1; + } + # given number of chains != actual number + $errn = $incargerr, goto error if $i != $iAnz; + + $BBox->init(0,0); + $BBox->MinMax($iBreite, $iHoehe); + $BBox->OrigConPoint($iPos, $XY, $Null); + # XY ist nun richtiger Startpunkt. Verschiebe BBox entsprechend + $BBox->translate($XY); + $BBox->translate($XYstart); + $BBoxg->MinMax($BBox); + $context->eq($BBox); + $contextT->eq($BBox); + + $BBox->ToConPoint($iPosCont, $XYweiter); + &space_($iPosCont, $XYweiter) if !$buf->NextToken("nospace"); + + my $XYorig = new loc($BBox->{"xu"}, $BBox->{"yu"}); + # construct lines, dimensions are now known + my $XYs = new loc(); + my $iH = $iHoehe; + for ($i=0; $i<$iAnz; $i++) + { + $buf->SetPtr(shift(@Ptr)); + $objid = shift(@ObjID); + $BBox = shift(@myBBox); + my $iYY = shift(@iY); + my $iDY = $rTextSep + $iYY/2; + my $rBoxHeight = $BBox->height(); + $iH -= $rBoxHeight/2; + my $XYref = new loc($XYorig); + $XYref->translate(0,$iH) if $iPosInner == $bbox::SB_L; + $XYref->translate(($iBreite-$iLen)/2,$iH) if $iPosInner == $bbox::SB_C; + $XYref->translate($iBreite-$iLen,$iH) if $iPosInner == $bbox::SB_R; + $BBox->OrigConPoint($iPosInner, $XYs, $Null); + $XYs->translate($XYref); + $BBox->init($XYs); + $origin[$tmpObjID+$i] = $XYs->new(); + &sliste($XYs, $BBox, $false, $iDY, \@fBBox, ";"); + $v = shift(@rRatio); + $iH -= $rChainSep + $rBoxHeight/2; + $iH -= $rTextSep + $iYY/2 - $rBoxHeight*$v + if ($iYY>0 && $rTextSep+$iYY/2 > $rBoxHeight*$v); + } + $buf->NextToken("}"); + } + else + # setze im zweiten Lauf alles anhand der bekannten Ma"se zusammen + { + print OUT $be->comment("multiline"); + my $i = 0; + while (!$buf->NextToken("}")) + { + $i++; + $be->comment(sprintf("chain %d", $i)); + $XYs = $origin[$tmpObjID+$i-1]; ## "-1" added 1999-05-07 IK + &sliste($XYs, $BBox, $true, 0, 0, ";"); + } + $buf->NextToken("nospace"); + } + +&trace("multiline OK", $bFlag); + $level--; + return $true; + +error: + $level--; + &error($errn, "multiline"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// bracket() | bracket([]) | bracket([) | bracket(]) +#// +sub bracket +{ + my ($BBox, $bFlag) = @_; + my $errn; + $level++; + + my ($bLeft, $bRight) = ($true, $true); + $errn = $lberr, goto error if !$buf->NextToken("("); + if ($buf->NextToken("[]")) + { $bLeft = $bRight = $true; } + elsif ($buf->NextToken("[")) + { $bLeft = $true; $bRight = $false; } + elsif ($buf->NextToken("]")) + { $bLeft = $false; $bRight = $true; } + $errn = $rberr, goto error if !$buf->NextToken(")"); + + $objid++; + if (!$bFlag) + { + $origin[$objid] = $BBox->new(); + } + else + { + $BBox = $origin[$objid]; + if ($bLeft) + { + print OUT $be->line($BBox->{"xu"}-$fboxsep, $BBox->{"yu"}-$fboxsep, + 0, 6+$fboxsep); + print OUT $be->line($BBox->{"xu"}-$fboxsep, $BBox->{"yu"}-$fboxsep, + 90 ,$BBox->height()+2*$fboxsep); + print OUT $be->line($BBox->{"xu"}-$fboxsep, $BBox->{"yo"}+$fboxsep, + 0, 6+$fboxsep); + } + if ($bRight) + { + print OUT $be->line($BBox->{"xo"}+$fboxsep, $BBox->{"yu"}-$fboxsep, + 180, 6+$fboxsep); + print OUT $be->line($BBox->{"xo"}+$fboxsep, $BBox->{"yu"}-$fboxsep, + 90 ,$BBox->height()+2*$fboxsep); + print OUT $be->line($BBox->{"xo"}+$fboxsep, $BBox->{"yo"}+$fboxsep, + 180, 6+$fboxsep); + } + } + + return $true; + +error: + $level--; + &error($errn, "bracket"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// fbox +#// +sub fbox +{ + my ($BBox, $bFlag) = @_; + $level++; + + $objid++; + if (!$bFlag) + { + $origin[$objid] = $BBox->new(); + } + else + { + $BBox = $origin[$objid]; + print OUT $be->line($BBox->{"xu"}-$fboxsep, $BBox->{"yu"}-$fboxsep, + 0, $BBox->width()+2*$fboxsep); + print OUT $be->line($BBox->{"xu"}-$fboxsep, $BBox->{"yu"}-$fboxsep, + 90 ,$BBox->height()+2*$fboxsep); + print OUT $be->line($BBox->{"xo"}+$fboxsep, $BBox->{"yu"}-$fboxsep, + 90 ,$BBox->height()+2*$fboxsep); + print OUT $be->line($BBox->{"xu"}-$fboxsep, $BBox->{"yo"}+$fboxsep, + 0, $BBox->width()+2*$fboxsep); + } + + return $true; +} + + +#//////////////////////////////////////////////////////// +#// +#// setcontext(#<Nr>, <pos>) +#// savecontext(#<Nr>) +#// +sub setcontext +{ + my ($XYstart, $XYweiter, $BBoxg, $bFlag) = @_; + my $errn; + $level++; + + my $i; + my $iPos; + $errn = $lberr, goto error if !$buf->NextToken("(#"); + $errn = $interr, goto error if !$buf->GetInt($i); + $errn = $komma, goto error if !$buf->NextToken(","); + $errn = $poserr, goto error if !$buf->GetPos($iPos); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + $errn = $nexerr, goto error if !defined($contextlist[$i]); + if ($iPos==$bbox::SB_B || $iPos==$bbox::SB_BL || $iPos==$bbox::SB_BR) + { + $contextTlist[$i]->ToConPoint($iPos, $XYweiter); + } + else + { + $contextlist[$i]->ToConPoint($iPos, $XYweiter); + } + &space_($iPos, $XYweiter) if !$buf->NextToken("nospace"); + return $true; + +error: + $level--; + &error($errn, "setcontext"); + return $false; +} + +sub savecontext +{ + my ($context, $contextT) = @_; + my $errn; + $level++; + + my $i; + $errn = $lberr, goto error if !$buf->NextToken("(#"); + $errn = $interr, goto error if !$buf->GetInt($i); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + $contextlist[$i] = $context->new(); + $contextTlist[$i] = $contextT->new(); + return $true; + +error: + $level--; + &error($errn, "savecontext"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// save(#<n>)/restore(#<n>) +#// set(<cPar>, <iVal>) +#// +sub save +{ + my $errn; + $level++; + my $i; + $errn = $lberr, goto error if !$buf->NextToken("(#"); + $errn = $interr, goto error if !$buf->GetInt($i); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + my $r_par = [$rLenS, $rLenN, $rLenL, $rLW, $rBW, $rBD, $rAW, $rXS, $rYS, + $rArrowSkip, $rArrowExtend, $rChainSep, $rMultilineSep, + $fboxsep]; + $par_stack[$i] = $r_par; + return $true; + +error: + $level--; + &error($errn, "save"); + return $false; +} + +sub restore +{ + my ($bFlag) = @_; + my $errn; + $level++; + my $i; + $errn = $lberr, goto error if !$buf->NextToken("(#"); + $errn = $interr, goto error if !$buf->GetInt($i); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + $errn = $nexerr, goto error if !defined($par_stack[$i]); + my $r_par = $par_stack[$i]; + ($rLenS, $rLenN, $rLenL, $rLW, $rBW, $rBD, $rAW, $rXS, $rYS, + $rArrowSkip, $rArrowExtend, $rChainSep, $rMultilineSep, + $fboxsep) = @$r_par; + + if ($bFlag) + { + print OUT $be->parameter("lw", $rLW); + print OUT $be->parameter("bw", $rBW); + print OUT $be->parameter("aw", $rAW); + print OUT $be->parameter("bd", $rBD); + } + return $true; + +error: + $level--; + &error($errn, "restore"); + return $false; +} + +sub set +{ + my ($bFlag) = @_; + my ($cPar, $rVal); + my $errn; + $level++; + + $errn = $lberr, goto error if !$buf->NextToken("("); + $errn = $texterr, goto error if !$buf->GetText($cPar); + $errn = $komma, goto error if !$buf->NextToken(","); + $errn = $realerr, goto error if !$buf->GetReal($rVal); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + eval('$'."$cPar = $rVal;"); + + if ($bFlag) + { + SW: + { + (print OUT $be->parameter("lw", $rVal)), last SW if $cPar eq 'rLW'; + (print OUT $be->parameter("bw", $rVal)), last SW if $cPar eq 'rBW'; + (print OUT $be->parameter("bd", $rVal)), last SW if $cPar eq 'rBD'; + (print OUT $be->parameter("aw", $rVal)), last SW if $cPar eq 'rAW'; + } + } + + return $true; + +error: + $level--; + &error($errn, "set"); + return $false; +} + +sub scale +{ + my ($bFlag) = @_; + my $errn; + $level++; + my $r; + $errn = $lberr, goto error if !$buf->NextToken("("); + $errn = $realerr, goto error if !$buf->GetReal($r); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + foreach $par ($rLenS, $rLenN, $rLenL, $rLW, $rBW, $rBD, $rAW, $rXS, $rYS, + $rArrowSkip, $rArrowExtend, $rChainSep, $rMultilineSep, + $fboxsep) + { + $par *= $r; + } + + if ($bFlag) + { + print OUT $be->parameter("lw", $rLW); + print OUT $be->parameter("bw", $rBW); + print OUT $be->parameter("aw", $rAW); + print OUT $be->parameter("bd", $rBD); + } + return $true; + +error: + $level--; + &error($errn, "scale"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// emove(#<n1>, <iAngle1>, <ctrl1>, #<n2>, <iAngle2>, <ctrl2>) +#// +sub emove +{ + my ($bFlag) = @_; + my $errn; + $level++; + my ($i, $iAngle, $iCtrl, $j, $jAngle, $jCtrl); + $errn = $lberr, goto error if !$buf->NextToken("(#"); + $errn = $interr, goto error if !$buf->GetInt($i); + $errn = $komma, goto error if !$buf->NextToken(","); + $errn = $interr, goto error if !$buf->GetInt($iAngle); + $errn = $komma, goto error if !$buf->NextToken(","); + $errn = $realerr, goto error if !$buf->GetReal($iCtrl); + $errn = $komma, goto error if !$buf->NextToken(",#"); + $errn = $interr, goto error if !$buf->GetInt($j); + $errn = $komma, goto error if !$buf->NextToken(","); + $errn = $interr, goto error if !$buf->GetInt($jAngle); + $errn = $komma, goto error if !$buf->NextToken(","); + $errn = $realerr, goto error if !$buf->GetReal($jCtrl); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + if ($bFlag) + { + my ($p1, $p2, $pa, $pe); + $pa = new loc($posXY[$i]); + $pa->translate(cos($iAngle*$pi/180)*$rEmove, sin($iAngle*$pi/180)*$rEmove); + $p1 = new loc($posXY[$i]); + $p1->translate(cos($iAngle*$pi/180)*$iCtrl, sin($iAngle*$pi/180)*$iCtrl); + $pe = new loc($posXY[$j]); + $pe->translate(cos($jAngle*$pi/180)*$rEmove, sin($jAngle*$pi/180)*$rEmove); + $p2 = new loc($posXY[$j]); + $p2->translate(cos($jAngle*$pi/180)*$jCtrl, sin($jAngle*$pi/180)*$jCtrl); + print OUT $be->spline($pa->{"x"}, $pa->{"y"}, + $p1->{"x"}, $p1->{"y"}, $p2->{"x"}, $p2->{"y"}, + $pe->{"x"}, $pe->{"y"}, $jAngle+180); + } + return $true; + +error: + $level--; + &error($errn, "emove"); + return $false; +} + +#//////////////////////////////////////////////////////// +#// +#// sliste :== formula | arrow | setcontext | savecontext | +#// showcontext | space | multiline | <endtoken> +#// +sub sliste +{ + my ($XYg, $BBoxg, $bFlag, $rTextSkip, $fbox, $EndToken) = @_; + my $XYStart = new loc($XYg); + my $XYweiter = new loc(); + my $LastContext = new bbox(); + my $LastContextT = new bbox(); +sliste: + if ($buf->NextToken($EndToken)) + { + $XYg->eq($XYweiter); + return $true; + } + elsif ($buf->NextToken("formula")) + { + $XYStart->eq($XYweiter), goto sliste + if &formula($XYStart, $XYweiter, $BBoxg, $bFlag, + $rTextSkip, $fbox, + $LastContext, $LastContextT); + } + elsif ($buf->NextToken("arrow")) + { + $XYStart->eq($XYweiter), goto sliste + if &arrow($XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("joinh")) + { + $XYStart->eq($XYweiter), goto sliste + if &joinh($XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("joinv")) + { + $XYStart->eq($XYweiter), goto sliste + if &joinv($XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("multiline")) + { + $XYStart->eq($XYweiter), goto sliste + if &multiline($XYStart, $XYweiter, $BBoxg, $bFlag, + $LastContext, $LastContextT); + } + elsif ($buf->NextToken("space")) + { + $XYStart->eq($XYweiter), goto sliste + if &space($XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("gotoXY")) + { + $XYStart->eq($XYweiter), goto sliste + if &gotoXY($XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("shiftXY")) + { + $XYStart->eq($XYweiter), goto sliste + if &shiftXY($XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("bracket")) + { + goto sliste if &bracket($LastContext, $bFlag); + } + elsif ($buf->NextToken("fbox")) + { + goto sliste if &fbox($LastContextT, $bFlag); + } + elsif ($buf->NextToken("setcontext")) + { + $XYStart->eq($XYweiter), goto sliste if &setcontext($XYStart, $XYweiter, $BBoxg, $bFlag); + } + elsif ($buf->NextToken("savecontext")) + { + goto sliste if &savecontext($LastContext, $LastContextT); + } + elsif ($buf->NextToken("save")) + { + goto sliste if &save(); + } + elsif ($buf->NextToken("restore")) + { + goto sliste if &restore($bFlag); + } + elsif ($buf->NextToken("set")) + { + goto sliste if &set($bFlag); + } + elsif ($buf->NextToken("scale")) + { + goto sliste if &scale($bFlag); + } + elsif ($buf->NextToken("emove")) + { + goto sliste if &emove($bFlag); + } + + &error($synterr, "sliste"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// schema :== schema(id) +#// { sliste ...} +#// +sub schema +{ + my ($BBox, $rW, $rH) = @_; + my $errn = 0; + my $XY = new loc(); + my $Null = new loc(); + my $lBuf = $buf->GetPtr(); + $level = 0; + $objid = 0; + + &init_param; + $errn = $synterr, goto error if !&sliste($XY, $BBox, $false, -1, 0, "endschema"); + + # save dimensions for use in picture environment size + $$rW = $BBox->width(); + $$rH = $BBox->height(); + + # lies nun alles nochmal, wobei der Startpunkt + # mit der gewuenschten Positionierung angepasst ist + + &init_param; + # write parameter initialization + print OUT $be->comment("initialization section"); + print OUT $be->parameter("lw", $rLW); + print OUT $be->parameter("bw", $rBW); + print OUT $be->parameter("bd", $rBD); + print OUT $be->parameter("aw", $rAW); + + + $shift = new loc(-$BBox->{"xu"}, -$BBox->{"yu"}); + $shift->dump("shift") if $trace; + grep((ref($_) && $_->translate($shift) && 0), @origin); + $BBox->init(0,0); + $XY->eq(0,0); + $buf->SetPtr($lBuf); + $objid = 0; + &sliste($XY, $BBox, $true, -1, 0, "endschema"); + + return $true; + +error: + $level--; + &error($errn, "schema"); + return $false; +} + + +#//////////////////////////////////////////////////////// +#// +#// main routine +#// + +$version = "1.0b 2001-04-10"; + +print "This is OCHEM chemistry compiler version $version\n"; +print "requires OCHEM.STY 3.0e\n"; + +# ##### parse command line ######### +my ($help, $be_type, $preproc, $infile); +GetOptions("h", \$help, "trace=i", \$trace, "type=s", \$be_type, + "pp", \$preproc); +#$be_type = "PS"; +#$preproc = 1; + +if (defined $help) +{ + print "usage: chemie.pl [opt...] <chm-file>\n"; + print " -type <n> output format, PS, PSLATEX, LATEX\n"; + print " default is 2\n"; + print " -trace <level> trace level\n"; + print " -pp use praeprocessor\n"; + print "\n\n"; + exit(0); +} + +$infile = shift; + + +# ##### output device, default is postscript drawing and LaTeX picture text ##### +$be_type = "PSLATEX" unless defined $be_type; +$cCmd = '$be_type = $be::BE_'.$be_type; +eval($cCmd); +$be = new be($be_type); + +# other initialization, tmp file names +my ($tmptex, $tmpfile) = ("tmp.tex", "tmp.dat"); +$errn = 0; +$level = 0; + +# ##### replace with call to your LaTeX ###### +# e.g. "tex386 -format=glatex" +$latexcmd = "latex"; + + + +# ##### start parsing source code ######### +# fill buffer with compressed text and get dimensions of all text fragments +# enclosed in btex...etex +%texthash = (); +$buf = new streambuf(); + +# ##### preprocess input file ? ###### +if (defined $preproc) +{ + ##### replace with call to your preprocessor ###### + `m4 $infile >$tmpfile`; + $buf->LoadBuffer($tmpfile, \%texthash); +} +else +{ + $buf->LoadBuffer($infile, \%texthash); +} + +# check if a special font for text is required +if ($buf->NextToken("font(")) +{ + $errn = $texterr, goto error if !$buf->GetText($cFont); + $errn = $rberr, goto error if !$buf->NextToken(")"); +} + +# +# fill in list of desired preloaded LaTeX packages, if required +# +@packages = (); +while ($buf->NextToken("package(")) +{ + $errn = $texterr, goto error if !$buf->GetText($cPackage); + unshift (@packages, $cPackage); + $errn = $rberr, goto error if !$buf->NextToken(")"); +} +$buf->GetTextSize($tmptex, \%texthash, $be_type, $latexcmd, $cFont, \@packages); + +# check if perl modules are to load +while ($buf->NextToken("require")) +{ + my ($cFile, $cCmd); + $errn = $lberr, goto error if !$buf->NextToken("("); + $errn = $texterr, goto error if !$buf->GetText($cFile); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + require "$cFile.pm"; +} + +# parse each "schema" unit +while ($buf->NextToken("schema")) +{ + # parse parameter list + $errn = $lberr, goto error if !$buf->NextToken("("); + $errn = $texterr, goto error if !$buf->GetText($outfile); + $errn = $rberr, goto error if !$buf->NextToken(")"); + + # open aux files + open(OUT, ">".$outfile); + open(TMP, ">".$tmpfile); + print "[$outfile] "; + $lBackPatch = tell(OUT); + # assume (0,0) for unknown box dimension + print OUT $be->open('chemfont', 0, 0); + + # parse schema + my $BBox = new bbox(); + my ($rW, $rH); + goto error if !&schema($BBox, \$rW, \$rH); + print OUT $be->inter(); + print OUT $be->erase(-1, -1, 0.01, 0.01); + print OUT $be->erase($rW+1, $rH+1, 0.01, 0.01); + close(TMP); + + # load aux file with LaTeX text for output in picture environment + open(TMP, $tmpfile); + print OUT <TMP>; + close(TMP); + + print OUT $be->close(); + seek(OUT, $lBackPatch, 0); + printf OUT $be->open('chemfont', $rW, $rH); + close(OUT); +} + +print "\n"; +exit(0); + +# error +error: +&error($errn, "main"); +print OUT $be->inter(); +print OUT $be->close(); +die "error aborted run ...\n"; diff --git a/support/ochem/echem.sty b/support/ochem/echem.sty new file mode 100644 index 0000000000..e610f66bef --- /dev/null +++ b/support/ochem/echem.sty @@ -0,0 +1,93 @@ +%%%%%%%%%%%%%%%%%% echem.sty %%%%%%%%%%%%%%%%%%%%%%% +% (c) Ingo Kloeckl +% This program can be redistributed and/or modified under the terms +% of the LaTeX Project Public License Distributed from CTAN +% archives in directory macros/latex/base/lppl.txt; either +% version 1 of the License, or any later version. + +% History +% 20.12.1999 v1.0 IK +% +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\RequirePackage{calc} + +\newsavebox{\cbox} + +% Symbol fuer einzelnes Elektron +\newcommand{\echdot} +{{\unitlength=.08\baselineskip% + \begin{picture}(0,0) + \put(0,0){\circle*{2}} + \end{picture}}} +% liegender Balken fuer Elektronenpaar +\newcommand{\echhbar} +{{\unitlength=.08\baselineskip% + \linethickness{0.8\unitlength}% + \begin{picture}(0,0) + \put(-3,0){\line(1,0){6}} + \end{picture}}} +% aufrechter Balken fuer Elektronenpaar +\newcommand{\echvbar} +{{\unitlength=.08\baselineskip% + \linethickness{0.8\unitlength}% + \begin{picture}(2,0)(-1,0) + \put(0,-3){\line(0,1){6}} + \end{picture}}} + +% die horizontalen Symbole (upper und lower) +\newcommand{\hdu}[2][\echdot] +{\sbox{\cbox}{#2}% + \makebox[0pt][l]{\raisebox{1.3\ht\cbox} + {\makebox[\wd\cbox]{#1}}}% +} +\newcommand{\hddu}[1] +{\sbox{\cbox}{#1}% + \makebox[0pt][l]{\raisebox{1.3\ht\cbox} + {\makebox[\wd\cbox] + {\echdot\hspace*{0.6\ht\cbox}\echdot}}}% +} +\newcommand{\hdl}[2][\echdot] +{\sbox{\cbox}{#2}% + \makebox[0pt][l]{\raisebox{-\dp\cbox-0.3\ht\cbox} + {\makebox[\wd\cbox]{#1}}}% +} +\newcommand{\hddl}[1] +{\sbox{\cbox}{#1}% + \makebox[0pt][l]{\raisebox{-\dp\cbox-0.3\ht\cbox} + {\makebox[\wd\cbox] + {\echdot\hspace*{0.6\ht\cbox}\echdot}}}% +} + +% die vertikalen Symbole +\newcommand{\vd}[2][\echdot] +{\sbox{\cbox}{#2}\hspace*{0.1\ht\cbox}% + \raisebox{0.5\ht\cbox}{#1}% + \hspace*{0.1\ht\cbox}% +} +\newcommand{\vdd}[1] +{\sbox{\cbox}{#1}\hspace*{0.1\ht\cbox}% + \makebox[0pt][l]{\raisebox{0.2\ht\cbox}{\echdot}}% + \raisebox{0.8\ht\cbox}{\echdot}% + \hspace*{0.1\ht\cbox}% +} + +% liegende eckige Klammer unten +\newcommand{\atomconnect}[3] +{\sbox{\cbox}{#1#2#3}% + \makebox[0pt][l]% + {\raisebox{-\dp\cbox-.5em}[0pt][1em]% + {\makebox[\wd\cbox][l]{% + \sbox{\cbox}{#1}\hspace{.5\wd\cbox}% + \rule{0.5pt}{0.5em}\hrulefill\rule{0.5pt}{0.5em}% + \sbox{\cbox}{#3}\hspace{.5\wd\cbox}}% + }}% + #1#2#3} + +% einige hilfreiche Abk"urzungen +\newcommand{\2}{\ensuremath{_2}} +\renewcommand{\3}{\ensuremath{_3}} +\newcommand{\sbond}{\,\ensuremath{\cdot}\,} +\newcommand{\dbond}{\,=\,} + + +%%%%%%%%%%%%%%%%%% end of echem.sty %%%%%%%%%%%%%%%%%%%%%%%
\ No newline at end of file diff --git a/support/ochem/formeln.tex b/support/ochem/formeln.tex new file mode 100644 index 0000000000..1f64b7aeda --- /dev/null +++ b/support/ochem/formeln.tex @@ -0,0 +1,59 @@ +\documentclass{report} +\usepackage{german} +\usepackage[separate]{ochem} +\begin{document} + +\begin{chemistry} + formula(L,R,"Indigo",HR,24) + { + ring(,,H,,5,0){ + vertex(,2){}; + 0: bond(r,=C,L) ring(,0,H,,5,r){ + vertex(,2){}; + 1: atom("N") bond(r) atom("H"); + 4: bond(r,=C) atom("O"); + }; + 1: atom("N") bond(r) atom("H"); + 4: bond(r,=C) atom("O"); + } + } +\end{chemistry} + +\begin{chemistry} + formula(L,R,"\shortstack{6,6'-Dibrom-indigo\\Purpur}",HR,24) + { + ring(,,H,,5,0){ + vertex(,2){ 3: bond(r) atom("Br"); }; + 0: bond(r,=C,L) ring(,0,H,,5,r){ + vertex(,2){ 3: bond(r) atom("Br"); }; + 1: atom("N") bond(r) atom("H"); + 4: bond(r,=C) atom("O"); + }; + 1: atom("N") bond(r) atom("H"); + 4: bond(r,=C) atom("O"); + } + } +\end{chemistry} + +\begin{chemistry} + formula(L,R,"Carmins""aure",HR,24) + { ring(,,H){ + vertex(,1,4){ 0: bond(r,,Ln) atom("C",C,R) atom("OOH",L); + 1: bond(r) atom("O",C,L) atom("H",R); + 3: bond(r) atom("C",C,R) atom("H$_3$",L); + }; + vertex(,4,1){ 0: bond(r) atom("O",C,R) atom("H",L); + 3: bond(r) atom("O",C,R) atom("H",L); + 4: bond(r) atom("CO(CHOH)$_4$CH$_3$",L); + 5: bond(r) atom("O",C,R) atom("H",L); + }; + 0: bond(r,=C) atom("O"); + 3: bond(r,=C) atom("O"); + } + } +\end{chemistry} + +\end{document} + + + diff --git a/support/ochem/loc.pm b/support/ochem/loc.pm new file mode 100644 index 0000000000..dc78776b23 --- /dev/null +++ b/support/ochem/loc.pm @@ -0,0 +1,122 @@ +package loc; + +# +# create new location object. +# $loc1 = loc->new() create with default (0,0) +# $loc2 = loc->new(x,y) create with (x,y) +# $loc3 = $loc1->new() clone $loc1 +# +sub new +{ + my $r_loc; + my $pck = shift; # first parameter is class name + if (ref($pck)) + # called as instance method $locobject->new() + { + $r_loc = { "x" => $pck->{"x"}, + "y" => $pck->{"y"} + }; + } + else + # called as class method loc->new() + { + if (@_) + { + my $p1 = shift; + if (ref($p1) eq "loc") + { + $r_loc = { "x" => $p1->{"x"}, + "y" => $p1->{"y"} + }; + } + else + { + my $p2 = shift; + $r_loc = { "x" => $p1, + "y" => $p2 + }; + } + } + else + { + $r_loc = { "x" => 0, + "y" => 0 + }; + } + } + bless $r_loc, 'loc'; + return $r_loc; +} + + +# +# let $loc be equal to $loc2 or P(x,y) +# $loc->eq(x,y) +# $loc->eq($loc2) +# +sub eq +{ + my $r_loc = shift; + my $p1 = shift; + if (ref($p1) eq "loc") + { + $r_loc->{"x"} = $p1->{"x"}; + $r_loc->{"y"} = $p1->{"y"}; + } + else + { + my $p2 = shift; + $r_loc->{"x"} = $p1; + $r_loc->{"y"} = $p2; + } +} + + +# +# adds offset $loc2 or vec(x,y) to $loc +# $loc->translate(x,y) +# $loc->translate($loc2) +# +sub translate +{ + my $r_loc = shift; + my $p1 = shift; + if (ref($p1) eq "loc") + { + $r_loc->{"x"} += $p1->{"x"}; + $r_loc->{"y"} += $p1->{"y"}; + } + else + { + my $p2 = shift; + $r_loc->{"x"} += $p1; + $r_loc->{"y"} += $p2; + } +} + + +# +# rotates around origin counterclockwise +# $loc->rotate(phi) +# +sub rotate +{ + my $r_loc = shift; + my $p1 = shift; + $p1 *= $::pi/180; + my ($x, $y) = ($r_loc->{"x"}, $r_loc->{"y"}); + $r_loc->{"x"} = $x*cos($p1) - $y*sin($p1); + $r_loc->{"y"} = $x*sin($p1) + $y*cos($p1); +} + + +# show values +# $loc->dump( [name] ) +sub dump +{ + my $r_loc = shift; + my $name = shift; + printf "%s (LOC): x = %f, y = %f\n", $name, $r_loc->{"x"}, $r_loc->{"y"}; +} + +1; diff --git a/support/ochem/makePics.pl b/support/ochem/makePics.pl new file mode 100755 index 0000000000..b2ff991fe2 --- /dev/null +++ b/support/ochem/makePics.pl @@ -0,0 +1,75 @@ +#!/usr/bin/perl -w +use strict; + +use Getopt::Long; + +my $help = 0; +my $max = 1; +my $outfile = 'chmout'; +my $namefile = 0; +my $ext = 'jpg'; + +GetOptions( + "help" => \$help, + "n=i" => \$max, + "format=s" => \$ext, + "outfile=s" => \$outfile, + "namefile!" => \$namefile + ); + +if ($help or scalar(@ARGV)==0 ) { + print <<EOH; + +makePics.pl is a script to convert documents with OCHEM formula files +into EPS and other graphics formats. + +Usage: +makePics.pl [--n=<n>] [--outfile=<outfile>] [--[no]namefile] + [--format=<format>] <infile> + + --n=<n> sets the number of formulae to process (should be as big as + there are formula in your document) + --outfile=<outfile> sets the output file base name, appends also the + running number to this base name + --namefile uses the file <infile>.names for naming the resulting EPS- + and other picture files. + --format=<format> sets the output format the EPS should be converted into. + use the extension specifications (jpg, png ...) ImageMagick + use to determine the format. + +Defaults: + --outfile=$outfile + --format=$ext + --n=$max + --nonamefile + +EOH + exit(0); +} + +my $infile = $ARGV[0]; + +if ($namefile) { + my $i = 0; + open(NAMES, "$infile.names") or die "cannot find names file $namefile.names"; + while (my $name = <NAMES>) { + chomp($name); + $i++; + print "converting $i. formula of $infile [$name] into $name.eps and $name.$ext ...\n"; + system("dvips -E -n 1 -p $i -o $name.eps $infile"); + system("convert $name.eps $name.$ext"); + if ($ext eq 'png') { + system("mv $name.png.0 $name.png"); + system("rm $name.png.1"); + } + } + close(NAMES); +} else { + for (my $i=1; $i<=$max; $i++) { + print "converting $i. formula of $infile into $outfile$i.eps and $outfile$i.$ext ...\n"; + system("dvips -E -n 1 -p $i -o $outfile$i.eps $infile"); + system("convert $outfile$i.eps $outfile$i.$ext"); + } +} + + diff --git a/support/ochem/manual.ps b/support/ochem/manual.ps new file mode 100644 index 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setcmykcolor}DC/Orchid{0.32 0.64 0 +0 setcmykcolor}DC/DarkOrchid{0.40 0.80 0.20 0 setcmykcolor}DC/Purple{ +0.45 0.86 0 0 setcmykcolor}DC/Plum{0.50 1 0 0 setcmykcolor}DC/Violet{ +0.79 0.88 0 0 setcmykcolor}DC/RoyalPurple{0.75 0.90 0 0 setcmykcolor}DC +/BlueViolet{0.86 0.91 0 0.04 setcmykcolor}DC/Periwinkle{0.57 0.55 0 0 +setcmykcolor}DC/CadetBlue{0.62 0.57 0.23 0 setcmykcolor}DC +/CornflowerBlue{0.65 0.13 0 0 setcmykcolor}DC/MidnightBlue{0.98 0.13 0 +0.43 setcmykcolor}DC/NavyBlue{0.94 0.54 0 0 setcmykcolor}DC/RoyalBlue{1 +0.50 0 0 setcmykcolor}DC/Blue{1 1 0 0 setcmykcolor}DC/Cerulean{0.94 0.11 +0 0 setcmykcolor}DC/Cyan{1 0 0 0 setcmykcolor}DC/ProcessBlue{0.96 0 0 0 +setcmykcolor}DC/SkyBlue{0.62 0 0.12 0 setcmykcolor}DC/Turquoise{0.85 0 +0.20 0 setcmykcolor}DC/TealBlue{0.86 0 0.34 0.02 setcmykcolor}DC +/Aquamarine{0.82 0 0.30 0 setcmykcolor}DC/BlueGreen{0.85 0 0.33 0 +setcmykcolor}DC/Emerald{1 0 0.50 0 setcmykcolor}DC/JungleGreen{0.99 0 +0.52 0 setcmykcolor}DC/SeaGreen{0.69 0 0.50 0 setcmykcolor}DC/Green{1 0 +1 0 setcmykcolor}DC/ForestGreen{0.91 0 0.88 0.12 setcmykcolor}DC +/PineGreen{0.92 0 0.59 0.25 setcmykcolor}DC/LimeGreen{0.50 0 1 0 +setcmykcolor}DC/YellowGreen{0.44 0 0.74 0 setcmykcolor}DC/SpringGreen{ +0.26 0 0.76 0 setcmykcolor}DC/OliveGreen{0.64 0 0.95 0.40 setcmykcolor} +DC/RawSienna{0 0.72 1 0.45 setcmykcolor}DC/Sepia{0 0.83 1 0.70 +setcmykcolor}DC/Brown{0 0.81 1 0.60 setcmykcolor}DC/Tan{0.14 0.42 0.56 0 +setcmykcolor}DC/Gray{0 0 0 0.50 setcmykcolor}DC/Black{0 0 0 1 +setcmykcolor}DC/White{0 0 0 0 setcmykcolor}DC end + +%%EndProcSet +TeXDict begin @defspecial + + /\par {} def /posx 10 dict def posx begin /c -.5 def /bl 0 def /b +-.5 def /br -1 def /r -1 def /tr -1 def /t -.5 def /tl 0 def /l 0 def +end /posy 10 dict def posy begin /c -.5 def /bl 0 def /b 0 def /br +0 def /r -.5 def /tr -1 def /t -1 def /tl -1 def /l -.5 def end /ftshow +{ /t exch def cvn /p exch def gs translate t stringwidth exch posx +p get mul exch posy p get mul moveto t show gr} def /tr { translate +} def /sc { scale }def /ro { rotate } def /l { lineto } def /s { stroke +} def /m { moveto } def /np { newpath } def /gs { gsave } def /gr { +grestore } def /sb__ { currentlinewidth .7 mul setlinewidth } def /b0 +{ /bl exch def gsave translate rotate newpath 0 0 moveto bl 0 lineto +stroke grestore } def /b1 { /bl exch def gsave translate rotate gsave +1 setgray newpath lw lw 1.5 mul moveto bl lw 2 mul sub 0 rlineto stroke +newpath lw lw -1.5 mul moveto bl lw 2 mul sub 0 rlineto stroke grestore +currentlinewidth 2 mul setlinewidth newpath 0 0 moveto bl 0 lineto +stroke grestore } def /b2 { /bl exch def gsave translate rotate newpath +0 lw -.5 mul moveto bl bw -.5 mul lineto 0 bw rlineto 0 lw .5 mul lineto +closepath fill grestore } def /b3 { /bl exch def gsave translate rotate +newpath 0 lw -.5 mul moveto bl bw -.5 mul lineto 0 bw rlineto 0 lw +.5 mul lineto closepath clip [ bd dup ] 0 setdash bw setlinewidth newpath +0 0 moveto bl 0 lineto stroke grestore } def /b4 { /bl exch def gsave +translate rotate newpath 0 bw -.15 mul moveto bl bw -.15 mul lineto +0 bw .3 mul rlineto 0 bw .15 mul lineto closepath clip [ bd dup ] 0 +setdash bw setlinewidth newpath 0 0 moveto bl 0 lineto stroke grestore +} def /b5 { /bl exch def gsave translate rotate newpath 0 bw .5 mul +moveto bl 0 rlineto 0 bw -.5 mul moveto bl 0 rlineto stroke grestore +} def /b6 { /bl exch def gsave translate rotate newpath 0 0 moveto +bl 0 rlineto stroke sb__ .1 bl mul bw moveto .8 bl mul 0 rlineto stroke +grestore } def /b7 { /bl exch def gsave translate rotate newpath 0 +0 moveto bl 0 rlineto stroke sb__ .1 bl mul bw neg moveto .8 bl mul +0 rlineto stroke grestore } def /b8 { /bl exch def gsave translate +rotate newpath 0 0 moveto bl 0 rlineto stroke sb__ .1 bl mul bw neg +moveto .8 bl mul 0 rlineto .1 bl mul bw moveto .8 bl mul 0 rlineto +stroke grestore } def /b9 { /bl exch def gsave translate rotate currentlinewidth +2 mul setlinewidth 1 setlinecap newpath 0 0 moveto bl 0 lineto stroke +grestore } def /b10 { /bl exch def gsave translate rotate newpath 0 +0 moveto bl 0 rlineto stroke newpath bl 0 moveto bw neg bw neg rlineto +0 bw dup add rlineto closepath fill grestore } def /b11 { /bl exch +def gsave translate rotate newpath 0 0 moveto bl 0 rlineto stroke newpath +0 0 moveto bw bw neg rlineto 0 bw dup add rlineto closepath fill grestore +} def /b12 { pop pop pop pop} def /b13 { /bl exch def gsave translate +rotate newpath 0 bw -.5 mul moveto bl lw -.5 mul lineto 0 lw rlineto +0 bw .5 mul lineto closepath fill grestore } def /b14 { /bl exch def +gsave translate rotate newpath 0 bw -.5 mul moveto bl lw -.5 mul lineto +0 lw rlineto 0 bw .5 mul lineto closepath clip [ bd dup ] 0 setdash +bw setlinewidth newpath 0 0 moveto bl 0 lineto stroke grestore } def +/b15 { /bl exch def gsave translate rotate bw setlinewidth 1 setlinecap +newpath 0 0 moveto bl 0 lineto stroke grestore } def /b16 { /bl exch +def gsave translate rotate newpath 0 0 moveto 3 dict begin /n bl bw +2 mul div cvi 1 add def /blt bl n div def /bwt bw bl blt div mul .5 +mul def n {bwt 0.3 mul bw bwt 0.7 mul bw neg bwt 0 rcurveto} repeat +end stroke grestore } def \par /ar0 { gsave translate rotate 0 0 moveto +0 lineto stroke grestore} def /ar1 { gsave translate rotate 0 0 moveto +dup 0 lineto stroke newpath 0 moveto aw neg dup rlineto 0 aw dup add +rlineto closepath fill grestore} def /ar2 { gsave translate rotate +0 0 moveto 0 lineto stroke newpath 0 0 moveto aw aw rlineto 0 aw dup +add neg rlineto closepath fill grestore} def /ar3 { gsave translate +rotate 0 aw 2 div moveto dup 0 rlineto 0 aw -.5 mul moveto dup 0 rlineto +stroke newpath aw 2 div moveto aw neg aw rlineto 0 aw neg rlineto closepath +fill newpath 0 aw -.5 mul moveto aw 0 rlineto 0 aw neg rlineto closepath +fill grestore} def /ar4 { gsave translate rotate 0 0 moveto dup 0 lineto +stroke newpath 0 moveto aw neg dup rlineto 0 aw dup add rlineto closepath +fill newpath 0 0 moveto aw aw lineto 0 aw -2 mul rlineto closepath +fill grestore} def /ar5 { gsave translate rotate 0 0 moveto dup 0 lineto +stroke newpath dup 0 moveto aw neg dup rlineto 0 aw dup add rlineto +closepath fill newpath 2 div dup aw moveto aw -2 mul dup rlineto aw +neg moveto aw dup add dup rlineto stroke grestore} def /ar6 { gsave +translate rotate 0 0 moveto dup 0 lineto stroke newpath 0 0 moveto +aw aw rlineto 0 aw dup add neg rlineto closepath fill newpath 2 div +dup aw moveto aw -2 mul dup rlineto aw neg moveto aw dup add dup rlineto +stroke grestore} def /atip { gsave translate rotate /maw aw 2 div def +newpath 0 0 moveto maw neg maw rlineto 0 maw -2 mul rlineto closepath +fill grestore } def /slw { .035 setlinewidth }def /m0 { gsave translate +slw dup scale 0 0 .5 0 360 arc closepath stroke grestore } def /m1 +{ gsave translate slw dup scale 0 0 .5 0 360 arc closepath fill grestore +} def /m2 { gsave translate slw dup scale -.5 -.5 moveto 1 0 rlineto +0 1 rlineto -1 0 rlineto closepath stroke grestore } def /m3 { gsave +translate slw dup scale -.5 -.5 moveto 1 0 rlineto 0 1 rlineto -1 0 +rlineto closepath fill grestore } def /m4 { gsave translate slw dup +scale 0 -.5 moveto .5 0 lineto 0 .5 lineto -.5 0 lineto closepath stroke +grestore } def /m5 { gsave translate slw dup scale 0 -.5 moveto .5 +0 lineto 0 .5 lineto -.5 0 lineto closepath fill grestore } def /m6 +{ gsave translate slw dup scale -.5 -.5 moveto 1 0 rlineto -.5 1 rlineto +closepath stroke grestore } def /m7 { gsave translate slw dup scale +-.5 -.5 moveto 1 0 rlineto -.5 1 rlineto closepath fill grestore } +def /m8 { gsave translate slw dup scale -.5 0 moveto 1 0 rlineto 0 +-.5 moveto 0 1 rlineto stroke grestore } def /m9 { gsave translate +slw dup scale -.5 -.5 moveto .5 .5 lineto -.5 .5 moveto .5 -.5 lineto +stroke grestore } def /m10 { gsave translate slw dup scale -.5 -.5 +moveto .5 .5 lineto -.5 .5 moveto .5 -.5 lineto 0 -.5 moveto 0 .5 lineto +stroke grestore } def /m11 { } def + +@fedspecial end +%%BeginFont: ZapfHumanist601BT-Bold +%!PS-AdobeFont-1.0: ZapfHumanist601BT-Bold 003.001 +%%CreationDate: Mon Jun 22 16:09:28 1992 +%%VMusage: 35200 38400 +% Bitstream Type 1 Font Program +% Copyright 1990-1992 as an unpublished work by Bitstream Inc., Cambridge, MA. +% All rights reserved. +% Confidential and proprietary to Bitstream Inc. +% U.S. GOVERNMENT RESTRICTED RIGHTS +% This software typeface product is provided with RESTRICTED RIGHTS. Use, +% duplication or disclosure by the Government is subject to restrictions +% as set forth in the license agreement and in FAR 52.227-19 (c) (2) (May, 1987), +% when applicable, or the applicable provisions of the DOD FAR supplement +% 252.227-7013 subdivision (a) (15) (April, 1988) or subdivision (a) (17) +% (April, 1988). Contractor/manufacturer is Bitstream Inc., +% 215 First Street, Cambridge, MA 02142. +% Bitstream is a registered trademark of Bitstream Inc. +11 dict begin +/FontInfo 9 dict dup begin + /version (003.001) readonly def + /Notice (Copyright 1990-1992 as an unpublished work by Bitstream Inc. All rights reserved. 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by Bitstream Inc., Cambridge, MA. +% All rights reserved. +% Confidential and proprietary to Bitstream Inc. +% U.S. GOVERNMENT RESTRICTED RIGHTS +% This software typeface product is provided with RESTRICTED RIGHTS. Use, +% duplication or disclosure by the Government is subject to restrictions +% as set forth in the license agreement and in FAR 52.227-19 (c) (2) (May, 1987), +% when applicable, or the applicable provisions of the DOD FAR supplement +% 252.227-7013 subdivision (a) (15) (April, 1988) or subdivision (a) (17) +% (April, 1988). Contractor/manufacturer is Bitstream Inc., +% 215 First Street, Cambridge, MA 02142. +% Bitstream is a registered trademark of Bitstream Inc. +11 dict begin +/FontInfo 9 dict dup begin + /version (003.001) readonly def + /Notice (Copyright 1990-1992 as an unpublished work by Bitstream Inc. All rights reserved. Confidential.) readonly def + /FullName (Zapf Humanist 601 Italic) readonly def + /FamilyName (Zapf Humanist 601) readonly def + /Weight (Book) readonly def + /ItalicAngle -10.00 def + /isFixedPitch false def + /UnderlinePosition -136 def + /UnderlineThickness 48 def +end readonly def +/FontName /ZapfHumanist601BT-Italic def +/PaintType 0 def +/FontType 1 def +/FontMatrix [0.001 0 0 0.001 0 0] readonly def +/Encoding StandardEncoding def +/FontBBox {-220 -275 1109 955} readonly def +/UniqueXX 15530395 def +currentdict end +currentfile eexec +a2951840838a4133839ca9d22e2b99f2b61c767cd675080aacfcb24e19cd1336 +739bb64994c56737090b4cec92c9945ff0745ef7ffc61bb0a9a3b849e7e98740 +e56c0b5af787559cc6956ab31e33cf8553d55c0b0e818ef5ec6bf48162eac42e +7380ca921dae1c82b38fd6bcf2001abb5d001a56157094cfe27d8f4eac9693e8 +8372d20358b47e0c3876558ebf757a1fbc5c1cddf62b3c57bf727ef1c4879422 +c142a084d1c7462ac293e097fabe3a3ecfcd8271f259833bac7912707218ec9a 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1990-1992 as an unpublished work by Bitstream Inc., Cambridge, MA. +% All rights reserved. +% Confidential and proprietary to Bitstream Inc. +% U.S. GOVERNMENT RESTRICTED RIGHTS +% This software typeface product is provided with RESTRICTED RIGHTS. Use, +% duplication or disclosure by the Government is subject to restrictions +% as set forth in the license agreement and in FAR 52.227-19 (c) (2) (May, 1987), +% when applicable, or the applicable provisions of the DOD FAR supplement +% 252.227-7013 subdivision (a) (15) (April, 1988) or subdivision (a) (17) +% (April, 1988). Contractor/manufacturer is Bitstream Inc., +% 215 First Street, Cambridge, MA 02142. +% Bitstream is a registered trademark of Bitstream Inc. +11 dict begin +/FontInfo 9 dict dup begin + /version (003.001) readonly def + /Notice (Copyright 1990-1992 as an unpublished work by Bitstream Inc. All rights reserved. Confidential.) readonly def + /FullName (Zapf Humanist 601) readonly def + /FamilyName (Zapf Humanist 601) readonly def + /Weight (Book) readonly def + /ItalicAngle 0 def + /isFixedPitch false def + /UnderlinePosition -136 def + /UnderlineThickness 47 def +end readonly def +/FontName /ZapfHumanist601BT-Roman def +/PaintType 0 def +/FontType 1 def +/FontMatrix [0.001 0 0 0.001 0 0] readonly def +/Encoding StandardEncoding def +/FontBBox {-167 -275 1095 963} readonly def +/UniqueXX 15530394 def +currentdict end +currentfile eexec +a2951840838a4133839ca9d22e2b99f2b61c767cd675080aacfcb24e19cd1336 +739bb64994c56737090b4cec92c9945ff0745ef7ffc61bb0a9a3b849e7e98740 +e56c0b5af787559cc6956ab31e33cf8553d55c0b0e818ef5ec6bf48162eac42e +7380ca921dae1c82b38fd6bcf2001abb5d001a56157094cfe27d8f4eac9693e8 +8372d20358b47e0c3876558ebf757a1fbc5c1cddf62b3c57bf727ef1c4879422 +c142a084d1c7462ac293e097fabe3a3ecfcd8271f259833bac7912707218ec9a +3063bf7385e02d8c1058ac06df00b33b8c018768b278010eb4dd5aa4beb60a07 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lw -.5 mul lineto +0 lw rlineto 0 bw .5 mul lineto closepath clip [ bd dup ] 0 setdash +bw setlinewidth newpath 0 0 moveto bl 0 lineto stroke grestore } def +/b15 { /bl exch def gsave translate rotate bw setlinewidth 1 setlinecap +newpath 0 0 moveto bl 0 lineto stroke grestore } def /b16 { /bl exch +def gsave translate rotate newpath 0 0 moveto 3 dict begin /n bl bw +2 mul div cvi 1 add def /blt bl n div def /bwt bw bl blt div mul .5 +mul def n {bwt 0.3 mul bw bwt 0.7 mul bw neg bwt 0 rcurveto} repeat +end stroke grestore } def \par /ar0 { gsave translate rotate 0 0 moveto +0 lineto stroke grestore} def /ar1 { gsave translate rotate 0 0 moveto +dup 0 lineto stroke newpath 0 moveto aw neg dup rlineto 0 aw dup add +rlineto closepath fill grestore} def /ar2 { gsave translate rotate +0 0 moveto 0 lineto stroke newpath 0 0 moveto aw aw rlineto 0 aw dup +add neg rlineto closepath fill grestore} def /ar3 { gsave translate +rotate 0 aw 2 div moveto dup 0 rlineto 0 aw -.5 mul moveto dup 0 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--- /dev/null +++ b/support/ochem/manual.tex @@ -0,0 +1,10809 @@ +% +%! 20-01-2000 neue bond types +% Enamin-Beispiel +% kann die chemspecial in der präambel sthen? +% hat "furanose" keinen Drehwinkelparameter? +% kommentar mit // anmerken! +% +\documentclass[tech,10pt]{buch} +\usepackage{tabularx, booktabs,moreverb} +\usepackage{epic,eepicemu,biochem,echem} +\usepackage[dvips]{graphics} +\usepackage{ochem} + +\newenvironment{prog} + {\small\verbatim} + {\endverbatim + } + +\newcommand{\textdegree}{\ensuremath{^{\mathrm{o}}}} +\renewcommand{\rmdefault}{bzh} + +%\chemfont{\rmfamily\small} +% +% latex manual +% chemie.pl -pp manual.chm +% latex manual +% makeindex -s tech.ist manual +% dvips manual +% + +\begin{document} +\begin{chemspecial} +package("biochem") +package("echem") +include(`natur.inc') +include(`utils.inc') +define(`bndlen_', `N') +include(`condensed.inc') +include(`cyclohexanes.inc') +require("mncyclib") +require("bicyclib") +require("polycyclib") +\end{chemspecial} + +\frontmatter + +\author{Ingo Kl"ockl} +\subtitle{Benutzerhandbuch \chemversion} +\title{OCHEM} +\maketitle + +Ingo Kl"ockl\\ +Institut f"ur Kernchemie Universit"at Mainz\\ +Fritz Strassmann-Weg 2\\ +D-55099 Mainz\\ +kloeckl@vkcmzd.chemie.uni-mainz.de\\ +ingo.kloeckl@2k-software.de\\ +Gesetzt mit \LaTeX{} und \chemversion.\\*[10cm] +\chemversion\\ +\copyright{} 1999--2001 Ingo Kl"ockl\\ +This program can be redistributed and/or modified under the terms +of the LaTeX Project Public License Distributed from CTAN +archives in directory\\ \texttt{macros/latex/base/lppl.txt}; either +version 1 of the License, or any later version. + +\tableofcontents +\tableofschemes + +% +% +% ------------------------------------------- +% ------------------------------------------- +% ------------------------------------------- +% +% +\mainmatter + +% +% +% +\chapter{Einf"uhrung} + +% +% +\section{"Ubersicht} +Das vorliegende Paket soll den Chemiker in die Lage versetzen, organische +Strukturformeln sowie ganze Reaktionsschemata in \LaTeX-Texte zu integrieren. +Ziel ist, anhand einer einfachen +Beschreibung der Formeln und Reaktionen die genaue Anordnung der einzelnen +Formeln innerhalb des Schemas einem Chemie-Compiler zu "uberlassen, "ahnlich +wie \TeX{} anhand der Befehle Textst"ucke selbst"andig anordnet. Analog +der Erzeugung von Graphiken mit MetaPost werden die chemischen Beschreibungen +mit der \LaTeX-Bearbeitung in eine Textdatei geschrieben, die nach dem Compilieren +\TeX-Fragmente mit den Formelbildern liefert. Die Fragmente werden automatisch +an der Stelle der Chemiebeschreibung in das \LaTeX-Dokument eingef"ugt. +Es ist nicht erforderlich, diese Fragmente neben +den eigentlichen Dokumentdateien aufzuheben, da sie jederzeit durch den +Compiler neu erzeugt werden k"o"nn en, so wie auch Metapost-Graphiken wieder +aus den Sourcen generierbar sind. Haben sich die Formeln jedoch nicht ge"andert, +ist eine Neucompilation nicht erforderlich und der Schritt der Compilation +kann ausgespart werden. In diesem Falle m"ussen die Fragmente nat"urlich noch +existieren. + +Die Aufmerksamkeit der Formelzeichnung richtet sich vor allem auf eine planare +Wiedergabe, worunter auch g"angige schematische Stereodarstellungen +verstanden werden, wie Sesselkonformationen des Zyklohexans oder Verbr"uckungen +bei Polyzyklen, zum Beispiel des Morphins oder Crassanins. Da das +Paket von einer geometrischen Beschreibung der Strukturen ausgeht, k"onnen +komplizierte Ger"uste, wie sie beispielsweise Alkaloiden zu eigen sind, gewisse +Probleme aufwerfen, wenn Sie eine r"aumliche Darstellung anfertigen wollen. +Sie m"ussen in einem solchen Falle "uber die gew"ohnliche Menge an Bindungswinkeln +und -l"angen hinaus individuelle Berechnungen dieser Werte anstellen und flei"sigen +Gebrauch von \verb+saveXY+ und \verb+restoreXY+ machen\footnote{Nichts f"ur +Warmduscher und Schattenparker also.}. OCHEM ist in dieser Hinsicht kein +molecular modelling-Tool (seufz). +Ich glaube, alle zur Beschreibung auch solcher Strukturen erforderlichen +(graphischen) Primitive bereitgestellt zu haben; wenn Sie keine M"oglichkeit +sehen, bestimmte Strukturen zu erzeugen, bin ich "uber einen Hinweis dankbar. + +Mechanistiker k"onnen mit Hilfe kleiner gebogener Pfeile Elektronenverschiebungen +andeuten. Sie werden sehen, da"s die unz"ahligen Mausbewegungen bei +Benutzung eines WYSIWYG-Graphikeditors eine getreue Repr"asentierung in Textform +besitzen und die Formelbeschreibung rasch anwachsen lassen k"onnen. Auch hier +gilt: falls jemand eine gute Idee zur Beschreibung der Pfeilchen hat, m"oge er +sie vorbringen (am besten mit Implementierung :-) ) + +Die Formeln werden mit maximaler Qualit"at in Form eines +Fragments mit PostScript-Code in die \TeX-Dateien +geschrieben, soda"s sie nur mit einem PostScript-Treiber und -drucker +sichtbar sind! Verf"ugen Sie "uber keinen Zugang zu PostScript"=Druckern, k"onnen Sie mit dem +Programm GV oder seinen Derivaten allerdings die PS-Ausgabedateien in andere Druckerformate +konvertieren. Die Texte, die in den Formeln auftreten, werden mit \TeX{} +gesetzt und erfordern somit kein PostScript. +Die Entscheidung zugunsten von PostScript h"angt (neben der Menge an +freier Zeit) vor allem mit den bescheidenen +graphischen F"ahigkeiten des originalen \LaTeX{} zusammen, das keine Linien +unter beliebigem Winkel oder Kreise mit freiem Radius zeichnen kann. Der Compiler +erzeugt jedoch eine generische Ausgabe, die vom Modul \verb+be.pm+ in +verschiedene finale Formate umgesetzt wird. Hier ist auch ein \LaTeX-Ausgabeformat +vorgesehen, das nur \LaTeX-Mittel nutzt, aber aus den erw"ahnten Gr"unden +im allgemeinen keine so sch"onen Formeln liefert (vergleichen Sie selbst, in +welchen F"allen die Ausgabe hochwertig ist und in welchen M"angel auftreten). +Dieses native \LaTeX-Ausgabeformat soll k"unftig jedoch verbessert werden, wobei +vermutlich das Paket \verb+eepic+ zum Einsatz kommen wird. + +% +% +\section{Installation} +Der Chemie-Compiler besteht aus einem Perl-Script, das die eigentliche +Compilierung vornimmt, sowie einigen Modulen, ebenfalls in Perl geschrieben. +Sie ben"otigen die folgenden Dateien in einem Perl-gerechten Verzeichnisbaum: +\begin{prog} +chemie.pl +streambuf.pm +loc.pm +bbox.pm +be.pm +mncyclib.pm +bicyclib.pm +\end{prog} +Das File \verb+chemie.pl+ stellt den eigentlichen Compiler dar und mu"s in ein +Verzeichnis kopiert werden, das im Suchpfad liegt (Variable \verb+PATH+ f"ur +Windows), die anderen Dateien enthalten Hilfsklassen (jaja, alles sehr objektorientiert, wow!). Die +\verb+*lib.pm+-Module sind Bibliotheken f"ur Ringstrukturen. Alle \verb+.pm+"=Dateien +m"ussen in ein Verzeichnis im Perl-Baum kopiert werden, in dem Bibliotheksdateien +liegen, typischerweise kann dies \verb+/perl/5.005/lib+ sein. + +Zur Einbindung in \LaTeX-Dokumente ist die Paketdatei +\begin{prog} +ochem.sty +\end{prog} +in einem von \LaTeX{} durchsuchten Verzeichnis erforderlich. Um die Gr"o"sen +der \TeX-Texte zu ermitteln, ruft der Compiler intern \LaTeX{} auf. Je +nachdem, wie auf Ihrem Rechnern das \LaTeX-System gestartet wird, m"ussen Sie +den Wert von \verb+$latexcmd+ im Script \verb+chemie.pl+ "andern. +Der Default ist zu folgendem Aufruf von \LaTeX{} "aquivalent: +\begin{prog} +latex <datei> +\end{prog} +Die Zeichenfolge \verb+latex+ mu"s zum Beispiel durch +\verb+tex386+ ersetzt werden, falls Sie \LaTeX{} wie folgt starten: +\begin{prog} +tex386 <datei> +\end{prog} +M"ochten Sie die Formeln mit Mitteln von \LaTeX{} setzen, ben"otigen Sie noch +die Pakete \verb+epic+ und \verb+eepic+. Sie werden im jeweiligen \LaTeX-Dokument +hinzugeladen. + +Wollen Sie einen Pr"aprozessor f"ur Makroersetzung einsetzen, ben"otigen Sie +auch diesen. F"ur den GNU-Pr"aprozessor M4 existieren Makros zum Satz von +Naturstoffen sowie allgemein"=n"utzlicher Natur in den folgenden +Includedateien: +\begin{prog} +natur.inc +utils.inc +\end{prog} +Diese Include-Dateien m"ussen ebenfalls in ein Verzeichnis im Suchpfad kopiert werden. + + + +% +% +\section{Einbindung in \LaTeX} +Die Beschreibung der Formeln und Reaktionsschemata erfolgt in einer speziellen +Beschreibungssprache in ASCII-Dateien. Diese Dateien k"onnen entweder manuell +erstellt oder online aus einem \LaTeX-Dokument mit eingebetteten Formeln +erzeugt werden. Hier soll haupts"achlich die letzte Methode dargestellt werden, +da sie die gr"o"sere Bequemlichkeit bietet und die Formelbeschreibung und der +korrespondierende Text nicht auf mehrere Dateien verteilt sind. + +Sie m"ussen im \LaTeX-Dokument das Paket \verb+ochem.sty+ laden und erhalten damit +die neue Umgebung \verb+chemistry+, innerhalb derer die Formelprogramme stehen: +\index{chemistry (Umgebung)}\index{Umgebung!chemistry}% +\begin{prog} +% file beispiel.tex +\documentclass{...} +\usepackage{ochem} + +\begin{document} + +\begin{chemistry}[phenol] + formula(C,C) + { ring(){ 3: bond(90) atom("OH",L); } + } +\end{chemistry} + +\begin{chemistry} + formula(C,C,"Benzen",HR,24) + { ring(){ } } +\end{chemistry} + +\end{document} +\end{prog} +Die vollst"andige Bearbeitung eines solchen Chemiedokumentes erfordert zwei +\LaTeX-Bearbeitungen. Im ersten Lauf mit +\begin{prog} +latex beispiel +\end{prog} +werden die Inhalte aller \verb+chemistry+"=Umgebungen +in eine Datei \verb+\jobname.chm+ geschrieben, und zwar in Form einzelner +\verb+schema+-Befehle (siehe unten), die die Formeln und Schemata der einzelnen +Umgebungen enthalten. Die Namen der Bl"ocke werden durch den Parameter der +\verb+chemistry+"=Umgebungen festgelegt und k"onnen bei der Fehlersuche behilflich +sein. Lassen Sie diesen Parameter fort, wird eine laufende Nummer eingesetzt. + +Die nach dem ersten Lauf resultierende Datei \verb+\jobname.chm+ mu"s nun mit dem +Formelcompiler "ubersetzt werden +\begin{prog} +chemie.pl beispiel.chm +\end{prog} +und liefert f"ur jede \verb+chemistry+"=Umgebung +eine Datei, die \LaTeX-Code enth"alt. Der Name dieser Dateien wird +ebenfalls aus dem ersten Parameter und der Extension \verb+.ctx+ gebildet, f"ur +das Beispiel "ubersetzen Sie also die Datei \verb+beispiel.chm+ und erhalten +\verb+phenol.ctx+. (Die Extension \verb+.ctx+ kann als "`chemistry \TeX"' +gedeutet werden; aufgrund der tempor"aren Natur dieser Dateien, die jederzeit +durch Neucompilierung erzeug- und "uberschreibbar sind, m"ussen sie nicht +wie normale \TeX-Files verwaltet werden, Befehle wie \verb+ls *.tex+ lieferten +sonst eine un"ubersehbare F"ulle von Kleinstdateien, auch das Packen aller +\verb+.tex+-Dateien in ein Archiv w"urde diese tempor"aren Dateien miterfassen.) +Der Compiler schreibt f"ur jede bearbeitete \verb+chemistry+"=Umgebung deren +Namen (\verb+phenol+ im Beispiel) in eckigen Klammern auf das Terminal: +\begin{prog} +This is OCHEM chemistry compiler version 1.0b 2001-04-10 +requires OCHEM.STY 3.0e +[phenol.ctx] [1.ctx] +\end{prog} +Diese Angabe ist n"utzlich, da Sie, falls ein Abbruch durch fehlerhaften +Chemiecode erfolgt, leicht die Umgebung finden k"onnen, die den Fehler enth"alt. + +Die nach der Compilierung erhaltenen \verb+.ctx+-Dateien werden bei der zweiten +Bearbeitung mit \LaTeX{} +\begin{prog} +latex beispiel +\end{prog} +automatisch eingeladen und bilden den vollst"andigen +Formelinhalt. Da in jedem Lauf versucht wird, sie zu laden, +erhalten Sie f"ur jede Datei die Warnung, da"s sie noch nicht existiere. + + +\subsection*{\LaTeX-Umgebung f"ur Direktbefehle} +Bei einigen Gelegenheiten m"ussen Sie direkt Chemiebefehle des +Abschnitts~\ref{sec:cmd} in die \verb+.chm+"=Zwischendatei schreiben, +zum Beispiel um Bibliotheken zu laden oder Makrodefinitionen f"ur den Pr"aprozessor +einzuf"ugen. Sie benutzen zu diesem Zwecke +die \verb+chemspecial+"=Umgebung, die Ihre Befehle ohne Umsetzung in die +Programmdatei schreibt: +\begin{prog} +\begin{chemspecial} + <direkte Befehle> +\end{chemspecial} +\end{prog} + + +\subsection*{Umgang mit dem Compiler} +Zur Erzeugung der fertigen \LaTeX-Fragmente mit den Formelbildern mu"s das +beim ersten \LaTeX-Lauf gebildete Programmfile, hier \verb+beispiel.chm+, +compiliert werden. Sie benutzen dazu das Perlscript \verb+chemie.pl+: +\begin{prog} +chemie.pl beispiel.chm +\end{prog} +Eventuell m"ussen Sie auf Ihrem Rechner, um das Perlscript zu starten, einen Aufruf +der folgenden Form vornehmen: +\begin{prog} +perl chemie.pl beispiel.chm +\end{prog} + +Es existieren folgende Compilerswitches: +\begin{description} +\item[-type s] Legt das Ausgabeformat fest, \verb+s+ kann einen der Werte +PS, PSLATEX oder LATEX annehmen. Default: PSLATEX. +\item[-trace lev] +Druckt eine Aufrufliste der internen Funktionen bis zu einer maximalen +Schachtelungsebene von \verb+lev+ aus, mit deren Hilfe eventuell +Fehler besser gefunden werden k"onnen (vor allem Programmierfehler \verb+:-)+ ). +Default: 0. +\item[-pp] Weist den Compiler an, einen Pr"aprozessorlauf mit der Eingabedatei +zu starten, um Makros et cetera aufzul"osen. Sie m"ussen \verb+chemie.pl+ +f"ur Ihren Pr"aprozessor angepa"st haben. (Default: kein Pr"aprozessorlauf.) +\end{description} + +Ausgabedateien im reinen \LaTeX-Format werden mit folgendem Aufruf erzeugt: +\begin{prog} +chemie.pl -type LATEX beispiel.chm +\end{prog} + + +\subsection*{Eingabekonventionen} +Bei der Eingabe der Formeln sind einige Konventionen zu beachten: +\begin{itemize} +\item Texte wie Formelnamen oder Bezeichner von Variablen sind mit doppelten +Anf"uhrungszeichen einzuleiten und zu beenden: +\begin{prog} +set("rXS",24) +formula(C,C,"Formelname",HA,24) +{ ... } +\end{prog} +Stehen innerhalb der Zeichenkette Anf"uhrungszeichen, so sind diese zu verdoppeln: +\begin{prog} +formula(C,C,"Kaurans""aure",HA,24) +{ ... } +\end{prog} +Die Verdoppelung ist "ahnlich wie in FORTRAN ein Hinweis f"ur den Parser, +ein literales Anf"uhrungszeichen als Textbestandteil zu lesen und es nicht +als Ende der Zeichenkette zu interpretieren. + +Treten Anf"uhrungszeichen zu Beginn des Namens auf, stehen also drei Zeichen \verb+"+ +unmittelbar hintereinander, m"ussen Sie, um Fehlinterpretationen zu vermeiden, folgende +Konstruktion eingeben: +\begin{prog} +formula(C,C,"{}""Ostrogen",HA,24) +{ ... } +\end{prog} +Die leere Klammer \verb+{}+ wird sp"ater beim Textsatz mit \LaTeX{} ignoriert, trennt +aber das einfache vom doppelten Anf"uhrungszeichen. +\item Ma"sangaben wie L"angen sind entweder in einer symbolischen Form anzugeben +(zum Beispiel \verb+N+ f"ur eine normallange Bindung) oder als Ma"szahl \textit{ohne +Einheit}, es wird stets Punkt (pt) angenommen. +\end{itemize} + +\textit{Kommentare} beginnen mit einem Prozentzeichen und gelten bis zum Ende +der Zeile, in der dieses steht:\index{Kommentarzeile} +\begin{prog} +% ganze Zeile ist Kommentar + +formula(L,R) % Formel von Atropin +{ ... } +\end{prog} +Prozentzeichen innerhalb von Anf"uhrungszeichen sind Bestandteil der Zeichenkette +und werden nicht als Kommentareinleitung betrachtet (es k"onnen also Ausbeuteangaben +in die Schemata integriert werden). + +%IK 19.1.2000 begin +Da der M4-Pr"aprozessor das Hashzeichen \verb+#+ als Kommentarmarke benutzt, treten zwei +Probleme auf: +\begin{itemize} +\item Prozentzeichen werden von M4 nicht als Kommentarbeginn erkannt und auch in den Kommentaren + unerw"unschterweise Ersetzungen durchgef"uhrt. +\item Tritt in einer Formel das Zeichen \verb+#+ auf, wie beispielsweise in \verb+bond(#1)+, + w"are durch den Pr"aprozessorlauf der dem Hashzeichen folgende Zeilenrest verschwunden, + was zu Fehlermeldungen des Chemiecompilers f"uhrt. +\end{itemize} +Zu Beginn eines jeden Includefiles wird daher mit der Zeile +\begin{prog} +changecom(`//') +\end{prog} +die Folge \verb+//+ als Kommentarmarke f"ur M4 gew"ahlt. Um Zeilen auszukommentieren, +schreiben Sie dann +\begin{prog} +formula(L,R) % normaler Kommentar +{ %// TERPEN(O) M4-Makro auskommentiert + ... + Me_ bond(#1) %// Kommentar +} +\end{prog} +%IK 19.1.2000 end + + +\subsection*{Der Chemiefont} +Der Befehl \verb+\chemfont+ spezifiziert Kommandos zur Auswahl des Zeichensatzes, +der f"ur den Satz von Textzeichen innerhalb der Formeln zum Einsatz kommen soll. +Als Standard ist \verb+\sffamily+ vorgesehen, das hei"st alle Zeichen sind ebenso gro"s +wie die Buchstaben des Grundtextes, aber serifenlos. +Sie k"onnen im Vorspann des Dokumentes einen anderen Font einstellen, zum Beispiel +die Serifengrundschrift in kleinerem Schriftgrad: +\begin{prog} +\chemfont{\rmfamily\small} +\end{prog} +Oder die aktuelle Grundschrift: +\begin{prog} +\chemfont{} +\end{prog} + +\subsection*{Ringstrukturmodule}\index{Bibliotheken!laden}\index{require} +Wie in Abschnitt~\ref{sec:eigeneringe} des Tutorial geschildert werden wird, +k"onnen Sie Bibliotheken mit eigenen Ringstrukturen aufbauen oder bereits +vorhandene nutzen. Sie werden +bei Bedarf dem \LaTeX-Dokument, das sie ben"otigt, hinzugef"ugt. Jede +verwendete Bibliothek mu"s \textit{vor ihrer Verwendung} durch einen Befehl +in der \verb+chemspecial+"=Umgebung geladen werden: +\begin{prog} +\begin{chemspecial} + require("<Lib>") +\end{chemspecial} +\end{prog} +Um die mitgelieferte Bibliothek \verb+bicyclib.pm+ mit bizyklischen +Naturstoffringen einzusetzen, mu"s Ihr Dokument sinngem"a"s dem in +Schema~\ref{fig:campha} gezeigten entsprechen. + + +\begin{schema} +\begin{prog} +\documentclass[...]{...} +\usepackage{ochem} + +\begin{document} + +\begin{chemspecial} + require("bicyclib") +\end{chemspecial} + +\begin{chemistry}[campher] +multiline(1,L) +{ formula(L,R,"Zyklopentadien") + { ring(,,H1=3=,,5,0){} } + + formula(L,R){ atom("+") } + + formula(L,R,"Methylacrylat") + { bond(-90,=U) bond(-30) atom("COOCH$_3$",L) } + + arrow(){} + + formula(L,R) + { ring("bc221h",,5=){ 2: bond(-30) atom("COOCH$_3$",L); } + }; +} +\end{chemistry} + +\end{document} +\end{prog} + +\begin{chemistry}[campher] +multiline(1,L){ + formula(L,R,"Zyklopentadien") + { ring(,,H1=3=,,5,0){} } + + formula(L,R){ atom("+") } + + formula(L,R,"Methylacrylat") + { bond(-90,=U) bond(-30) atom("COOCH$_3$",L) } + + arrow(){} + + formula(L,R) + { ring("bc221h",,5=){ 2: bond(-30) atom("COOCH$_3$",L); } + };} +\end{chemistry} +\caption{Verwendung von Ringstrukturen, hier des Bizyklohexans, aus einer +Bibliothek.\label{fig:campha}} +\end{schema} + + +\subsection*{Neue Gleitumgebung} +Das Paket enth"alt eine weitere Umgebung \verb+schema+, die +"ahnlich der \verb+figure+"=Umgebung gleitende Abbildungen mit eigenem +Nummernkreis f"ur Reaktionsschemata bereitstellt. Eine einfache Anwendung +ist folgende: +\begin{prog} +\begin{schema} + \begin{chemistry}[phenolsyn] + ... + \end{chemistry} + \caption{Eine einfache Phenolsynthese.\label{phen}} +\end{schema} +\end{prog} + +Im zweispaltigen Layout k"onnen Sie die Sternform (\verb+schema*+"=Umgebung) +verwenden, um die Schemata "uber beide Spalten zu setzen. + + +\subsection*{Formeln sind \LaTeX-Boxen!} +Wie Sie aus der "Uberschrift entnehmen k"onnen, bilden die +\verb+chemistry+"=Umgebungen normale \LaTeX-Boxen, genauer +\verb+picture+"=Umgebungen oder +-boxen, soda"s Sie zur Positionierung der Formeln im Text alles anwenden +k"onnen, was auch mit \LaTeX-Abbildungen gestattet ist, zum Beispiel +die Anordnung mehrerer vertikaler schmaler Reaktionsketten nebeneinander oder +das Plazieren von Formeln mitten im Textflu"s oder in Abbildungen oder +eigenen Zeilen. + +% 13.04.2001 IK +\subsection*{Formeln als EPS-, PNG- ... Graphiken}\index{EPS-Format} +\index{PNG-Format}\index{JPG-Format}\index{Graphikformate (EPS, JPG, PNG)} +\index{Webformate}\index{WWW!Publikation im}\index{Internet!Publikation im} +\index{Publizieren!im Internet (WWW)} +Die bislang dargestellte Methode, eine Formel mithilfe der +\verb+chemistry+"=Umgebung in ein \LaTeX-Dokument einzubinden, setzt voraus, +da" Sie stets die vom Formelcompiler erzeugten kleinen \LaTeX-Dateien bereit +haben. An sich nicht schlimm, wird hierdurch jedoch eine Benutzung dieser +Formeln nur in \LaTeX-Dokumenten m"oglich. Sie k"onnen jedoch auch durch +eine Paketoption \verb+separate+ ein Dokument erstellen, das ausschlie"slich +\verb+chemistry+"=Umgebungen enth"alt, die durch die Option automatisch +auf eigenen Seiten, je eine Umgebung und damit Formel auf einer Seite, +gesetzt werden. Da auch der Seitenstil "empty" eingesetzt wird, erscheinen +keine Seitenzahlen mehr. + +Als Beispiel diene die Datei \verb+formeln.tex+, die die folgenden drei +Formeln enth"alt:\index{Carmins""ure}\index{Indigo}\index{Purpur} + +\begin{fullpage} +\includegraphics{farben1.eps} +\includegraphics{farben2.eps} +\includegraphics{farben3.eps} +\end{fullpage} + +\begin{prog} +\documentclass{report} +\usepackage{german} +\usepackage[separate]{ochem} +\begin{document} + +\begin{chemistry}[indigo] + formula(L,R,"Indigo",HR,24) + { + ring(,,H,,5,0){ + vertex(,2){}; + 0: bond(r,=C,L) ring(,0,H,,5,r){ + vertex(,2){}; + 1: atom("N") bond(r) atom("H"); + 4: bond(r,=C) atom("O"); + }; + 1: atom("N") bond(r) atom("H"); + 4: bond(r,=C) atom("O"); + } + } +\end{chemistry} + +\begin{chemistry}[purpur] + formula(L,R,"\shortstack{6,6'-Dibrom-indigo\\Purpur}",HR,24) + { + ring(,,H,,5,0){ + vertex(,2){ 3: bond(r) atom("Br"); }; + 0: bond(r,=C,L) ring(,0,H,,5,r){ + vertex(,2){ 3: bond(r) atom("Br"); }; + 1: atom("N") bond(r) atom("H"); + 4: bond(r,=C) atom("O"); + }; + 1: atom("N") bond(r) atom("H"); + 4: bond(r,=C) atom("O"); + } + } +\end{chemistry} + +\begin{chemistry}[carmin] + formula(L,R,"Carmins""aure",HR,24) + { ring(,,H){ + vertex(,1,4){ 0: bond(r,,Ln) atom("C",C,R) atom("OOH",L); + 1: bond(r) atom("O",C,L) atom("H",R); + 3: bond(r) atom("C",C,R) atom("H$_3$",L); + }; + vertex(,4,1){ 0: bond(r) atom("O",C,R) atom("H",L); + 3: bond(r) atom("O",C,R) atom("H",L); + 4: bond(r) atom("CO(CHOH)$_4$CH$_3$",L); + 5: bond(r) atom("O",C,R) atom("H",L); + }; + 0: bond(r,=C) atom("O"); + 3: bond(r,=C) atom("O"); + } + } +\end{chemistry} + +\end{document} +\end{prog} +(Beachten Sie in diesem Beispiel, da"s die einzelnen \verb+chemistry+"=Umgebungen +jeweils Namen \verb+indigo+, \verb+purpur+ und \verb+carmin+ erhalten haben!) + +Dieses Dokument, das ausschlie"slich noch Formeln enth"alt, ist die Grundlage, +um aus den einzelnen Formeln einzelne EPS-Dateien zu erstellen, die +anschlie"send in ein beliebiges anderes Graphikformat konvertiert werden +k"onnen, wie JPG oder PNG, um die Formeln in einer Webpr"asentation einzusetzen. + +Um zum Beispiel die Formel der Carmins"aure (dritte Formel oder Formel auf +der dritten Seite des Dokumentes) in das PNG-Format zu konvertieren, kann +die Befehlsfolge +\begin{prog} +dvips -E -n 1 -p 3 -o carmin.eps formeln.dvi +convert carmin.eps carmin.png +\end{prog} +eingesetzt werden. Die Option \verb+-E+ von dvips, um EPS-Dateien zu erzeugen, +ist auf jedem Rechner vorhanden, das Programm "convert" ist Bestandteil +der OpenSource"=Graphikbearbeitungsprogramme Image~Magick, die vor allem unter Linux +oft installiert sind oder f"ur verschiedene Betriebssysteme leicht aus dem +Internet geladen werden k"onnen. + +Um eine ganze Reihe von Formeln zu konvertieren, kann das mitgelieferte +Perl-Script \verb+makePic.pl+ sehr hilfreich sein: +\begin{prog} +makePic.pl --n=3 --format=png --outfile=formeln formeln +\end{prog} +Es erstellt mit diesem Aufruf die Dateien \verb+farben1.eps+ und +\verb+farben1.png+ bis \verb+farben3.eps+ und \verb+farben3.png+. Noch einfacher +wird die Konversion dadurch, da"s die Namen der einzelnen +\verb+chemistry+"=Umgebungen in eine spezielle Datei \verb+formeln.names+ +geschrieben werden. Diese Namen k"onnen durch den einfachen Aufruf +\begin{prog} +makePic.pl --namefile --format=png formeln +\end{prog} +als Namen der einzelnen Graphikdateien verwendet werden. F"ur das +gegebene Beispieldokument erhalten Sie die Dateien \verb+indigo.eps+ und +\verb+indigo.png+, \verb+purpur.eps+ und \verb+purpur.png+ sowie +\verb+carmin.eps+ und \verb+carmin.png+. + +Die PNG-Graphik +kann zur Internet-Publikation eingesetzt, die EPS-Graphik +dagegen nach Belieben in ein \LaTeX-Dokument eingebunden werden: +\begin{prog} +\fbox{ + \includegraphics{formeln3.eps} +} +\end{prog} + +\fbox{\includegraphics{farben3.eps}} + +Beachten Sie bitte, da"s das Paket Image Magick auf Ihrem Rechner installiert +sein mu"s. +% /13.04.2001 IK +% +% +\section{Ausgabeformate} +Es ist leicht m"oglich, anstelle +der PostScript-Ausgabe andere Formate generieren zu lassen. S"amtliche +Ausgaben werden aus graphischen Primitiven zusammengesetzt, die vom Modul +\verb+be.pm+ in konkrete Anweisungen "ubersetzt werden. Diese Primitive umfassen +Linien, Kreise, Text, verschiedene Bindungen sowie Reaktionspfeile. +Gelingt es Ihnen, nur f"ur diese Grundelemente eine Umsetzung im gew"unschten Format +zu finden, k"onnen sie k"unftig alle, auch komplexe Formeln und Schemata in +dieses Format compilieren lassen. Als Grundlage f"ur solche Eigenentwicklungen +k"onnen die bereits vorhandenen Ausgabeformate dienen, die durch eine eindeutige +Zahl unterschieden werden: +\begin{description} +\item[\$be::BE\_PSLATEX] Texte werden in \LaTeX in einer \verb+picture+"=Umgebung +gesetzt, die Graphikausgabe erfolgt in PostScript. Die Definition der verschiedenen +Bindungsarten und Reaktionspfeile ist in \verb+ochem.sty+ als PostScript-Headerdatei +enthalten. Die Dimensionen der Textboxen werden ermittelt, indem alle auftretenden +Texte in eine tempor"are \LaTeX-Datei geschrieben werden, die durch den +Compiler "ubersetzt wird und f"ur jeden Text die Gr"o"se (Breite, H"ohe, +Tiefe) liefert. In diesem Modus k"onnen Sie die besten Ergebnisse erwarten. +\item[\$be::BE\_PS] Dieses Format erzeugt ein reines PostScriptfile im EPS-Format. +Achtung, die Gr"o"sen von Text werden derzeit nicht ermittelt und stets auf +Null gesetzt, was in falschen und seltsamen Verschiebungen der Texte resultiert. Dieses +Format dient im Moment vor allem zum raschen Testen w"ahrend der Entwicklung, +ohne \LaTeX{} benutzen +zu m"ussen, da die reinen Formelbilder korrekt dargestellt sind. Wenn Sie +keinen Text in der Formel haben, k"onnen Sie so fertige EPS-Ausgabedateien +erzeugen. +\item[\$be::BE\_LATEX] Dies ist eine reine Ausgabe mit graphischen \LaTeX-Primitiven +wie Linien, Pfeilen und Kreisen. Entsprechend den sparsamen M"oglichkeiten, +werden nicht alle Bindungsformen, Winkel und Kreisradien unterst"utzt. +\end{description} + + +Abh"angig von den Ausgabeformaten, mu"s auch die Ermittlung der Textgr"o"sen +auf unterschiedliche Weisen geschehen. Da dieser Vorgang unmittelbar nach dem +Parsen des Programmcodes erfolgt, finden Sie die entsprechenden Zeilen nicht in +\verb+be.pm+, sondern in \verb+streambuf.pm+. Auch in diesem Modul wird anhand +des Formattyps entschieden, ob \LaTeX{} zur Ermittlung der Textgr"o"se aufgerufen +werden mu"s. F"ur eine reine PostScript-Ausgabe existiert derzeit keine +Gr"o"senermittlung. + +\section{Makrodefinitionen}\index{Pr""aprozessor}\index{Makro} +Beim Compilieren des von \LaTeX{} erzeugten \verb+.chm+-Files kann durch den +Schalter \verb+-pp+ eine Pr"aprozessorbearbeitung +veranla"st werden, um Makros aufzul"osen oder bedingte Bearbeitung zuzulassen. +Hierf"ur m"ussen Sie in \verb+chemie.pl+ bei der Auswertung der Variablen +\verb+$preproc+ innerhalb der Backticks den Aufruf Ihres bevorzugten +Pr"aprozessors einf"ugen. Der Pr"aprozessor mu"s den Inhalt der Eingabedatei, +deren Name in \verb+$infile+ steht, in bearbeiteter Form in die Zwischendatei +\verb+$tmpfile+ "ubertragen. +Wenn Sie den Gnu M4-Pr"aprozessor benutzen, m"ussen Sie keine +Anpassung vornehmen. + +M"ochten Sie keinen Pr"aprozessor einsetzen, brauchen Sie nichts anzupassen +und d"urfen den Compiler nicht mit \verb+-pp+ aufrufen. + +\subsection*{Der M4-Pr"aprozessor} +Hier soll keine Manpage zu M4 gegeben, sondern nur kurz dargestellt werden, +wie ein Makro definiert und eingesetzt wird. Jede Makrodefinition mu"s vor +ihrer Benutzung innerhalb einer \verb+chemspecial+"=Umgebung auftreten; sowohl +Name wie auch Ersetzungstext m"ussen dabei durch einfaches Backtick respektive +Hochkomma geklammert sein. Die aktuellen Argumente sind "uber die Variablen +\verb+$1+, \verb+$2+~\dots verf"ugbar. Mit der Sequenz +\begin{prog} +\begin{chemspecial} + define(`C3', `bond(30) atom("$1") bond(-30)') +\end{chemspecial} + +\begin{chemistry} + formula() + { C3(O) C3(NH) } + % ^-- aquivalent zu + % bond(30) atom("O") bond(-30) ... + % ... bond(30) atom("NH") bond(-30) +\end{chemistry} +\end{prog} +wird die Struktur des Methoxymethyl-methylamins erzeugt. + + +Sie k"onnen auch Makros schreiben, die mit Hilfe von \verb+ifelse+ Entscheidungen +treffen. Als Beispiel dient hier die Reihe einiger f"unfgliedriger +Heterozyklen (Thiophen, Furan und Pyrrol), in der die Chalkogenvertreter keinen +Wasserstoff tragen:\index{Makro!Entscheidungen} +\begin{prog} +\begin{chemspecial} + define(`CP',`ring("cpentane",,1=3=) + {0: atom("$1"); + ifelse($1,`N',`0: bond(-90) atom("H");') + }') +\end{chemspecial} + +\begin{chemistry} + formula(L,R,"Furan",HA,24){ CP(O) } + formula(L,R,"Pyrrol",HA,24){ CP(N) } + formula(L,R,"Thiophen",HA,24){ CP(S) } +\end{chemistry} +\end{prog} +Das Makro vergleicht seinen Parameter mit dem Symbol f"ur Stickstoff und +erzeugt, falls der Vergleich positiv ausf"allt, eine weitere Bindung zum +Wasserstoffatom. + + +Haben Sie eine Anzahl Makros geschrieben, die Sie immer wieder ben"otigen, +k"onnen Sie diese in einem Includefile zusammenfassen und bei Bedarf nachladen~-- +eine Art von Bibliotheksdatei auf der Ebene des Pr"aprozessors. Ausf"uhrliche +Beispiele von Makros finden Sie in den Abschnitten~\ref{sec:natur} und +\ref{sec:utils}. Sie m"ussen das gew"unschte Includefile mit der Folge +\begin{prog} +\begin{chemspecial} +include(`natur.inc') +\end{chemspecial} +\end{prog} +in Ihr Dokument einbinden. +\verb+include+ ist ein weiterer Pr"aprozessorbefehl von M4, der die angegebene +Datei l"adt und die darin enthaltenen Makrodefinitionen ausf"uhrt. + +Um maximalen Nutzen aus +Makros zu ziehen, m"ussen sie m"oglichst flexibel geschrieben werden. +Beim Terpenger"ust \verb+TERPEN+ lag zum Beispiel die "Uberlegung zugrunde, da"s die +nat"urlichen Terpene dieses Typs meistens an den Kohlenstoffatomen C$^1$, +C$^2$, C$^3$ und C$^8$ substituiert sind. Der seltener auftretende Substituent +an C$^2$ wird als (eventuell leerer) Parameter "ubergeben. +Die anderen Positionen werden gespeichert und k"onnen mit \verb+restoreXY+ +zum Startpunkt von Substituenten werden. +Mit Hilfe einiger \verb+ifelse+"=Befehle wird das \verb+STEROID+"=Makro so +gestaltet, da"s es die "ahnlichen Ger"uste wichtiger Steroidgrundk"orper +erzeugen kann, wobei die Beschreibung der vier Ringe gemeinsam verwendet wird. + +Sie sollten beim Schreiben Ihrer Makros "ahnliche "Uberlegungen +anstellen, um zu einer Anzahl von wichtigen Schl"usselatomen zu gelangen, +an denen Modifikationen m"oglich sind. Kleine "Anderungen k"onnen als +Parameter "ubergeben werden, sind komplizierte Formeln zu erwarten, werden +diese Parameter leicht un"ubersichtlich und es ist besser, im Makro solche +Schl"usselpositionen zu speichern und sp"ater mit \verb+restoreXY+ wieder +anzuspringen. Variable Ger"ustteile k"onnen mit \verb+ifelse+ eingesetzt werden +und auf einer gemeinsamen Struktur aufbauen. + + + + +% +% +\section{Ausblick} +Ich habe in der vorliegenden Version die Ideen bearbeitet, die mir spontan zum +Thema Formelsatz in den Sinn gekommen sind; folgen weitere, werden diese in +sp"ateren Versionen ebenfalls zur Verf"ugung stehen. Da sich viele "Anderungen +oder Erweiterungen erst beim intensiven Nutzen des Pakets herauskristallisieren, +w"are ich "uber Anregungen oder Kritik aus Nutzerkreisen interessiert. + +Da jedem automatisch der Sourcecode zug"angig ist, kann unter "`Nutzung"' auch +die \textit{Weiterentwicklung} verstanden werden *smile*! Zun"achst +auf den Satzmechanismus konzentriert, habe ich hier ein weites Feld zum +Bestellen hinterlassen; einige Punkte, die verbessert werden m"ussen, sind +zum Beispiel: +\begin{itemize} +\item Verbesserte Ausgabe nur mit Mitteln von \LaTeX{} (Moduskennung +\verb+$be::BE_LATEX+). +\item Ermittlung der Textgr"o"se auch bei reiner PostScript-Ausgabe mit der Moduskennung +\verb+$be::BE_PS+. +\item Vielleicht kann auch das Programmdesign insgesamt und von Grund auf besser oder +einfacher gestaltet werden. +\end{itemize} +Ge"anderter Code sollte analog dem Vorgehen bei \TeX/\LaTeX{} durch eine +Namens"anderung kenntlich gemacht werden, das +hei"st es darf unter allen Umst"anden nur eine einzige Version \chemversion +existieren! +Damit nach konstruktiven "Anderungen alle in den Genu"s der Bem"uhungen und +weiterentwickelter Versionen kommen k"onnen, schlage ich vor, Verbesserungen in +Form des Sourcecodes oder detaillierter Bemerkungen an mich zu mailen, damit +sie in die derzeit aktuelle Version eingepflegt werden k"onnen. +Meine EMail-Adresse ist +\begin{prog} +kloeckl@vkcmzd.chemie.uni-mainz.de +ingo.kloeckl@2k-software.de +\end{prog} + + +% +% ------------------------------------------- +% +\chapter{Tutorial}\index{Tutorial} +Dieses Kapitel soll Ihnen gen"ugend Material an die Hand geben, um erfolgreich +mit dem Formelsatz beginnen zu k"onnen. Es enth"alt eine Anleitung f"ur die +ersten Schritte, zeigt aber auch versteckte Aspekte einzelner Befehle und +besondere Einsatzm"oglichkeiten sowie Beispiele aus der Praxis. +Eine ausf"uhrliche Beschreibung der Kommandos wird in der Befehlsreferenz +in Kapitel~\ref{ref} gegeben. + +% +% +\section{Grundlegende Elemente} + +\subsection{Einfache Formeln} +Bei der Beschreibung der Formeln wird ein geometrischer Ansatz verfolgt. Um +eine gr"o"stm"ogliche Zahl an Strukturen beschreiben zu k"onnen, existiert nur +eine minimale Anzahl an Grundelementen wie die Bindung in beliebiger Richtung +in verschiedener Erscheinung, das Atomsymbol, Verzweigungen sowie einfache +(monozyklische) Ringger"uste. +Diese Elemente kombinieren Sie, indem Sie an einem Atom, zum Beispiel eines +Ringes, eine Bindung in der gew"unschten Richtung anf"ugen, die zu einem +bestimmten Ringatom eines weiteren Ringes f"uhrt und so fort. M"ochten Sie +komplexere Ringe wie zum Beispiel Inden verwenden, liegt Ihnen kein Makro +f"ur Indexger"uste vor, sondern Sie kombinieren einen Sechs- und einen F"unfring. +Der Vorteil liegt gegen"uber einer Sammlung von Makros f"ur jede Struktur +klar auf der Hand: es kann eine gr"o"sere Vielfalt von Strukturen dargestellt +werden, obwohl im Compiler selber nur eine Handvoll implementiert werden mu"s. +Auch k"onnen wenige Befehle rascher erlernt werden als zahlreiche unterschiedliche. + +Der Nachteil: bei manchen Strukturen ben"otigen Sie mehr Grundelemente als bei +Einsatz eines spezialisierten Makros. Da die Bindungen auch durch einen Winkel +beschrieben werden, m"ussen Sie mehr geometrisch als chemisch denken (aber die +meisten Strukturen arbeiten ohnehin mit einer immer gleichen Menge von Winkeln). +Einige symbolische Winkelangaben im Zusammenhang mit Ringsystemen helfen Ihnen +aber, komplizierte Winkelberechnungen zu vermeiden. + +Jede Formel wird mit dem Befehl \verb+formula+ gesetzt, dessen Parameter weiter +unten besprochen werden. Im Rumpf des Befehls steht die geometrische Beschreibung +der Struktur. Nachfolgend einige Beispiele f"ur sehr einfache +Strukturen, die jedoch die Grundz"uge des Verfahrens deutlich machen. Die +Formel besteht aus einer einfachen Folge von Bindungen, woraus eine aliphatische +Verbindung resultiert: +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) { bond(30) bond(-30) bond(30,=) bond(-30) } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{.5\textwidth} +\begin{prog} + formula(L,R) + { bond(30) bond(-30) bond(30,=) bond(-30) } +\end{prog} +\end{minipage}\end{fullpage} +F"ur die Doppelbindung ist die Angabe eines optionalen Parameters erforderlich. +Einfachbindungen entsprechen dem Defaultwert und m"ussen nicht gesondert notiert +werden. Beachten Sie die stets wiederkehrenden Winkelangaben 30\textdegree, +150\textdegree{} sowie -30\textdegree{} und -150\textdegree{} f"ur schr"age, aber +flach verlaufende Bindungen. Diese Winkelwerte harmonieren mit den Kanten von +Sechsringen, die aufrecht auf einer Ecke stehen. Bevorzugen Sie auf Kanten +liegende Sechsringe, werden Sie die Winkel 60\textdegree, 120\textdegree{} sowie +-60\textdegree{} und -120\textdegree{} einsetzen. Dar"uberhinaus ben"otigen Sie +bis auf wenige Ausnahmen nur noch die Hauptachsenwinkel 0\textdegree, +90\textdegree, 180\textdegree{} und -90\textdegree. + +Da Ketten einzelner Bindungen sehr h"aufig auftreten, ist hierf"ur eine Kurzform +erlaubt, in der mehrere Bindungsbeschreibungen, durch Semikola getrennt, +zusammengefa"st sind. Obige Formel l"a"st sich auch schreiben als +\begin{prog} + formula(L,R){ bond(30;-30;30,=;-30) } +\end{prog} + +Der Hauptnachteil der vorgestellten Beschreibung ist, da"s die konkreten +Bindungswinkel es erschweren, eine identische Alkylkette in anderer Orientierung, +zum Beispiel gedreht, darzustellen. Sie m"ussten alle Winkel umrechnen. Eine +gr"o"sere Abstraktion wird durch symbolische Winkelangaben erreicht, die vor +allem im Zusammenhang mit Ringsystemen von Bedeutung sind und weiter unten +genauer vorgestellt werden. Der Beispiel-Aliphat kann damit wie folgt +formuliert werden: +\begin{prog} + formula(L,R){ bond(r; r/; r,=; r/) } +\end{prog} +\verb+r+ ist ein spezieller Winkel, der normalerweise der radialen Bindung an +Ringen an der aktuellen Ringposition entspricht. Liegt kein Ring in der +Beschreibung der Formel vor, wird ein Defaultwert von 30\textdegree{} +f"ur \verb+r+, von 90\textdegree{} f"ur \verb+t+ und von -90\textdegree{} +f"ur \verb+b+ eingesetzt. +Die (komprimierte) Beschreibung kann damit wie folgt gelesen werden: bilde +eine (radiale) Bindung; bilde abknickende Bindung; bilde Bindung in der +urspr"unglichen (radialen) Richtung als Doppelbindung; bilde wieder eine +abknickende Bindung. Eine solche Beschreibung ist unabh"angig von konkreten +Winkeln und kann somit an verschiedenen Stellen der Formel eingesetzt werden. +\verb+ring+ setzt selbst"andig die Winkel auf sinnvolle Werte, bei reinen +Alkylketten m"ussen Sie in seltenen F"allen mit \verb+set+ die Winkel manuell +setzen (Beispiele in der Referenz zu \verb+bond+). Mit konkreten Winkeln +k"onnen Sie jederzeit, auch bei intensiver Verwendung der symbolischen Angaben, +die gew"unschte Richtung erzwingen. + +%IK 20.1.2000 begin +Die \label{atombsp} +zweite und alle weiteren Formeln zeigen, wie Atomsymbole in das Ger"ust aus Bindungen integriert +werden. Beachten Sie die Positionierungen der einzelnen Atomgruppen: einzelne +Atome an terminalen Positionen werden mit der Voreinstellung \verb+C,C+ von +\verb+atom+ zumeist zentriert zum Bindungsende gesetzt, w"ahrend l"angere +Texte b"undig mit einer seitlichen Kante anschlie"sen (ein solcher Kantenabschlu"s +w"are aus Gr"unden der Einheitlichkeit auch f"ur einzelne Buchstaben wie "`O"' anzuraten, +ist mir aber meistens zu umst"andlich :-( ). +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { atom("HOOC",L,R) bond(30;-30) + atom("O") + bond(30;-30) + atom("CH$_2$CH$_2$",L,R) + bond(30;-30) + atom("COOH",L,R) + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{.5\textwidth} +\begin{prog} + formula(L,R) + { atom("HOOC",L,R) bond(30;-30) atom("O") + bond(30;-30) atom("CH$_2$CH$_2$",L,R) + bond(30;-30) atom("COOH",L,R) + } +\end{prog} +\end{minipage} +\end{fullpage} +%IK 20.1.2000 end +Ein besonderes Problem tritt auf, wenn Bindungen von 90\textdegree{} oder +\label{textbsp} +-90\textdegree{} in langen Texten enden, zum Beispiel in der Carboxyl- oder Hydroxylgruppe. +Um diese lange Gruppe nicht seitlich, sondern (sch"oner) zentriert zum C anzusetzen, +wird der Text in einen zentrierbaren (C) und einen seitlich ansetzbaren (OOH) Teil +aufgespalten (Formel links). In der Formel rechts k"onnen Sie erkennen, +welches Aussehen die COOH-Gruppe +bes"a"se, w"are sie einfach in einem St"uck mit \verb+L+ positioniert worden +(Bindung oben). Eine Zentrierung des Textes h"atte katastrophale Folgen +(COOH-Gruppe unten). +\begin{fullpage} +\begin{minipage}{8cm} +\begin{chemistry} + formula(L,R) + { ring() + { 0: bond(r) atom("C",C,R) atom("OOH",L); + 3: bond(r) atom("C",C,L) atom("HOO",R); + } + } + formula(L,R) + { ring() + { 0: bond(r) atom("COOH",C); + 3: bond(r) atom("COOH",L); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring() + { 0: bond(r) atom("C",C,R) atom("OOH",L); + 3: bond(r) atom("C",C,L) atom("HOO",R); + } + } + formula(L,R) + { ring() + { 0: bond(r) atom("COOH",C); + 3: bond(r) atom("COOH",L); } + } +\end{prog} +\end{minipage} +\end{fullpage} +Das Problem tritt nicht in Erscheinung, wenn die Bindungen schr"ag auf einen langen +Textabschnitt treffen und seitlich zum gesamten Text positioniert werden, wie Sie +bereits an der Etherkette mit den zwei Carboxylgruppen gesehen haben. + +Ringstrukturen werden mit dem Befehl \verb+ring+ erzeugt. In seiner einfachsten +Form erhalten Sie einen Benzenring, mit verschiedenen Parametern k"onnen Sie +jedoch auch n-gliedrige Ringe sowie andere wichtige Ger"uste (Campher) darstellen. +Mit Ringen begegnen Ihnen erstmal Elemente, von denen mehrere Substituenten +abzweigen k"onnen. Diese Substituenten werden wie normale Formeln beschrieben, +m"ussen jedoch jeweils durch ein \verb+;+ angeschlossen werden. Das Ringatom, +von dem aus der Substituent abzweigt, wird durch eine Nummer, bei Null beginnend, +bezeichnet. Um nicht f"ur jede Ringposition den genauen Winkel, unter dem die +Bindungen abzweigen, lernen zu m"ussen, k"onnen Sie bei \verb+bond+ eine +symbolische Winkelangabe \verb+r+ f"ur radiale Bindungen angeben (eine +ausf"uhrlichere Diskussion symbolischer Winkel finden Sie im n"achsten Abschnitt): +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring() + { 0: bond(r); + 3: bond(r) atom("C",C,R) atom("OOH",L); + 4: bond(r; r/; r); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring() + { 0: bond(r); + 3: bond(r) atom("C",C,R) atom("OOH",L); + 4: bond(r; r/; r); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Eine weitere Form der Verzweigung kann bei Ketten auftreten. \verb+branch+ +h"alt die aktuelle Position in anonymer Form fest und erlaubt es, Substituenten +anzugeben, die mit \verb+;+ abgeschlossen werden und an diesem Punkt beginnen: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { atom("HO",L,R) bond(0) + atom("CH$_2$",L,R) bond(0) + atom("CH$_2$",L,R) bond(0) + branch { bond(-45) atom("OH", L); + bond(45,=) atom("O",L); + atom("C"); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { atom("HO",L,R) bond(0) + atom("CH$_2$",L,R) bond(0) + atom("CH$_2$",L,R) bond(0) + branch { bond(-45) atom("OH", L); + bond(45,=) atom("O",L); + atom("C"); + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Da dieser Punkt nach Abarbeitung des Befehlsrumpfes noch erhalten bleibt, kann von +ihm aus die Kette weitergef"uhrt werden. Sie k"onnen daher eine Hauptkette formulieren +und die von dieser abzweigenden Seiten"aste mit \verb+branch+ beschreiben: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { bond(30) + branch { bond(120,t); + bond(60,o) atom("O",C,R) atom("H",L); + } + bond(-30; 30) + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { bond(30) + branch { bond(120,t); + bond(60,o) atom("O",C,R) atom("H",L); + } + bond(-30; 30) + } +\end{prog} +\end{minipage} +\end{fullpage} + +Die Befehle \verb+saveXY+ und \verb+restoreXY+ bieten die M"oglichkeit, die +aktuelle Position unter einer Nummer zu speichern und an beliebiger Stelle +darauf zuzugreifen. Die rekursive Schachtelung, die bei Verzweigungen mit +\verb+branch+ auftritt, kann so in einen linearen Ablauf umgewandelt werden. +Besonders bei tief geschachtelten Verzweigungen kann diese Form vorteilhaft +sein. +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { atom("HO",L,R) bond(0) + atom("CH$_2$",L,R) bond(0) + atom("CH$_2$",L,R) bond(0) + saveXY(#1) atom("C") + restoreXY(#1) bond(-45) atom("OH", L) + restoreXY(#1) bond(45,=) atom("O",L) + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { atom("HO",L,R) bond(0) + atom("CH$_2$",L,R) bond(0) + atom("CH$_2$",L,R) bond(0) + saveXY(#1) atom("C") + restoreXY(#1) bond(-45) atom("OH", L) + restoreXY(#1) bond(45,=) atom("O",L) + } +\end{prog} +\end{minipage} +\end{fullpage} + + +\subsection{Formeln anordnen} +Haben Sie erst einmal eine Formelbeschreibung erstellt, kann diese innerhalb +des \verb+formula+"=Befehls als Einheit betrachtet und automatisch plaziert +werden. An dieser Stelle kommen die Parameter des Befehls ins Spiel: sie geben +an, wie die Formel relativ zu einem Startpunkt plaziert werden soll (zentriert, +linksb"undig, mit einer Ecke oder Kante) und an welcher Stelle der Formel der +Anschlu"spunkt f"ur nachfolgende Formeln liegt (ebenfalls zentriert, eine Kante +oder Ecke). Dieser Anschlu"spunkt wird zum Startpunkt f"ur folgende Formeln. +Daraus folgt, da"s Sie f"ur beide Parameter beliebige Werte, zum Beispiel +\verb+C,C+, einsetzen k"onnen, wenn es Ihnen nur darum geht, ein Formelbild in +den Text einzuf"ugen, da beide Parameter erst im Zusammenspiel mehrerer Formeln +ihren Sinn erhalten. + +Betrachten Sie als Beispiel das Schema~\ref{fig:introb}, in dem in der linken +H"alfte Formeln Seite an Seite erscheinen, auf eine gemeinsame vertikale Mitte +ausgerichtet mit dem Positionierungsparameter \verb+L,R+. Diesselben Formeln +mit \verb+T,B+ gesetzt, reihen sich rechts an einer gemeinsamen Mittelkante, aber +vertikal auf. + +\begin{schema} +\begin{prog} +\begin{chemistry}[intro2a] + formula(L,R){ bond(30; -30; 30,=; -30) } + + formula(L,R) + { atom("HOOC",L,R) bond(30; -30; 30) atom("COOH", L) } + + formula(L,R) + { ring() + { 0: bond(r); + 4: bond(r; r/; r); } + } +\end{chemistry} +\hfil +\begin{chemistry}[intro2b] + formula(T,B){ bond(30; -30; 30,=; -30) } + + formula(T,B) + { atom("HOOC",L,R) bond(30; -30; 30) atom("COOH", L) } + + formula(T,B) + { ring() + { 0: bond(r); + 4: bond(r; r/; r); } + } +\end{chemistry} +\end{prog} + +\begin{chemistry}[intro2a] + formula(L,R){ bond(30; -30; 30,=; -30) } + + formula(L,R) + { atom("HOOC",L,R) bond(30; -30; 30) atom("COOH", L) } + + formula(L,R) + { ring() + { 0: bond(r); + 4: bond(r; r/; r); } + } +\end{chemistry} +\hfil +\begin{chemistry}[intro2b] + formula(T,B){ bond(30; -30; 30,=; -30) } + + formula(T,B) + { atom("HOOC",L,R) bond(30; -30; 30) atom("COOH", L) } + + formula(T,B) + { ring() + { 0: bond(r); + 4: bond(r; r/; r); } + } +\end{chemistry} +\caption{Die Positionierungsparameter vermitteln den Zusammenhang zwischen +den einzelnen Formeln. In der linken H"alfte von links nach +rechts angeordnete Formeln, in der rechten H"alfte "ubereinandergestellte +Formeln (von oben nach unten).\label{fig:introb}} +\end{schema} + +Die beiden Varianten, Formeln aneinanderzuf"ugen, d"urften die meistgenutzten +sein, da mit ihnen Reaktionsketten aufgebaut werden k"onnen. (In einem sp"ateren +Abschnitt werden Sie noch lernen, wie neben dem bislang linearen Ablauf +Verzweigungen hinzuf"ugen.) Es sind jedoch zwei wichtige Sonderanordnungen +zu erw"ahnen: +\begin{itemize} +\item Eine regelm"a"sige tabellarische Anordnung kann mit den bisherigen Mitteln +nicht erreicht werden, da die Position jeder folgenden Formel von der Gr"o"se +der vorhergehenden abh"angig ist. Der Befehl $\to$\verb+gotoXY+ setzt den +Startpunkt einer Formel unabh"angig vom Kontext auf einen bestimmten Punkt und +bietet somit die Grundlage einer regelm"a"sigen Anordnung. Ein Beispiel finden +Sie in der Befehlsreferenz zu \verb+gotoXY+. +\item Eine freie Anordnung von Formeln kann sinnvoll sein, wenn zwei oder mehr +Reaktanden zu einem Produkt f"uhren und die Reaktanden nicht hintereinander, +durch Pluszeichen verbunden, Schlange vor ihrem Reaktionspfeil stehen sollen, +sondern "`wolkenartig"' verteilt sein sollen. Dies ist mit dem Befehl +$\to$\verb+shiftXY+ realisierbar, der den aktuellen Punkt um einen bestimmten +Betrag verschiebt. Als Bezugspunkt wird dann in der Regel der Startpunkt der +ersten Formel gew"ahlt, alle anderen beziehen sich dann auf diese. +Ein Beispiel ist im Tutorial in Abschnitt~\ref{sec:emove} gegeben. +\end{itemize} + + +% +% +\section{Komplexere Formeln} +Dieser Abschnitt stellt komplexere Formeln sowie die zu ihrer Beschreibung +n"otigen Mittel vor. Einige der verwendeten Tricks werden in der alphabetischen +Referenz erw"ahnt, andere nicht, in jedem Falle k"onnen Sie in diesem Abschnitt +eine ausf"uhrlichere Diskussion wichtiger Darstellungsmittel finden, aus welchem +Grunde dieser Abschnitt die Lekt"ure der Referenz nicht ersetzen mag. +Haben Sie eine Formel zu setzen, zu deren Beschreibung +Ihnen anscheinend die Mittel fehlen, schauen Sie "uber die hier gezeigten +Strukturen, vielleicht erhalten Sie die richtigen Anregungen. Manchmal geht's +auch einfach mit Pfusch und wilden Linien:-) + +\subsection{Symbolische Winkel}\label{symbolwinkel} +\index{Winkel!symbolische}\index{Symbolische Winkel} +Der \verb+ring+"=Befehl liefert "uber die symbolische Angabe \verb+r+ hinaus +f"ur jedes Ringatom drei Kardinalwinkel, die f"ur radiale Bindungen und Bindungen +parallel zu den beiden angrenzenden Kanten verwendet werden. Diese werden von +\verb+bond+ ausgewertet, wenn Sie einen der "`Winkel"' \verb+r+, \verb+t+ oder +\verb+b+ angeben. Sie k"onnen so Bindungen erzeugen, ohne sich um den konkreten +Winkel, unter dem sie vom Ring abzweigen, Gedanken zu machen. Die n"achste +Verbindung zeigt die Verwendung aller drei Symbole: +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H,,5,90) + { 0: bond(r); + 2: bond(t) atom("top",L); + 2: bond(b) atom("bottom",L); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,,5,90) + { 0: bond(r); + 2: bond(t) atom("top",L); + 2: bond(b) atom("bottom",L); } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H1=) + { 0: bond(t,t); 0: bond(b,o); + 3: bond(r); + 4: bond(r); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H1=) + { 0: bond(t,t); 0: bond(b,o); + 3: bond(r); + 4: bond(r); } + } +\end{prog} +\end{minipage}\end{fullpage} +Bei den Ringger"usten mit r"aumlicher Intention (\verb+chair+, \verb+bc222o+ +und so weiter) wird die Bedeutung der \verb+t+- und \verb+b+-Winkel als +"`top"' und "`bottom"' deutlich, Beispiel finden Sie bei der Vorstellung der +Bibliotheksmodule und des $\to$\verb+ring+"=Befehls. + +M"undet eine Bindung mit symbolischem Winkel in einem weiteren Ring, kennen Sie +den Winkel nicht, um den der zweite Ring gedreht werden mu"s, damit die +Bindung auch bez"uglich dieses zweiten Ringes in einer der drei Relationen \verb+r+, +\verb+t+ oder \verb+b+ steht. Dies ist auch nicht erforderlich, da anstelle +des Drehwinkels des zweiten Ringes ebenfalls eine dieser symbolischen Angaben +stehen kann. Sie m"ussen nur die Nummer des Ringatoms angeben, an dem die +Bindung endet: +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(){4: bond(r) + ring(,4,H,,5,r){ 0: bond(r); + 4: bond(t,s,n) atom("4"); }; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(){4: bond(r) + ring(,4,H,,5,r){ 0: bond(r); }; + } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(){4: bond(r) + ring(,0,H,,5,r){ 0: bond(t,t); }; + } + } + formula(L,R) + { ring(){4: bond(r,o) + ring(,0,H,,5,b){ 0: bond(t,t); }; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(){ 4: bond(r) + ring(,0,H,,5,r){ 0: bond(t,t); }; } + } + formula(L,R) + { ring(){ 4: bond(r,o) + ring(,0,H,,5,b){ 0: bond(t,t); }; } + } +\end{prog} +\end{minipage}\end{fullpage} + +Das Acoran zeigt, da"s auch Spiroverbindungen gezeichnet werden k"onnen, +bei denen die beiden Ringe nicht durch eine Bindung +verbunden sind. Der symbolische Winkel \verb+r+ ist ein f"ur jede Ringposition +spezifischer Default f"ur Drehwinkel: +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Acoran",HR,24) + { ring(,,H) + {1: bond(r); + 4: ring(,0,H,,5,r) + { 1: bond(r); + 4: bond(r) branch { bond(r+); + bond(r-); + }; + }; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Acoran",HR,24) + { ring(,,H) + {1: bond(r); + 4: ring(,0,H,,5,r) + { 1: bond(r); + 4: bond(r) branch { bond(r+); + bond(r-); }; + }; + } + } +\end{prog} +\end{minipage}\end{fullpage} + +Ein nachgestelltes \verb-+- oder \verb+-+ vergr"o"sert beziehungsweise +\index{r+}\index{bond!r+}\index{Winkel!r+}% +\index{r-}\index{bond!r-}\index{Winkel!r-}% +verkleinern den Winkel um 60\textdegree. Aus der Sicht der zu zeichnenden +Bindung entspricht dies einer Drehung um 60\textdegree{} nach links +beziehungsweise rechts. Sie k"onnen so ohne Kenntnis des genauen Winkels +verzweigte Alkyl-, zum Beispiel Isopropylsubstituenten beschreiben: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H1=) + { 3: bond(r) branch { bond(r+); bond(r-); }; + 1: bond(r) branch { bond(r+); bond(r-); }; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H1=) + { 3: bond(r) branch { bond(r+); bond(r-); }; + 1: bond(r) branch { bond(r+); bond(r-); }; } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Weist eine der Ketten der Verzweigung mehr als eine Methyleneinheit auf, ist +es geschickter, die Verzweigung mit \verb+rt+ oder \verb+r/t+ zu formulieren, +siehe unten. + +Mit den \verb-+-- und \verb+-+-Angaben k"onnen auch l"angere Alkylketten +ohne Wissen um den genauen Winkel formuliert werden. +Da die Drehungen relativ zum augenblicklichen Drehwinkel erfolgen, k"onnen +Sie alle identischen Alkylsubstituenten, an welcher Ringpositionen sie auch +auftreten, durch Angabe ein und derselben Beschreibung setzen. +Beachten Sie, da"s bei diesem Verfahren alle +Ketten durch Drehung aus derselben Grundform hervorgehen und die Ketten so in +Abh"angigkeit ihres Startatoms unterschiedlich orientiert sind: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(T,B) + { ring(,,H1=,,7,90) + { 1: bond(r; r-; r; r-; r); + 2: bond(r; r-; r; r-) ; + 5: bond(r; r-; r; r-) ; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(T,B) + { ring(,,H1=,,7,90) + { 1: bond(r; r-; r; r-; r); + 2: bond(r; r-; r; r-) ; + 5: bond(r; r-; r; r-) ; } + } +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(T,B) + { ring(,,H1=,,6,90) + { 1: bond(r; r-; r; r-; r); + 2: bond(r; r-; r; r-) ; + 5: bond(r; r-; r; r-) ; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(T,B) + { ring(,,H1=,,6,90) + { 1: bond(r; r-; r; r-; r); + 2: bond(r; r-; r; r-) ; + 5: bond(r; r-; r; r-) ; } + } +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H,,5,90) + { vertex(,1,4,H,6) + { 0: bond(r); + 1: bond(r; r-; r,=U; r+; r); + }; + vertex(,3,1,H,7) + { 0: bond(r); + 4: bond(r; r-; r,=U; r+; r); + 5: bond(r; r-; r,=U; r+; r); + }; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,,5,90) + { vertex(,1,4,H,6) + { 0: bond(r); + 1: bond(r; r-; r,=U; r+; r); + }; + vertex(,3,1,H,7) + { 0: bond(r); + 4: bond(r; r-; r,=U; r+; r); + 5: bond(r; r-; r,=U; r+; r); + }; + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Einige dieser Ketten werden "ublicherweise horizontal orientiert +\index{r/}\index{bond!r/}\index{Winkel!r/}% +dargestellt. W"unschen Sie eine solche Anordnung, k"onnen Sie den symbolischen +Winkel \verb+r/+ anstelle der festen Rechtsdrehung \verb+r-+ benutzen. +Diese Angabe legt keine bestimmte Drehrichtung fest, sondern bestimmt diese +anhand der augenblicklichen Bindungsrichtung: weist die Bindung nach oben +rechts (zum Beispiel 30\textdegree), wird die n"achste Bindung nach unten rechts +(-30\textdegree) gezogen. Auf Bindungen nach unten links folgen solche nach +links oben und so fort. Diese Anordnung f"allt am angenehmsten bei +sechsgliedrigen Ringen auf: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(T,B) + { ring(,,H1=,,7,90) + { 1: bond(r; r/; r; r/; r) ; + 2: bond(r; r/; r; r/) ; + 5: bond(r; r/; r; r/) ; + } + } + formula(T,B) + { ring(,,H1=,,6,90) + { 1: bond(r; r/; r; r/; r) ; + 2: bond(r; r/; r; r/) ; + 5: bond(r; r/; r; r/) ; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(T,B) + { ring(,,H1=,,7,90) + { 1: bond(r; r/; r; r/; r) ; + 2: bond(r; r/; r; r/) ; + 5: bond(r; r/; r; r/) ; } + } + formula(T,B) + { ring(,,H1=,,6,90) + { 1: bond(r; r/; r; r/; r) ; + 2: bond(r; r/; r; r/) ; + 5: bond(r; r/; r; r/) ; } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Wiederholte Anwendung der \verb-+-- und \verb+-+-Symbole erh"oht oder +vermindert jeweils um 60\textdegree, soda"s auch geschachtelte Alkylketten +ohne Kenntnis der genauen Winkel der aktuellen Ringposition gesetzt werden k"onnen: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H,,5,90) + { 1: bond(r) + branch { bond(r+); } + bond(r-,=) + branch { bond(r--; r---; r--); } + bond(r) bond(r-); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,,5,90) + { 1: bond(r) + branch { bond(r+); } + bond(r-,=) + branch { bond(r--; r---; r--); } + bond(r) bond(r-); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Das folgende Beispiel diskutiert eine M"oglichkeit der Kettenverzweigungen genauer. +Durch die Festlegung einer Linksdrehung f"ur die Methylverzweigung (\verb-r+-) +resultieren auf der "`linken"' Seite des Ringes andere Ketten als +auf der rechten, was die Orientierung der Methylgruppen angeht. +Die Ketten entstehen durch strenge Rotation: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring() + { 1: bond(r) branch { bond(r+); } bond(r-;r); + 2: bond(r) branch { bond(r+); } bond(r-;r); + 4: bond(r) branch { bond(r+); } bond(r-;r); + 5: bond(r) branch { bond(r+); } bond(r-;r); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring() + { 1: bond(r) branch { bond(r+); } bond(r-;r); + 2: bond(r) branch { bond(r+); } bond(r-;r); + 4: bond(r) branch { bond(r+); } bond(r-;r); + 5: bond(r) branch { bond(r+); } bond(r-;r); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Die symbolischen Winkel \verb+rt+ und \verb+r/t+ versuchen, eine gef"alligere, +\index{rt}\index{bond!rt}\index{Winkel!rt}% +\index{r/t}\index{bond!r/t}\index{Winkel!r/t}% +das hei"st symmetrischere und an den Koordinatenachsen orientierte Anordnung solcher +Querbindungen zu erzielen, indem Links- oder Rechtsdrehungen zugelassen und +auch automatisch bestimmt werden: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring() + { 1: bond(r) branch { bond(rt,,s); } + bond(r/) branch { bond(r/t,,s); } bond(r); + 2: bond(r) branch { bond(rt,,s); } + bond(r/) branch { bond(r/t,,s); } bond(r); + 4: bond(r) branch { bond(rt,,s); } + bond(r/) branch { bond(r/t,,s); } bond(r); + 5: bond(r) branch { bond(rt,,s); } + bond(r/) branch { bond(r/t,,s); } bond(r); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring() + { 1: bond(r) branch { bond(rt,,s); } + bond(r/) branch { bond(r/t,,s); } bond(r); + 2: bond(r) branch { bond(rt,,s); } + bond(r/) branch { bond(r/t,,s); } bond(r); + 4: bond(r) branch { bond(rt,,s); } + bond(r/) branch { bond(r/t,,s); } bond(r); + 5: bond(r) branch { bond(rt,,s); } + bond(r/) branch { bond(r/t,,s); } bond(r); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Zur Darstellung der Stereochemie an Doppelbindungen mu"s zu den bislang +genannten noch der symbolische Winkel \verb+r\+ hinzutreten, mit dem eine +Bindung \textit{entgegen} dem Knickwinkel \verb+r/+ gezeichnet wird. +Die Auswirkungen sowie die korrekte Formulierung von +\index{r/}\index{bond!r/}\index{Winkel!r/}% +winkelunabh"angigen E/Z-Isomeren ist in der folgenden Formel gezeigt: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(T,B,"(E)-Isomer",HR,24) + { ring() + { 1: bond(r; r/; r,=; r/; r; r/); + 2: bond(r; r/; r,=; r/; r; r/); + 4: bond(r; r/; r,=; r/; r; r/); + 5: bond(r; r/; r,=; r/; r; r/); + } + } + formula(T,B,"(Z)-Isomer",HR,24) + { ring() + { 1: bond(r; r/; r,=; r\; r; r/); + 2: bond(r; r/; r,=; r\; r; r/); + 4: bond(r; r/; r,=; r\; r; r/); + 5: bond(r; r/; r,=; r\; r; r/); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(T,B,"(E)-Isomer",HR,24) + { ring() + { 1: bond(r; r/; r,=; r/; r; r/); + 2: bond(r; r/; r,=; r/; r; r/); + 4: bond(r; r/; r,=; r/; r; r/); + 5: bond(r; r/; r,=; r/; r; r/); } + } + formula(T,B,"(Z)-Isomer",HR,24) + { ring() + { 1: bond(r; r/; r,=; r\; r; r/); + 2: bond(r; r/; r,=; r\; r; r/); + 4: bond(r; r/; r,=; r\; r; r/); + 5: bond(r; r/; r,=; r\; r; r/); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +\subsection{Lineare Systeme} +Viele Formelbilder lassen sich als lineare Abfolge von einfachen Bindungen +oder zumindest identischen oder "ahnlichen Einheiten auffassen und daher +linear beschreiben. + +Der durchaus komplizierte Chlorinring kann trotz seines Ringcharakter als +lineares System aufgefa"st werden, das aus vier Pyrrol-/Methyleneinheiten +besteht. Jede diese Methylenbr"ucken endet am Pyrrolring der n"achsten +Einheit. Der Ring kann somit durch eingeschachtelte nahezu identische +Beschreibungen der Grundeinheit beschrieben werden. Der Ringschlu"s ergibt +sich durch korrekte Wahl der Winkel aus Symmetriegr"unden von selber. +(Da die Anschlu"spunkte +einer Struktureinheit stets von der vorhergehenden abh"angig sind, erlangt man +hier keinen Gewinn durch den Einsatz einer Linearisierung mit \verb+saveXY+ +und \verb+restoreXY+. Dieser w"are nur gegeben, wenn die Startpunkte der +Partialformeln allesamt zu Beginn verf"ugbar w"aren.)\index{Chlorin}\index{Porphin} +\enlargethispage{2\baselineskip} +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Chlorin",HR,24) + { ring(,,H1=3=,,5,-45) + { 0: atom("N") bond(-45) atom("H"); + 4: bond(30) bond(-30,=) + ring(,1,H2=4=,,5,-135) + { 0: atom("N"); + 4: bond(-60) bond(-120,=) + ring(,1,H2=,,5,135) + { 0: atom("N") bond(135) atom("H"); + 4: bond(-150,=) bond(150) + ring(,1,H0=,,5,45) + { 0: atom("N"); + 4: bond(120,=) bond(60); + }; + }; + }; + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Chlorin",HR,24) + { ring(,,H1=3=,,5,-45) + { 0: atom("N") bond(-45) atom("H"); + 4: bond(30) bond(-30,=) + ring(,1,H2=4=,,5,-135) + { 0: atom("N"); + 4: bond(-60) bond(-120,=) + ring(,1,H2=,,5,135) + { 0: atom("N") bond(135) atom("H"); + 4: bond(-150,=) bond(150) + ring(,1,H0=,,5,45) + { 0: atom("N"); + 4: bond(120,=) bond(60); + }; + }; + }; + } + } +\end{prog} +\end{minipage} +\end{fullpage} + + +\subsection{Linear anellierte Ringe} +Der einfachste Fall anellierter Ringsysteme liegt dann vor, wenn alle Ringe +ein gemeinsames Atom aufweisen. Sie k"onnen sich zunutze machen, da"s \verb+ring+ +den aktuellen Startpunkt nicht verschiebt und so, wenn der aktuelle Punkt genau +diesem gemeinsamen Atom entspricht, alle Ringe in einem Rutsch dargestellt +werden. Alle Ringe liegen dann in derselben Schachtelungsebene, was die Formel +m"oglicherweise "ubersichtlicher gestaltet als die Angabe von Ringen als +Substituenten weiterer Ringe. Damit beide Ringe die gleiche Kantenl"ange +haben und somit nahtlos zusammenpassen, mu"s ihre L"ange mit \verb+#N+ (auf +Wunsch auf \verb+#L+ oder andere L"angen, wesentlich ist das \verb+#+-Zeichen) +gleichgesetzt:\index{Guajan}\index{Cadinen} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Guajan",HR,24) + { ring(,4,H,#N,7,0){ 1: bond(r) branch { bond(r+); bond(r-); }; + 5: bond(r);} + ring(,2,H,#N,5,180){4: bond(r); } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Guajan",HR,24) + { ring(,4,H,#N,7,0){ 1: bond(r) branch { bond(r+); bond(r-); }; + 5: bond(r);} + ring(,2,H,#N,5,180){4: bond(r); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"$\beta$-Cadinen",HR,24) + { ring(,5,H1=){ 1: bond(r); } + ring(,1,H3=){ 0: bond(r,t) branch{ bond(r+); + bond(r-);}; + 1: bond(t,t) atom("H"); + 2: bond(b,o) atom("H"); + 3: bond(r); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"$\beta$-Cadinen",HR,24) + { ring(,5,H1=){ 1: bond(r); } + ring(,1,H3=){ 0: bond(r,t) branch{ bond(r+); + bond(r-);}; + 1: bond(t,t) atom("H"); + 2: bond(b,o) atom("H"); + 3: bond(r); + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Haben nicht alle Ringe ein gemeinsames Atom, m"ussen Sie einen Basisring +ausw"ahlen, der die weiteren Ringe als Substituenten tr"agt. +Um die "Ubersicht zu bewahren, kann es sinnvoll sein, den am kompliziertesten +substituierten Ring als Basis zu w"ahlen, um einfachere +Substitution an den Ringen zu erhalten, die selbst Substituent dargestellen. +Im Falle des Hirsutans wird der zentrale F"unfring als Basis gew"ahlt, da auf +diese Weise zwei einfache Ringe als Substituenten auftreten. W"are einer +der endst"andigen Ringe gew"ahlt worden, w"are der zentrale F"unfring dessen +Substituent, der wiederum einen Ring als Substituent tr"uge, was die Formel +unn"otig komplizieren w"urde. In diesen und den folgenden Formeln ist der Basisring +durch gr"o"sere Strichst"arke hervorgehoben:\index{Hirsutan} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Hirsutan",HR,24) + { save(#1) set("rLW",1.5) + ring(,,H,,5,90) + { C: restore(#1); + vertex(,1,2,H,5){ 0: bond(t); 0: bond(b); }; + vertex(,3,3,H,5){ 0: bond(r); }; + 3: bond(t); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Hirsutan",HR,24) + { ring(,,H,,5,90) + { vertex(,1,2,H,5){ 0: bond(t); 0: bond(b); }; + vertex(,3,3,H,5){ 0: bond(r); }; + 3: bond(t); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Die \verb+vertex+"=Syntax "ubernimmt die ansonsten komplizierten Berechnungen +der korrekten Startpunkte und Drehwinkel aller anelierter Ringe. Ein weiteres +Beispiel zeigt, wie einfach zusammengesetzte Ringsysteme beschreibbar sind. +Die beiden gezeigten Varianten demonstrieren, da"s die Wahl des Basisringes +auch die Gesamtdrehung der Formel beeinflu"st: im ersten Falle ist das +nicht gedrehte Zyklooktan die Basis, der F"unfring erscheint an der schr"ag +verlaufenden [a]-Kante und verleiht dem Gesamtmolek"ul so einen gedrehten +Eindruck. W"ahlen Sie, wie im zweiten Falle, dagegen den F"unfring als Basis, +entsteht der Eindruck einer horizontal liegenden Formel. Beachten Sie die variable +Kantenl"ange der Ringe. Sie k"onnen jederzeit mit \verb+#+ eine bestimmte Kantenl"ange +f"ur einen Ring festlegen. +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { save(#1) set("rLW",1.5) + ring(,,H,,8,0) + { C: restore(#1); + vertex(,0,1,H0=,5){ 0: bond(r); }; + 0: bond(t); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,,8,0) + { vertex(,0,1,H0=,5){ 0: bond(r); }; + 0: bond(t); + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { save(#1) set("rLW",1.5) ring(,,H1=,,5,0) + { C:restore(#1); + vertex(,2,0,H,8){ 0: bond(t); }; + 1: bond(r); } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H1=,,5,0) + { vertex(,2,0,H,8){ 0: bond(t); }; + 1: bond(r); + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Mehrere Substituenten bauen komplizierte Systeme auf, wobei die ankondensierten Ringe +ihrerseits weitere Ringe tragen k"onnen, soda"s Systeme entstehen, in denen nicht +alle Ringe direkt an einer Kante des Basisringes liegen. Beides wird durch die folgenden +Beispiele illustriert: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { save(#1) set("rLW",1.5) ring(,,H,,5,90) + { C:restore(#1); + vertex(,1,0,,6){ }; + vertex(,3,0,H2=4=,6){ }; + vertex(,4,0,H,6){ }; + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,,5,90) + { vertex(,1,0,,6){ }; + vertex(,3,0,H2=4=,6){ }; + vertex(,4,0,H,6){ }; + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { save(#1) set("rLW",1.5) ring(,,H,,8,0) + { C: restore(#1); + vertex(,1,1,,6){ 0: bond(r); + vertex(,3,0,H2=4=,7){}; + }; + 0: bond(r); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,,8,0) + { vertex(,1,1,,6) + { 0: bond(r); + vertex(,3,0,H2=4=,7){}; + }; + 0: bond(r); + } + } +\end{prog} +\end{minipage} +\end{fullpage} + + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Buxenin-G",HR,24) + { save(#1) set("rLW",1.5) ring(,,H4=,,7,0) + { C: restore(#1); + 0: bond(b,t) atom("H"); + vertex(,3,1,H,6){ 3: bond(t); 3: bond(b); + 4: bond(r,t) atom("H$_3$CNH",R); }; + vertex(,6,4,H5=,6){ 2: bond(t,t); + 3: bond(-90,o); + vertex(,2,2,H,5) + { 4: bond(r) + branch { bond(r+) atom("N",C,R) + atom("H$_2$",L); } + bond(r-); + }; + }; + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Buxenin-G",HR,24) + { ring(,,H4=,,7,0) + { 0: bond(b,t) atom("H"); + vertex(,3,1,H,6){ 3: bond(t); 3: bond(b); + 4: bond(r,t) atom("H$_3$CNH",R); }; + vertex(,6,4,H5=,6){ 2: bond(t,t); + 3: bond(-90,o); + vertex(,2,2,H,5) + { 4: bond(r) + branch { bond(r+) atom("N",C,R) + atom("H$_2$",L); } + bond(r-); + }; + }; + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Nicht immer mu"s die beiden Ringen gemeinsame Bindung sichtbar sein. +Das Humulen besteht aus einem Neunring, kondensiert mit einem Vierring. Der +Eindruck der quadratischen Aussparung wird einfach durch je eine unsichtbare +Bindung in jedem der Ringe erreicht:\index{Humulen} +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Humulen",HR,24) + { save(#1) set("rLW",1.5) ring(,,H4s,,9,0) + { C: restore(#1); + 3: bond(r); + vertex(,4,3,H3s,4) + { 2: bond(100,<.); + 2: bond(170,<<); + }; + 8: bond(r); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Humulen",HR,24) + { ring(,,H4s,,9,0) + { 3: bond(r); + vertex(,4,3,H3s,4,-45) + { 2: bond(100,<.); 2: bond(170,<<); }; + 8: bond(45); + } + } +\end{prog} +\end{minipage} +\end{fullpage} + + +\subsection{Manuelle Erstellung anellierter Systeme} +Sie haben im letzten Abschnitt gesehen, wie mit \verb+vertex+ mehrkernige Systeme +aus streng polygonalen Ringen aufbaut werden k"onnen. Diese Syntaxerweiterung +ist jedoch nur f"ur den Typ \verb+ring+, also $n$-Ecke, definiert und kann +daher nicht mit anderen Typen wie \verb+cpentane+ verwendet werden. M"ussen +Ringe aus solchen anderen Typen aufgebaut werden, m"ussen Sie die Berechnungen +der korrekten Drehwinkel selber vornehmen. Es folgt eine kleine Anleitung, in +der eine allgemeine Formel f"ur den Drehwinkel entwickelt wird, die +auf Polygonen basiert, aber auf andere Typen "ubertragbar ist, wenn Sie deren +typische Winkel kennen. Die Basispolygone sind dabei \textit{nicht} gedreht, +\verb+<p2>+ besitzt den Wert Null. + +Den einzelnen Kanten sind gem"a"s Tabelle~\ref{tab:winkel} Winkel $\theta_i$ +zugeordnet, die in die allgemeine Formel einzusetzen sind. In der folgenden +allgemeinen Formel bedeuten $\phi_{soll}$ den gew"unschten Drehwinkel des +Grundk"orpers, $\phi$ den korrekten Drehwinkel des Ringes, der als Substituent +dargestellt wird, $\theta_1$ und $\theta_2$ die Kantenwinkel der zusammentreffenden +Kanten von Basis- und Substituentenring: +\begin{displaymath} +\phi = \phi_{soll} + (\theta_1 - \theta_2) + 180 +\end{displaymath} + + +\begin{table} +\caption{Zuordnung des Kantenwinkels zu den einzelnen Kanten f"ur verschiedene +Polygone (Zyklopentan, $n=5$ bis Zyklooktan, $n=8$). Die Kantennummer ist +gleichzeitig die Nummer eines Substituenten.\label{tab:winkel}} +\begin{center}\begin{tabular}{ccrrrr}\toprule +Kante & Kantennummer & $n=5$ & $n=6$ & $n=7$ & $n=8$\\\midrule +a & 0 & 54 & 60 & 64 & 67\\ +b & 1 & -18 & 0 & 13 & 23\\ +c & 2 & -90 & -60 & -38 & -22\\ +d & 3 & -162 & -120 & -90 & -67\\ +e & 4 & -234 & -180 & -141 & -112\\ +f & 5 & & -240 & -193 & -157\\ +g & 6 & & & -244 & -202\\ +h & 7 & & & & -247\\ +\bottomrule\end{tabular}\end{center} +\end{table} + +Die folgende Verbindung basiert auf dem f"unfgliedrigen Pyrrolidinring und +wird zur Verdeutlichung mit den Drehwinkeln 0\textdegree, 45\textdegree{} und +90\textdegree{} dargestellt. Die Nullpunkte der einzelnen Furanringe werden +vom Sauerstoffatom eingenommen, der Nullpunkt des Pyrrolidins vom Stickstoff. + +Konstruieren wir zun"achst den Grundk"orper ohne Drehung des Pyrrolidinkerns. +Durch folgende Kantenkorrespondenzen ergeben sich die angegebenen Winkel: + +\begin{center}\begin{tabular}{lllll}\toprule +\multicolumn{2}{c}{Pyrrolidin} & \multicolumn{2}{c}{Furan} & Winkel\\ +Kante & Substituent $i$ & Kante & Startatom $j$ & & \\\midrule +b & 1 & e & $4+1 = 5$ & $0 + -18 - -180 + 180 = -18$\\ +d & 3 & b & $1+1 = 2$ & $0 + -162 - 0 + 180 = 18$\\ +e & 4 & e & $4+1 = 5$ & $0 + -234 - -180 + 180 = -234$\\ +\bottomrule\end{tabular}\end{center} + +Durch die Wahl der Ringkanten, die "ubereinstimmen sollen, ist die Lage des +Nullpunktes des gedrehten Ringes festgelegt und ebenfalls in der Tabelle +angegeben. Es gilt dabei, da"s die Substituentenposition $i$ des Basisringes die +Nummer der Kante ist (Tabelle~\ref{tab:winkel}). Das Startatom $j$, das in der +Beschreibungsliste des Substituentenringes eingesetzt werden mu"s, ist um Eins +h"oher als die Kantennummer. + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H,#N,5,0) + { 1: ring(,5,H,#N,6,-18){ 0: atom("O");}; + 3: ring(,2,H,#N,6,18){ 0: atom("O");}; + 4: ring(,5,H,#N,6,-234){ 0: atom("O");}; + 0: atom("N"); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,#N,5,0) + { 1: ring(,5,H,#N,6,-18){ 0: atom("O");}; + 3: ring(,2,H,#N,6,18){ 0: atom("O");}; + 4: ring(,5,H,#N,6,-234){ 0: atom("O");}; + 0: atom("N"); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Bei den gedrehten Systemen mu"s nun einfach der Drehwinkel $\phi_{soll}$ +zu allen Winkeln addiert werden. + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H,#N,5,90) + { 1: ring(,5,H,#N,6,72){ 0: atom("O");}; + 3: ring(,2,H,#N,6,108){ 0: atom("O");}; + 4: ring(,5,H,#N,6,-144){ 0: atom("O");}; + 0: atom("N"); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,#N,5,90) + { 1: ring(,5,H,#N,6,72){ 0: atom("O");}; + 3: ring(,2,H,#N,6,108){ 0: atom("O");}; + 4: ring(,5,H,#N,6,-144){ 0: atom("O");}; + 0: atom("N"); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Und schlie"slich noch ein System aus F"unf-, Sieben- und Achtringen: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H,#N,7,0) + { 4: ring(,3,H,#N,5,129){ 0: bond(r);}; + 1: ring(,6,H,#N,8,350){ 0: bond(r,<<);}; + 0: bond(r); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,#N,7,0) + { 4: ring(,3,H,#N,5,129){ 0: bond(r);}; % 0 + -141 - -90 + 180 + 1: ring(,6,H,#N,8,350){ 0: bond(r,<<);}; % 0 + 13 - -157 + 180 + 0: bond(r); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Die typischen Winkel beim Ringtyp \verb+cpentane+ entsprechen denen des +Sechsecks, wobei Sie die fortfallende Ecke ber"ucksichtigen m"ussen. + +\subsection{Angular anellierte Ringe} +Ringsysteme, in denen die Ringe mehr als eine gemeinsame Bindung haben, +k"onnen mitunter schwierig zu beschreiben sein, wenn Sie sie aus Polygonen +aufbauen, da die Bindungen zum Beispiel eines F"unfringen andere Winkel aufweisen +als die der Sechs- oder Siebenringe. Bei kondensierten Sechsringen tritt +dieses Problem nicht auf; f"ur den h"aufigen Fall des Zusammentreffens von +Sechs- und F"unfringen kann zur Darstellung der F"unfringe der Typ \verb+"cpentane"+ +gew"ahlt werden, dessen Winkel nahtlos zu denen der Sechsringe passen. + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"($+$)-Hibiscon A",HR,24) + { ring(,4,H){ 1: bond(r,o) atom("HO",R); + 2: bond(r,=C) atom("O"); + 5: bond(b,o) atom("H"); } + ring(,2,H){ 0: bond(r,o) branch{ bond(r+); bond(r-);}; } + ring("cpentane",,0=3=){ 2: atom("O");} + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"($+$)-Hibiscon A",HR,24) + { ring(,4,H){ 1: bond(r,o) atom("HO",R); + 2: bond(r,=C) atom("O"); + 5: bond(b,o) atom("H"); } + ring(,2,H){ 0: bond(r,o) branch{ bond(r+); bond(r-);}; } + ring("cpentane",,0=3=){ 2: atom("O");} + } +\end{prog} +\end{minipage} +\end{fullpage} + +Die Formel des Crassanins zeigt, da"s auch das Ger"ust des Bizyklo[2.2.2]oktans +mit einem Sechsring kombinieren werden kann, da die Bindungsl"angen im +Bizyklus denen der sonstigen Bindungen entspricht. Die Kantenl"angen des F"unfrings mu"s +mit der Gr"o"senangabe \verb+#N+ etwas verringert werden, damit der Benzenring nicht +erheblich gr"o"ser als der Zyklohexanring wirkt:\index{Crassanin} +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Crassanin", HR,24) + { ring("bc222o",,,N) + { 2: bond(30) bond(-30); + 0: ring(,,H,N) + { 1: ring(,4,H,#N,5,-70) + { 0: bond(-70,=C) atom("O"); + 1: atom("N") bond(r) atom("H"); + vertex(,2,1){ 4: bond(r) atom("O",C,L) atom("H$_3$C",R); + 5: bond(r) atom("O",C,L) atom("H$_3$C",R); }; + }; + }; + 0: bond(-90,o,NN) atom("C",C,R) atom("OOCH$_3$",L); + 4: bond(-60,<<) atom("H"); + 7: atom("N"); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Crassanin", HR,24) + { ring("bc222o",,,N) + { 2: bond(30) bond(-30); + 0: ring(,,H,N) + { 1: ring(,4,H,#N,5,-70) + { 0: bond(-70,=C) atom("O"); + 1: atom("N") bond(r) atom("H"); + vertex(,2,1){ 4: bond(r) atom("O",C,L) atom("H$_3$C",R); + 5: bond(r) atom("O",C,L) atom("H$_3$C",R); }; + }; + }; + 0: bond(-90,o,NN) atom("C",C,R) atom("OOCH$_3$",L); + 4: bond(-60,<<) atom("H"); + 7: atom("N"); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Treten andere Ringgr"o"sen hinzu, ist es am einfachsten, ein Grundger"ust aus +F"unf- und Sechsringen aufzubauen und die gr"o"seren oder kleineren unregelm"a"sigen +Ringe in Form von Kohlenstoffbr"ucken hinzuzuf"ugen, was im n"achsten Abschnitt +angesprochen wird. + +\subsection{(Kohlenstoff-) Br"ucken} +Br"ucken k"onnen in verschiedenen Formen in Erscheinung treten. In den folgenden +F"allen +\begin{chemistry} + formula(L,R,"(a)",HR,12) + { ring(,,H){ 3: bond(30,o;-30,o;-90,o;-150,o); + } + } + formula(L,R,"(b)",HR,12) + { ring(,,H){ 0: bond(-20,o) saveXY(#1); + 4: bond(-40,o;#1,o); + } + } + formula(L,R,"(c)",HR,12) + { ring(,,H){ 5: saveXY(#1,-30,N); + 0: bond(#1,o); + 4: bond(#1,o); + } + } +\end{chemistry} +werden die gestrichelten Bindungen als Br"ucke betrachtet. + +Fall (a) zeichnet sich dadurch aus, da"s die Br"ucke eine Kopie eines Teilst"uckes +des Grundk"orpers ist, das nur verschoben wurde. Es treten keine Positionierungsprobleme +auf, wenn Sie die entsprechenden Teile des Grundk"orpers exakt "ubernehmen +(Parallelverschiebungen sind winkeltreu). + +Fall (b) ist problematisch, weil die Br"ucke kein Pendant im Grundger"ust hat. +Wenn Sie die Br"ucke von einem Br"uckenkopf her aufbauen, wissen Sie sp"atestens +bei der Bindung, die den Ringschlu"s herstellt (die letzte der Br"ucke), nicht, +welchen Winkel und welche L"ange Sie w"ahlen m"ussen, um exakt auf den Br"uckenkopf +zu treffen. Hier empfehle ich, die Br"ucke von beiden Br"uckenk"opfen her +aufzubauen und die letzte Position eines Teilst"uckes zu speichern. Diese Position +dient als Ziel einer wilden Linie, die vom anderen Teilst"uck her mit \verb+bond(#n)+ +gezeichnet wird. Als wilde Linie w"ahlen Sie am besten diejenige Bindung des +Br"uckenzuges aus, von der Sie am wenigsten wissen, wie Winkel und L"ange +zu w"ahlen sind. + +Fall (c) ist nochmals problematischer, weil die Br"ucke so kurz ist, da"s keine +wilde Linie das unbekannte Teilst"uck "uberbr"ucken kann. Hier kann helfen, +wenn Sie durch eine unsichtbare Bindung einen Punkt anspringen, der die Br"ucke +symmetrische teilt, dessen Position speichern und dann, wiederum mit \verb+bond(#n)+, +zwei wilde Linien von den beiden Br"uckenk"opfen her ziehen. Welchen Punkt Sie +als Zielpunkt ausw"ahlen, h"angt leider etwas von ihrer geometrischen +Phantasie ab. + +\subsubsection*{Fall (a)} +Ein Beispiel f"ur den einfachen Falle, da"s die Br"ucke einem bereits +vorhandenen Teilst"uck entspricht, das nur verschoben ist, ist das +Cytisin. Die kopierte und verschobene Br"ucke ist gestrichelt dargestellt +(was in diesem Falle keine stereochemische Aussage sein soll!!!): + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"($-$)-Cytisin",HR,24) + { ring(,5,1=3=){ 0: bond(r,=C) atom("O"); + 5: atom("N"); + } + ring(,1,H){ 3: bond(r,t) atom("H"); + 5: bond(r,t) atom("H"); + 3: bond(30,o; -30,o) atom("N") + branch { bond(30,o) atom("H"); } + bond(-90,o; -150,o); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"($-$)-Cytisin",HR,24) + { ring(,5,1=3=){ 0: bond(r,=C) atom("O"); + 5: atom("N"); + } + ring(,1,H){ 3: bond(r,t) atom("H"); + 5: bond(r,t) atom("H"); + 3: bond(30,o; -30,o) atom("N") + branch { bond(30,o) atom("H"); } + bond(-90,o; -150,o); + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Auch das Morphin weist eine Verbr"uckung auf, die einem Ausschnitt des Sechsringes +gleicht und nach der Verschiebung wieder exakt auf ein Ringatom des Grundk"orpers +trifft. Im Gegensatz zum Cytisin werden hier aber kurze Bindungen mit +"`krummen"' Winkeln f"ur die Verschiebung sowie dickere Bindungen f"ur die +Br"ucke benutzt, um einen perspektivischen Eindruck zu erreichen. Der +Furanring ist durch drei anellierte Sechsringe sehr verzogen und wird in +diesem Falle asymmetrisch wiedergegeben, wobei der Ringschlu"s durch eine +wilde Linie erfolgt:\index{Morphin} +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Morphin",HR,24) + { ring(,,H1=3=5=) + { 2: bond(r) atom("HO",R); + 1: bond(-135,,L) atom("O") saveXY(#1); + } + ring(,2,H) + { 1: ring(,3,H5=) + { 1: bond(r,<.) atom("HO",R); %// 20-01-2000 IK + 2: bond(#1,<.); + 4: bond(t,<<) atom("H"); + }; + 5: bond(t,<.) atom("H"); + 1: bond(-70,t,S; -30,p; 30,t) + saveXY(#2) + atom("N") bond(110,t,S) + restoreXY(#2) bond(-30); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Morphin",HR,24) + { ring(,,H1=3=5=) + { 2: bond(r) atom("HO",R); + 1: bond(-135,,L) atom("O") saveXY(#1); + } + ring(,2,H) + { 1: ring(,3,H5=) + { 1: bond(r,<.) atom("HO",R); + 2: bond(#1,<.); + 4: bond(t,<<) atom("H"); + }; + 5: bond(t,<.) atom("H"); + 1: bond(-70,t,S; -30,p; 30,t) + saveXY(#2) + atom("N") bond(110,t,S) + restoreXY(#2) bond(-30); + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Die Br"ucke im Lycopodin ist ein weiteres Beispiel f"ur verschobene Repliken +des Grundk"orpers:\index{Lycopodin} +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Lycopodin",HR,24) + { ring(,2,H){} + ring(,4,H) + { 3: bond(b,<<) atom("H"); + 5: atom("N"); + } + ring(,0,H) + { 4: bond(r,=C) atom("O"); + 0: bond(-170,t,S; 150,p) saveXY(#1) + bond(90,t; 10,t,S) + restoreXY(#1) bond(-150,<.) + restoreXY(#1) bond(150,<<) atom("H"); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Lycopodin",HR,24) + { ring(,2,H){} + ring(,4,H) + { 3: bond(b,<<) atom("H"); + 5: atom("N"); + } + ring(,0,H) + { 4: bond(r,=C) atom("O"); + 0: bond(-170,t,S; 150,p) saveXY(#1) + bond(90,t; 10,t,S) + restoreXY(#1) bond(-150,<.) + restoreXY(#1) bond(150,<<) atom("H"); + } + } +\end{prog} +\end{minipage} +\end{fullpage} + + +\subsubsection*{Fall (b)} +Die folgenden beiden Beispiele weisen eine Br"ucke auf, die durch Ann"aherung +von beiden Br"uckenk"opfen her aufgebaut wird, der Ringschlu"s erfolgt durch +eine wilde Linie (Br"ucke wiederum gestrichelt gezeichnet):\index{Kauran} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,2,H){ 1: bond(-120,o) saveXY(#1); + vertex(,5,2,H,5){ 1: bond(-150,o; #1,o); }; + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,2,H) + { 1: bond(-120,o) saveXY(#1); + vertex(,5,2,H,5){ 1: bond(-150,o; #1,o); }; + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"($-$)-Kauran",HR,24) + { ring(,,H){ 3: bond(-90,t) atom("H"); + 2: bond(b,o); + 1: bond(b,t) atom("H"); + vertex(,1,1,H,6){3: bond(-120,t); 3: bond(-60,o); }; + vertex(,3,3,H,6){ 1: bond(-40,o) saveXY(#1) bond(30,o); + 3: bond(-20,o) bond(#1,o); + }; + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"($-$)-Kauran",HR,24) + { ring(,,H) + { 3: bond(-90,t) atom("H"); + 2: bond(b,o); + 1: bond(b,t) atom("H"); + vertex(,1,1,H,6){3: bond(-120,t); 3: bond(-60,o); }; + vertex(,3,3,H,6){ 1: bond(-40,o) saveXY(#1) bond(30,o); + 3: bond(-20,o) bond(#1,o); + }; + } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Die Darstellung einer dem Humulen nahe verwandten Struktur bringt Schwierigkeiten, +wenn die E/Z-Isomerie, die aus der Doppelbindung im Neunring resultiert, +korrekt wiedergegeben werden soll. Am besten fassen Sie den Neunring als +Br"ucke mit einem unbekannten Teilst"uck auf, das durch eine wilde Linie +wiedergegeben wird. (Im Beispiel entsteht eine Asymmetrie, da diese wilde Linie +nicht exakt in der vertikalen Mitte des Vierringes endet; wollen Sie eine +perfekt symmetrische Formel, m"ussen Sie L"osungen analog dem Falle (c) +suchen): + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"(E)-Isomer",HR,24) + { ring(,,H,#N,4,-45) + { 3: bond(70; 10; -50; -110,=) saveXY(#1); + 0: bond(-70; -10; 50; #1); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"(E)-Isomer",HR,24) + { ring(,,H,#N,4,-45) + { 3: bond(70; 10; -50; -110,=) saveXY(#1); + 0: bond(-70; -10; 50; #1); + } + } +\end{prog} +\end{minipage} +\end{fullpage} + + +\subsubsection*{Fall (c)} +Die L"osung dieses Problems wurde bereits gegeben, im Beispiel ist es sogar +einfach, den Zielpunkt zu bestimmen, da er in radialer Verl"angerung des +Ringatoms, das sich zwischen den beiden Br"uckenk"opfen befindet, liegt +(hier Position \verb+5+). + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"(c)",HR,24) + { ring(,,H){ 5: saveXY(#1,-30,N); + 0: bond(#1,o); + 4: bond(#1,o); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"(c)",HR,24) + { ring(,,H){ 5: saveXY(#1,-30,N); + 0: bond(#1,o); + 4: bond(#1,o); } + } +\end{prog} +\end{minipage} +\end{fullpage} + + +\subsubsection*{Wilde Linien} +Aus den vorangegangenen Beispielen ist deutlich geworden, wie n"utzlich +wilde Linien sind (vor allem zum Pfuschen). Sind die Br"ucken sehr kompliziert +und m"ussen Sie daher un"ubersichtliche Befehlsketten schreiben, kann es +sinnvoll sein, die Position eines oder beider Br"uckenk"opfe mit \verb+saveXY+ +zu speichern und sp"ater, au"serhalb der geschachtelten Beschreibungen des +Grundk"orpers, mit \verb+restoreXY+ wieder aufzugreifen. + + + + +% +% +\section{Reaktionsketten}\index{Reaktionskette}\index{Kette!Reaktions-} +Das Konzept der automatischen Positionierung von Formeln zueinander kann mit +dem weiteren Grundelement des Reaktionspfeils so erweitert werden, da"s nicht +nur Formeln nebeneinander gestellt, sondern mit zwischengesetzten Pfeilen zu +ganzen Reaktionsschemata oder -ketten verbunden werden. +Neben einer einfachen linearen Abfolge sind daneben auch Verzweigungen und deren +Gegenteil, die Zusammenf"uhrung sowie mehrzeilige Schemata m"oglich. + +\subsection{Horizontale lineare Anordnung} +Anstelle der bereits bekannten beiden Positionierungsparameter einer Formel +verf"ugt das Pfeilelement "uber die Angabe einer Richtung und L"ange, um den Anschlu"spunkt +zu bestimmen. Der Pfeil beginnt dabei stets am aktuellen Startpunkt.Im einfachsten Falle +einer horizontal von links nach rechts gerichteten +Kette notieren Sie eine Folge von Formeln mit den Positionierungen (L,R) sowie +von Pfeilen mit einem Winkel von 0\textdegree{} (Voreinstellung), +wie Schema~\ref{fig:hora}zeigt: +\begin{prog} +\begin{chemistry}[hor1] + formula(L,R){ ring(){ 4: bond(r); 5: bond(r); } } + + arrow() + { text(T,C){ formula(C,C){ atom("Br$_2$") }} + text(B,C){ formula(C,C){ atom("h$\nu$") }} + } + + formula(L,R) + { ring(){ 4: bond(r) atom("CH$_2$Br",L); + 5: bond(r) atom("CH$_2$Br",L); } + } + + arrow() + { text(T,C){ formula(C,C){ atom("Na$_2$S") }} + text(B,C){ formula(C,C){ atom("CH$_3$CH$_2$OH") }} + } + + formula(L,R) + { ring(,5){} + ring("cpentane",1){ 4: atom("S"); } + } + + arrow() + { text(T,C){ formula(C,C){ atom("NaIO$_4$") }} + text(B,C){ formula(C,C){ atom("H$_2$O, O $^o$C") }} + } + + formula(L,R) + { ring(,5){} + ring("cpentane",1) + { 4: atom("S") bond(r,=C) atom("O"); } + } +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[hor1] + formula(L,R) + { ring(){ 4: bond(r); 5: bond(r); } } + + arrow() + { text(T,C){ formula(C,C){ atom("Br$_2$") }} + text(B,C){ formula(C,C){ atom("h$\nu$") }} + } + + formula(L,R) + { ring(){ 4: bond(r) atom("CH$_2$Br",L); + 5: bond(r) atom("CH$_2$Br",L);} + } + + arrow() + { text(T,C){ formula(C,C){ atom("Na$_2$S") }} + text(B,C){ formula(C,C){ atom("CH$_3$CH$_2$OH") }} + } + + formula(L,R) + { ring(,5){} + ring("cpentane",1){ 4: atom("S"); } + } + + arrow() + { text(T,C){ formula(C,C){ atom("NaIO$_4$") }} + text(B,C){ formula(C,C){ atom("H$_2$O, O $^o$C") }} + } + + formula(L,R) + { ring(,5){} + ring("cpentane",1){ 4: atom("S") bond(r,=C) + atom("O"); } + } +\end{chemistry} +\caption{Horizontales Reaktionsschema: Darstellung eines Benzothiophens. +\label{fig:hora}} +\end{fullpage} +\end{schema} + +Die einzelnen Formeln werden mit dieser Positionierung auf eine gemeinsame +Mittellinie, auf der die Reaktionspfeile liegen, zentriert. Es ist auch +denkbar, die Ketten von rechts nach links aufzubauen, wobei die Positionierung +(R,L) benutzt wird, f"ur die Pfeile ein Winkel von 180\textdegree. + +Eine Erweiterung der Formelsyntax l"a"st die Beschriftung der Komponenten zu +und ist speziell f"ur den Satz von Formeln in horizontalen Ketten geeignet. +Sie m"ussen dazu den Typ \verb+HA+ (horizontal, absoluter Abstand) w"ahlen und +den Abstand der Text\textit{unterkante} von der Mittellinie +angeben, wie Schema~\ref{fig:horb} zeigt. Der Befehl \verb+\shortstack+ erlaubt es, +Zeilenumbr"uche innerhalb des Textes vorzunehmen: +\begin{prog} +\begin{chemistry}[hor2] + formula(L,R,"o-Xylen",HA,36) + { ring(){ 4: bond(r); 5: bond(r); } } + + arrow() + { text(T,C){ formula(C,C){ atom("Br$_2$") }} + text(B,C){ formula(C,C){ atom("h$\nu$") }} + } + + formula(L,R,"$\alpha,\alpha'$-o-Xylen",HA,36) + { ring(){ 4: bond(r) atom("CH$_2$Br",L); + 5: bond(r) atom("CH$_2$Br",L); } + } + + arrow() + { text(T,C){ formula(C,C){ atom("Na$_2$S") }} + text(B,C){ formula(C,C){ atom("CH$_3$CH$_2$OH") }} + } + + formula(L,R,"\shortstack{Dihydro-\\benzo[b]thiophen}",HA,36) + { ring(,5){} + ring("cpentane",1){ 4: atom("S"); } + } +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[hor2] + formula(L,R,"o-Xylen",HA,36) + { ring(){ 4: bond(r); 5: bond(r); } + } + + arrow() + { text(T,C){ formula(C,C){ atom("Br$_2$") }} + text(B,C){ formula(C,C){ atom("h$\nu$") }} + } + + formula(L,R,"$\alpha,\alpha'$-o-Xylen",HA,36) + { ring(){ 4: bond(r) atom("CH$_2$Br",L); + 5: bond(r) atom("CH$_2$Br",L); + } + } + + arrow() + { text(T,C){ formula(C,C){ atom("Na$_2$S") }} + text(B,C){ formula(C,C){ atom("CH$_3$CH$_2$OH") }} + } + + formula(L,R,"\shortstack{Dihydro-\\benzo[b]thiophen}",HA,36) + { ring(,5){} + ring("cpentane",1){ 4: atom("S"); } + } +\end{chemistry} +\caption{Horizontales Reaktionsschema mit Formelnamen, die auf eine +gemeinsame Linie unterhalb des Reaktionspfeils ausgerichtet sind (fester Abstand +des Textes zur Mittellinie).\label{fig:horb}} +\end{fullpage} +\end{schema} + +Bei diesem Verfahren ist es erforderlich, den ben"otigten Abstand der Texte +von der Mittellinie abzusch"atzen oder durch Versuche zu ermitteln. In beiden +F"allen k"onnen Sie nur schwer f"ur mehrere Schemata einen gleichm"a"sigen +Abstand erreichen. Der Befehl \verb+multiline+, der speziell f"ur den Satz +$n$-zeiliger horizontaler Reaktionsketten konzipiert ist, tr"agt dem jedoch +Rechnung, indem er in jeder Zeile die am tiefsten liegende Formelunterkante +bestimmt und zu dieser einen konstanten Abstand \verb+rTextSep+ einh"alt, um +die H"ohe der gesamten Textzeile zu berechnen. Alle Formelbeschriftungen in dieser +Zeile liegen somit auf gleicher H"ohe und halten einen identischen Mindestabstand +von der gr"o"sten Formel ein. W"ahlen Sie $n=1$, k"onnen Sie das angesprochene +Problem l"osen (Schema~\ref{fig:horc}). Beachten Sie, da"s Formeln innerhalb von +\verb+multiline+ keine Positionierungsparameter f"ur die Beschriftung (\verb+HR+ +und "ahnliche) besitzen d"urfen, da diese Werte ja selbst"andig bestimmt werden: +\begin{prog} +\begin{chemistry}[hor3] +multiline(1) +{ formula(L,R,"o-Xylen") + { ring(){ 4: bond(r); 5: bond(r); } } + + arrow() + { text(T,C){ formula(C,C){ atom("Br$_2$") }} + text(B,C){ formula(C,C){ atom("h$\nu$") }} + } + + formula(L,R,"$\alpha,\alpha'$-o-Xylen") + { ring(){ 4: bond(r) atom("CH$_2$Br",L); + 5: bond(r) atom("CH$_2$Br",L); } + } + + arrow() + { text(T,C){ formula(C,C){ atom("Na$_2$S") }} + text(B,C){ formula(C,C){ atom("CH$_3$CH$_2$OH") }} + } + + formula(L,R,"\shortstack{Dihydro-\\benzo[b]thiophen}") + { ring(,5){} + ring("cpentane",1){ 4: atom("S"); } + }; +} +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[hor3] +multiline(1) +{ formula(L,R,"o-Xylen") + { ring(){ 4: bond(r); 5: bond(r); } + } + + arrow() + { text(T,C){ formula(C,C){ atom("Br$_2$") }} + text(B,C){ formula(C,C){ atom("h$\nu$") }} + } + + formula(L,R,"$\alpha,\alpha'$-o-Xylen") + { ring(){ 4: bond(r) atom("CH$_2$Br",L); + 5: bond(r) atom("CH$_2$Br",L); + } + } + + arrow() + { text(T,C){ formula(C,C){ atom("Na$_2$S") }} + text(B,C){ formula(C,C){ atom("CH$_3$CH$_2$OH") }} + } + + formula(L,R,"\shortstack{Dihydro-\\benzo[b]thiophen}") + { ring(,5){} + ring("cpentane",1){ 4: atom("S"); } + }; +} +\end{chemistry} +\caption{Horizontales Reaktionsschema mit Formelnamen, die automatisch in +konstantem Abstand auf einer gemeinsamen Linie unterhalb des Reaktionspfeils +ausgerichtet sind.\label{fig:horc}} +\end{fullpage} +\end{schema} + +Zur Bestimmung des korrekten Abstands der Texte von der Mittellinie werden nur +diejenigen Formeln herangezogen, die auch eine Beschriftung aufweisen. Der Fall, +da"s ein sehr ausgedehntes Zwischenprodukt (zum Beispiel ein vertikal dargestelltes +Isomerengemisch ohne Text) die H"ohe der Beschriftungen der gesamten Zeile +bestimmt, tritt somit nicht ein, wie Sie in Schema~\ref{fig:multia} sehen k"onnen. + + +\subsection{Mehrzeilige Schemata} +Die Diskussion ging bislang von einzelnen Reaktionszeilen aus. Es ist jedoch +m"oglich, mehrere solcher Zeilen "ubereinandersetzen zu lassen, wobei automatisch +zwischen den einzelnen Zeilen ein konstanter Abstand \verb+rMultilineSep+ +gesetzt wird, unter Ber"ucksichtigung eventueller Beschriftungen +(Schema~\ref{fig:multiline}). + +\begin{prog} +\begin{chemistry}[multli1] +set("rArrowExtend",12) +multiline(2,L) +{ % line 1 + formula(L,R,"Naphthalin") + { ring(,5){} ring(,1){} } + + arrow(){ text(B,C){ formula(C,C){ atom("AlCl$_3$") } } } + + formula(L,R,"Succinylnaphthalin") + { ring(,5){} + ring(,1) + { 3: bond(r) + branch { bond(150,=) atom("O"); } + bond(30; -30; -90) atom("C",C,R) atom("OOH",L); } + } + + arrow() + { text(T,C){ formula(C,C){ atom("ZnHg") } } + text(B,C){ formula(C,C){ atom("HCl") } } } + + formula(L,R,"Naphthylbutters""aure") + { ring(,5){} + ring(,1){ 3: bond(r; 30; -30; -90) atom("C",C,R) atom("OOH",L); } + } + ; + %line 2 + arrow() + { text(T,C){ formula(C,C){ atom("H$_3$PO$_4$") } } + text(B,C){ formula(C,C){ atom("Zyklisierung") } } } + + formula(L,R) + { ring(,5){} + ring(,1){ 3: ring(,1,H){ 5: bond(r,=) atom("O"); }; } + } + + arrow() + { text(T,C){ formula(C,C){ atom("ZnHg") } } + text(B,C){ formula(C,C){ atom("HCl") } } } + + formula(L,R,"Tetrahydrophenanthren") + { ring(,5){} + ring(,1){ 3: ring(,1,H){}; } + } + + arrow(){ text(T,C){ formula(C,C){ atom("DDQ") } } } + + formula(L,R,"Phenanthren") + { ring(,5){} + ring(,1){ 3: ring(,1){}; } + } + ; +} +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[multli1] +set("rArrowExtend",12) +multiline(2,L) +{ % line 1 + formula(L,R,"Naphthalin") + { ring(,5){} ring(,1){} + } + + arrow() + { text(B,C){ formula(C,C){ atom("AlCl$_3$") } } } + + formula(L,R,"Succinylnaphthalin") + { ring(,5){} + ring(,1) + { 3: bond(r) + branch { bond(150,=) atom("O");} + bond(30; -30; -90) atom("C",C,R) atom("OOH",L); %// 20-01-2000 IK + } + } + + arrow() + { text(T,C){ formula(C,C){ atom("ZnHg") } } + text(B,C){ formula(C,C){ atom("HCl") } } + } + + formula(L,R,"Naphthylbutters""aure") + { ring(,5){} + ring(,1){ 3: bond(r; 30; -30; -90)atom("C",C,R) atom("OOH",L); } %// 20-01-2000 IK + } + ; + + %line 2 + arrow() + { text(T,C){ formula(C,C){ atom("H$_3$PO$_4$") } } + text(B,C){ formula(C,C){ atom("Zyklisierung") } } + } + + formula(L,R) + { ring(,5){} + ring(,1) + { 3: ring(,1,H){ 5: bond(r,=) atom("O"); }; } + } + + arrow() + { text(T,C){ formula(C,C){ atom("ZnHg") } } + text(B,C){ formula(C,C){ atom("HCl") } } + } + + formula(L,R,"Tetrahydrophenanthren") + { ring(,5){} + ring(,1){ 3: ring(,1,H){}; } + } + + arrow() + { text(T,C){ formula(C,C){ atom("DDQ") } } + } + + formula(L,R,"Phenanthren") + { ring(,5){} + ring(,1){ 3: ring(,1){}; } + } + ; +} +\end{chemistry} +\caption{Synthese von Phenanthren, mehrzeilig gesetzt mit \texttt{multiline}. +\label{fig:multiline}} +\end{fullpage} +\end{schema} + +Sie k"onnen auf diese Weise eine lange Reaktionskette in mehrere Zeilen +brechen oder auch eine Schar von unabh"angigen kurzen Ketten "ubereinander +setzen. Dar"uberhinaus findet der Befehl Anwendung beim Zusammenfassen mehrerer +einzelner Formeln oder gr"o"seren Reaktionsausschnitten, Beispiele hierzu sind +im Abschnitt~\ref{sec:multiline} gegeben. + +\subsection{Vertikale Anordnung} +Ebenso einfach wie horizontale Ketten k"onnen vertikal verlaufende Abl"aufe +gesetzt werden, wobei die Hauptrichtung von oben nach unten mit der Positionierung +(T,B), seltener von unten nach oben mit (B,T) erreicht wird, wie man anhand +des Schemas~\ref{fig:verta} (links) sieht. Die Pfeile weisen nun unter einem +Winkel von -90\textdegree{} nach unten: +\begin{prog} +\begin{chemistry}[vert1] + formula(T,B) + { ring(){} } + + arrow(-90) + { text(T,C){ formula(C,C){ atom("Cl") bond(30) + branch{ bond(90,=C) atom("O"); } + bond(-30; 30) }} + text(B,C){ formula(C,C){ atom("AlCl$_3$") }} + } + + formula(T,B) + { ring() + { 4: bond(r) branch { bond(r+,=C) atom("O"); } + bond(r-; r); } + } + + arrow(-90) + { text(T,C){ formula(C,C){ atom("S/Morpholin") }} } + + formula(T,B) + { ring() + { 4: bond(r; r-; r) atom("COOH",L,R); } + } +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{chemistry}[vert1] + formula(T,B) + { ring(){} } + + arrow(-90) + { text(T,C){ formula(C,C){ atom("Cl") bond(30) + branch{ bond(90,=C) atom("O"); } + bond(-30; 30) }} + text(B,C){ formula(C,C){ atom("AlCl$_3$") }} + } + + formula(T,B) + { ring() + { 4: bond(r) branch { bond(r+,=C) atom("O"); } + bond(r-; r); } + } + + arrow(-90) + { text(T,C){ formula(C,C){ atom("S/Morpholin") }} } + + formula(T,B) + { ring() + { 4: bond(r; r-; r) atom("COOH",L,R); + } + } +\end{chemistry} +\hfil +\begin{chemistry}[vert2] + formula(T,B,"Benzen",V,24) + { ring(){} } + + arrow(-90) + { text(T,C){ formula(C,C){ atom("Cl") bond(30) + branch{ bond(90,=C) atom("O"); } + bond(-30; 30) }} + text(B,C){ formula(C,C){ atom("AlCl$_3$") }} + } + + formula(T,B) + { ring() + { 4: bond(r) branch { bond(r+,=C) atom("O"); } + bond(r-; r); + } + } + + arrow(-90) + { text(T,L){ formula(C,C){ atom("S/Morpholin") }} } + + formula(T,B,"\shortstack{3-Phenyl-\\propans""aure}",V,24) + { ring() + { 4: bond(r;r-;r) atom("COOH",L,R); + } + } +\end{chemistry} +\caption{Vertikales Reaktionsschema: Darstellung der 7-Oxononans"aure. Rechts +dasselbe Schema mit Bennenung der Komponenten. Die Texte weisen einen festen +Abstand zur Formelunterkante auf. +\label{fig:verta}} +\end{schema} + +Auch hierbei ist eine Beschriftung der Formeln m"oglich, wobei in jedem +Falle der Abstand der Textunterkante von der Formelunterkante angegeben werden +mu"s (Typ \verb+V+), da keine horizontale Mittellinie existiert. Auch in diesem Falle +k"onnen Zeilenumbr"uche mit \verb+\shortstack+ innerhalb des Textparameters auftreten +(Schema~\ref{fig:verta} rechts): +\begin{prog} +\begin{chemistry}[vert2] + formula(T,B,"Benzen",V,24) + { ring(){} } + + arrow(-90) + { text(T,C){ formula(C,C){ atom("Cl") bond(30) + branch{ bond(90,=C) atom("O"); } + bond(-30; 30) }} + text(B,C){ formula(C,C){ atom("AlCl$_3$") }} + } + + formula(T,B) + { ring() + { 4: bond(r) branch { bond(r+,=C) atom("O"); } + bond(r-; r); } + } + + arrow(-90) + { text(T,L){ formula(C,C){ atom("S/Morpholin") }} } + + formula(T,B,"\shortstack{3-Phenyl-\\propans""aure}",V,24) + { ring() + { 4: bond(r; r-; r) atom("COOH",L,R); } + } +\end{chemistry} +\end{prog} + +Bislang wurde davon ausgegangen, da"s die Hauptrichtung der Kette stets dieselbe +ist~-- von links nach rechts oder von oben nach unten. Dies mu"s nicht immer +der Fall sein, es steht Ihnen frei, die Positionierungsparameter einer Formel +zum Beispiel auf \verb+L,B+ zu setzen, um den Verlauf an dieser Stelle von +links-rechts nach oben-unten zu "andern und einen Knick zu erreichen. + +% +% +\subsection{Kontext und Verzweigung}\label{sec:branch}\index{Kontext} +\index{Reaktionskette!verzweigt}\index{Kette!Reaktions-!verzweigt} +\index{Verzweigung!in Reaktionskette} +Es ist nun an der Zeit, das Konzept des \textit{Kontextes} zu verdeutlichen. +Implizit haben Sie es mit dem Zeichnen des ersten Schemas bereits angewandt, +ohne es zu wissen. Ein Kontext ist nichts weiter als die Bounding Box einer +Formel. Er wird eingesetzt, um die Koordinaten der neuen Kardinalpunkte +der Formel (die vier Ecken, die vier Seitenmitten sowie der Mittelpunkt) +anhand der Positionierungsparameter \verb+<pos>+ und \verb+<Cpos>+ zu +berechnen. Jeder \verb+formula+"=Befehl setzt den aktuellen Kontext auf die +Bounding Box der durch ihn gezeichneten Formel. + +Unmittelbar sichtbar kann der Kontext durch die Befehle \verb+fbox+ oder +\verb+bracket+ gemacht werden: sie nutzen den aktuellen Kontext, um die +zugeh"orige Formel einzurahmen oder mit eckigen Klammern einzuschlie"sen. + +Ein wichtiges Merkmal von Reaktionsketten, das grundlegend auf dem Kontext +aufbaut, ist die \textit{Verzweigung}, durch die Sie von einer Formel ausgehend, +mehrere Ketten weiterlaufen lassen k"onnen. Dabei speichern Sie mit \verb+savecontext+ +den Kontext und damit die geometrische Ausdehnung der Formel unter einer +bestimmten Nummer und k"onnen so immer, wenn Sie ihn erneut ben"otigen, +mit \verb+setcontext+ unter dieser Nummer darauf zugreifen. Dies ist zu Beginn +jeder weiteren Reaktionskette erforderlich, da durch die folgenden Formeln +der Kontext der Verzweigungsformel "uberschrieben ist. + +Eine einfache Verzweigung der Reaktionskette wird in der Beschreibung zum +Befehl \verb+setcontext+ in Schema~\ref{fig:conta} gegeben. Hier soll anhand +der Reaktionsm"oglichkeiten eines Borans die Mehrfachverzweigung dargestellt +werden. Ebenso wie bei der einfachen Verzweigung speichern Sie den Kontext +der Formel, die als Verzweigungspunkt dienen soll, ein einziges Mal ab, da er +sich nicht "andert. Zum Unterschied vom einfachen Falle verwenden Sie ihn aber +mehrmals, um mit \verb+setcontext+ einen Anschlu"spunkt zu berechnen: +\begin{prog} +\begin{chemistry}[cont2] + formula(L,R) + { atom("R") bond(30; -30,=) } + + arrow() + { text(T,L){ formula(C,C){ atom("H") bond(0) atom("B") + branch{bond(90; 30); bond(-30; 30);} }} } + + formula(L,R,"Alkylboran",HR,24) + { atom("R") bond(30; -30; 30) + atom("B") + branch{bond(90; 30); bond(-30; 30);} + } + savecontext(#1) + + arrow() + { text(T,L){ formula(C,C){ atom("R'-COOD") }} } + formula(L,R) + { atom("R") bond(30; -30; 30) atom("D") } + + setcontext(#1,TR) + arrow(45) + { text(T,L){ formula(C,C){ atom("AgNO$_3$/OH$^\ominus$") }} } + formula(BL,R) + { atom("R") bond(30; -30; 30; -30; 30) atom("R") } + + setcontext(#1,BR) + arrow(-45) + { text(T,L){ formula(C,C){ atom("H$_2$O$_2$/OH$^\ominus$") }} } + formula(TL,R) + { atom("R") bond(30; -30; 30) atom("OH",L) } + + setcontext(#1,B) + arrow(-90) + { text(T,L){ formula(C,C){ atom("Br$_2$/OH$^\ominus$") }} } + formula(T,R) + { atom("R") bond(30; -30; 30) atom("Br",L) } +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{chemistry}[cont2] + formula(L,R) + { atom("R") bond(30; -30,=) } + + arrow() + { text(T,L){ formula(C,C){ atom("H") bond(0) atom("B") + branch{bond(90; 30); bond(-30; 30);} }} } + + formula(L,R,"Alkylboran",HR,24) + { atom("R") bond(30; -30; 30) + atom("B") + branch{bond(90; 30); bond(-30; 30);} + } + savecontext(#1) + + arrow() + { text(T,L){ formula(C,C){ atom("R'-COOD") }} } + formula(L,R) + { atom("R") bond(30; -30; 30) atom("D") } + + setcontext(#1,TR) + arrow(45) + { text(T,L){ formula(C,C){ atom("AgNO$_3$/OH$^\ominus$") }} } + formula(BL,R) + { atom("R") bond(30; -30; 30; -30; 30) atom("R") } + + setcontext(#1,BR) + arrow(-45) + { text(T,L){ formula(C,C){ atom("H$_2$O$_2$/OH$^\ominus$") }} } + formula(TL,R) + { atom("R") bond(30; -30; 30) atom("OH",L) } + + setcontext(#1,B) + arrow(-90) + { text(T,L){ formula(C,C){ atom("Br$_2$/OH$^\ominus$") }} } + formula(T,R) + { atom("R") bond(30; -30; 30) atom("Br",L) } +\end{chemistry} +\caption{Was passiert mit dem Boran? Mehrfachverzweigungen, von derselben +Formel ausgehend, k"onnen es zeigen. Der Kontext der Verzweigungsstelle, hier +des Borans, mu"s daf"ur gespeichert werden.\label{fig:contb}} +\end{schema} + +Weitere M"oglichkeiten der Verzweigungen, wobei mehrere Formeln einen +gemeinsamen Kontext bilden und so als Einheit agieren, werden im folgenden +Abschnitt vorgestellt. + + +\subsection{Reaktionsabschnitte als Einheit betrachten}\label{sec:multiline} +\index{Formeln!als Einheit} +So kann der Wunsch bestehen, innerhalb einer horizontalen Kette ein +Zwischenprodukt mit mehreren mesomeren Zust"anden vertikal "ubereinander +darzustellen, wie dies in Schema~\ref{fig:multia} zu sehen ist. Hier besteht +die L"osung darin, einen \verb+multiline+"=Befehl mit einem kleinen +vertikal orientierten Schema als \textit{einzeiligen} Inhalt zu verwenden. Die +beiden Grenzstrukturen k"onnen so als Einheit betrachet werden, +die durch die Positionierung \verb+L,R+ zur Reaktionskette zentriert ist. +Die innere Ausrichtung ist bei einzeiligem Inhalt von \verb+multiline+ sinnlos +und kann beliebig gew"ahlt werden. Zus"atzlich wurde eine \verb+multiline+"=Umgebung +benutzt, um die Formelbeschriftung auf gleiche H"ohe zu bringen: +\begin{prog} +\begin{chemistry}[multli2] +multiline(1) +{ formula(L,R,"Benzen"){ ring(){} } + + arrow() + { text(T,L){ formula(C,C){ atom("Cl") bond(30) + branch{bond(90,=C) atom("O");} bond(-30) } } + } + + multiline(1,C) + { formula(T,B) + { ring(,,H0=2=) + { 4: bond(30) branch{ bond(90,=C) atom("O");} bond(-30); + 4: bond(b) atom("H"); + 5: bond(r,s,S) atom("$\oplus$"); } + } + arrow(-90,,<=>){} + formula(T,B) + { ring(,,H2=5=) + { 4: bond(30) branch{ bond(90,=C) atom("O");} bond(-30); + 4: bond(b) atom("H"); + 1: bond(r,s,S) atom("$\oplus$"); } + }; + } + + arrow(){} + + formula(L,R,"Azetylbenzen") + { ring() + { 4: bond(r) branch { bond(r+,=C) atom("O");} bond(r-); } + } +;} +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{chemistry}[multli2] +multiline(1){ +formula(L,R,"Benzen") +{ ring(){} } + +arrow() +{ text(T,L){ formula(C,C){ atom("Cl") bond(30) branch{ + bond(90,=C) atom("O");} bond(-30) } } +} + +multiline(1,C) +{ formula(T,B) + { ring(,,H0=2=) + { 4: bond(30) branch{ bond(90,=C) atom("O");} bond(-30); + 4: bond(b) atom("H"); + 5: bond(r,s,S) atom("$\oplus$"); + } + } + arrow(-90,,<=>){} + formula(T,B) + { ring(,,H2=5=) + { 4: bond(30) branch{ bond(90,=C) atom("O");} bond(-30); + 4: bond(b) atom("H"); + 1: bond(r,s,S) atom("$\oplus$"); + } + }; +} + +arrow(){} + +formula(L,R,"Azetylbenzen") +{ ring() + { 4: bond(r) branch { bond(r+,=C) atom("O");} bond(r-); } +} +;} +\end{chemistry} +\caption{Ein unabh"angiges vertikales Schema wird als einzeiliges +\texttt{multiline}-Objekt gesetzt und kann so als Einheit in den horizontalen +Formelverlauf eingef"ugt werden.\label{fig:multia}} +\end{schema} + +Sie k"onnen mit diesem Verfahren ebensogut horizontal angeordnete Grenzstrukturen +oder Reaktionsabschnitte innerhalb von vertikalen Ketten anordnen, wobei +\verb+T,B+ als Positionierung eingesetzt werden mu"s. Dies ist beim Gemisch +verschiedener Chlorbutene im Schema~\ref{fig:nylon} benutzt worden. + +\subsection{Kontexte zusammenfassen}\index{Superkontext}\index{Kontext!Super-} +\verb+multiline+ kann Ihnen auch weiterhelfen, wenn Sie einige Formeln +zusammenfassen wollen, um eine Klammerung aller beteiligten Formeln erzielen +m"ochten, zum Beispiel um die mesomeren Zwischenstrukturen des Schemas~\ref{fig:multia}. +Der Befehl \verb+bracket+ klammert jedoch nur die letzte gezeichnete Formel. +Eine einzeilige \verb+multiline+-Einheit liefert nach au"sen hin einen +\textit{Superkontext}, das hei"st einen Kontext, der alle eingeschachtelten +Kontexte enth"alt und es daher erlaubt, eine Kettenverzweigung oder Einrahmung +auf alle beteiligten Formeln zu beziehen. Betrachten Sie als Beispiel f"ur eine +Einrahmung Schema~\ref{fig:multib}: +\begin{prog} +\begin{schema} +\begin{chemistry}[multli3] +multiline(1) +{ formula(L,R,"Benzen"){ ring(){} } + + arrow() + { text(T,L){ formula(C,C){ atom("Cl") bond(30) + branch{bond(90,=C) atom("O");} bond(-30) } } + } + + multiline(1,C) + { formula(T,B) + { ring(,,H0=2=) + { 4: bond(30) branch{ bond(90,=C) atom("O");} bond(-30); + 4: bond(b) atom("H"); + 5: bond(r,s,S) atom("$\oplus$"); } + } + arrow(-90,,<=>){} + formula(T,B) + { ring(,,H2=5=) + { 4: bond(30) branch{ bond(90,=C) atom("O");} bond(-30); + 4: bond(b) atom("H"); + 1: bond(r,s,S) atom("$\oplus$"); } + } + ; + } + bracket() + arrow(){} + + formula(L,R,"Azetylbenzen") + { ring() + { 4: bond(r) branch { bond(r+,=C) atom("O");} bond(r-); } + } +;} +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{chemistry}[multli3] +multiline(1){ +formula(L,R,"Benzen") +{ ring(){} } + +arrow() +{ text(T,L){ formula(C,C){ atom("Cl") bond(30) branch{ + bond(90,=C) atom("O");} bond(-30) } } +} + +multiline(1,C) +{ formula(T,B) + { ring(,,H0=2=) + { 4: bond(30) branch{ bond(90,=C) atom("O");} bond(-30); + 4: bond(b) atom("H"); + 5: bond(r,s,S) atom("$\oplus$"); + } + } + arrow(-90,,<=>){} + formula(T,B) + { ring(,,H2=5=) + { 4: bond(30) branch{ bond(90,=C) atom("O");} bond(-30); + 4: bond(b) atom("H"); + 1: bond(r,s,S) atom("$\oplus$"); + } + } + ; +} +bracket() + +arrow(){} + +formula(L,R,"Azetylbenzen") +{ ring() + { 4: bond(r) branch { bond(r+,=C) atom("O");} bond(r-); } +} +;} +\end{chemistry} +\caption{Ein Superkontext mit \texttt{multiline} erlaubt die Klammerung mehrerer +Formeln. Er wird durch ein \texttt{multiline}"=Objekt gebildet.\label{fig:multib}} +\end{schema} + +Anstelle des \verb+bracket+-Befehls k"onnen Sie ebensogut mehrfache +Verzweigungen mit \verb+savecontext+ und \verb+setcontext+ aufbauen, wobei +der Superkontext als Grundlage verwendet wird. Unabh"angig von diesem +k"onnen Sie aber auch auf die Einzelkontexte zugreifen, sofern diese +\textit{innerhalb} von \verb+multiline+ gespeichert werden, wie das +Beispiel des Schemas~\ref{fig:multid} zeigt: +\begin{prog} +\begin{chemistry}[multli4] +formula(L,R) +{ bond(-30,=) bond(30) + branch {bond(90,=C) atom("O");} bond(-30); +} + +arrow() +{ text(T,C){ formula(C,C){ atom("+ H$^\oplus$") } } } + +multiline(1,C) +{ formula(T,B) + { bond(-30,=; 30) branch{ bond(-90,s,S) atom("$\oplus$"); + bond(90) atom("O",C,R) atom("H",L); + } + bond(-30) + } + savecontext(#1) + arrow(-90,,<=>){} + formula(T,B) + { atom("$\oplus$") bond(-90,s,S) + bond(-30; 30,=) + branch { bond(90) atom("O",C,R) atom("H",L); } + bond(-30) + } + savecontext(#2) + ; +} +bracket() + +setcontext(#1,R) +arrow(){} +formula(L,R,"1,2-Addukt",HR,24) +{ bond(-30,=; 30) + branch{ bond(150); + bond(90,=C) atom("O"); + } + bond(-30) atom("R") +} +setcontext(#2,R) +arrow(){} +formula(L,R,"1,4-Addukt",HR,24) +{ atom("R") bond(-90) + bond(-30; 30) + branch { bond(90,=C) atom("O"); } bond(-30) +} +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{chemistry}[multli4] +formula(L,R) +{ bond(-30,=; 30) + branch { bond(90,=C) atom("O");} bond(-30) +} + +arrow() +{ text(T,C){ formula(C,C){ atom("+ H$^\oplus$") } } } + +multiline(1,C) +{ formula(T,B) + { bond(-30,=;30) branch{ bond(-90,s,S) atom("$\oplus$"); + bond(90) atom("O",C,R) atom("H",L); + } + bond(-30) + } + savecontext(#1) + arrow(-90,,<=>){} + formula(T,B) + { atom("$\oplus$") bond(-90,s,S) + bond(-30;30,=) + branch { bond(90) atom("O",C,R) atom("H",L); } + bond(-30) + } + savecontext(#2) + ; +} +bracket() + +setcontext(#1,R) +arrow(){} +formula(L,R,"1,2-Addukt",HR,24) +{ bond(-30,=;30) + branch{ bond(150); + bond(30) atom("O",L,R) atom("H",L); + } + bond(-30) atom("R") +} +setcontext(#2,R) +arrow(){} +formula(L,R,"1,4-Addukt",HR,24) +{ atom("R") bond(-90) + bond(-30;30) + branch { bond(90,=C) atom("O");} bond(-30) +} +\end{chemistry} +\caption{Unabh"angig vom Superkontext k"onnen Verzweigungen auf die +einzelnen Teilformeln ausgerichtet werden, wenn deren Kontexte einzeln +gespeichert werden.\label{fig:multid}} +\end{schema} + +Das Speichern der Kontexte einzelner Formeln eines \verb+multiline+"=Zusammenhanges +ist von allgemeiner Bedeutung, wenn zwar \verb+multiline+ zum Ausrichten der +Formelbeschriftungen benutzt werden soll, aber dennoch die Formeln Verzweigungspunkte +darstellen. Hierzu folgt ein weiteres Beispiel (Schema~\ref{fig:multie}): +\begin{prog} +\begin{chemistry}[multli5] +multiline(1) +{ formula(L,R,"Zimts""aure") + { ring(){5: bond(r;r/,=;r) atom("COOH",L); } } + savecontext(#1) + + arrow(){} + formula(L,R,"p-Cumars""aure") + { ring(){5: bond(r;r/,=;r) atom("COOH",L); + 2: bond(r) atom("HO",R); } + } + savecontext(#2) + + arrow(){} + formula(L,R,"Kaffees""aure") + { ring(){5: bond(r;r/,=;r) atom("COOH",L); + 2: bond(r) atom("HO",R); + 1: bond(r) atom("HO",R); } + } +;} +setcontext(#1,B) arrow(-90){} +formula(T,B,"Cumarin",V,24) +{ ring(,,H5=) + { vertex(,1,1){}; + 3: atom("O"); + 4: bond(r,=C) atom("O"); } +} +setcontext(#2,TR) arrow(45){} +setcontext(#2,BR) arrow(-45){} +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[multli5] +multiline(1) +{ formula(L,R,"Zimts""aure") + { ring(){5: bond(r;r/,=;r) atom("COOH",L); } } + savecontext(#1) + + arrow(){} + formula(L,R,"p-Cumars""aure") + { ring(){5: bond(r;r/,=;r) atom("COOH",L); + 2: bond(r) atom("HO",R); } + } + savecontext(#2) + + arrow(){} + formula(L,R,"Kaffees""aure") + { ring(){5: bond(r;r/,=;r) atom("COOH",L); + 2: bond(r) atom("HO",R); + 1: bond(r) atom("HO",R); } + } +;} +setcontext(#1,B) arrow(-90){} +formula(T,B,"Cumarin",V,24) +{ ring(,,H5=) + { vertex(,1,1){}; + 3: atom("O"); + 4: bond(r,=C) atom("O"); } +} +setcontext(#2,TR) arrow(45){} +setcontext(#2,BR) arrow(-45){} +\end{chemistry} +\caption{Mit \texttt{multiline} angeordnete Formelbeschriftungen und +Verzweigungen, erm"oglicht durch individuelle Kontexte.\label{fig:multie}} +\end{fullpage} +\end{schema} + +F"ur jede Formel, die als Verzweigungspunkt dient, wird ein Individualkontext +gespeichert. Mit \verb+multiline+ erzeugte Formelbeschriftungen gehen dabei +in den Kontext mit ein, soda"s Sie bei nach unten f"uhrenden +Pfeilen wie gezeigt den korrekten Anschlu"spunkt erhalten. + +Da der \verb+multiline+"=Block als Ganzes betrachtet wird, ergeben sich +Positionierungsprobleme, wenn au"serhalb des Block eine Formel ohne Beschriftung folgen +soll. Deren Mittellinie l"age mittig zum gesamten vorangegangegen Block samt Beschriftung: +\begin{fullpage}\begin{minipage}{.55\fullwidth} +\begin{chemistry} +multiline(1) +{ formula(L,R,"Kaffees""aure") + { ring(){5: bond(r;r/,=;r) atom("COOH",L); + 2: bond(r) atom("HO",R); + 1: bond(r) atom("HO",R); } + } + arrow(,12){} +;} +formula(L,R) +{ ring(,,H5=) + { vertex(,1,1){ 4: bond(r) atom("HO",R); + 5: bond(r) atom("HO",R); }; + 3: atom("O"); + 4: bond(r,=C) atom("O"); } +} +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{.45\fullwidth} +\begin{prog} +multiline(1) +{ formula(L,R,"Kaffees""aure") + { ring(){5: bond(r;r/,=;r) atom("COOH",L); + 2: bond(r) atom("HO",R); + 1: bond(r) atom("HO",R); } + } + arrow(,12){} + ;} + formula(L,R) +{ ring(,,H5=) + { vertex(,1,1){ 4: bond(r) atom("HO",R); + 5: bond(r) atom("HO",R); }; + 3: atom("O"); + 4: bond(r,=C) atom("O"); } +} +\end{prog} +\end{minipage}\end{fullpage} + +Die L"osung besteht wiederum darin, den Kontext der letzten Formel zu speichern +und nach Abschlu"s des \verb+multiline+"=Blockes zu setzen: +\begin{fullpage}\begin{minipage}{.55\fullwidth} +\begin{chemistry} +multiline(1) +{ formula(L,R,"Kaffees""aure") + { ring(){5: bond(r;r/,=;r) atom("COOH",L); + 2: bond(r) atom("HO",R); + 1: bond(r) atom("HO",R); } + } + savecontext(#1) +;} +setcontext(#1,R) +arrow(,12){} +formula(L,R) +{ ring(,,H5=) + { vertex(,1,1){ 4: bond(r) atom("HO",R); + 5: bond(r) atom("HO",R); }; + 3: atom("O"); + 4: bond(r,=C) atom("O"); } +} +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{.45\fullwidth} +\begin{prog} +multiline(1) +{ formula(L,R,"Kaffees""aure") + { ring(){5: bond(r;r/,=;r) atom("COOH",L); + 2: bond(r) atom("HO",R); + 1: bond(r) atom("HO",R); } + } + savecontext(#1) + ;} + setcontext(#1,R) +arrow(,12){} +formula(L,R) +{ ring(,,H5=) + { vertex(,1,1){ 4: bond(r) atom("HO",R); + 5: bond(r) atom("HO",R); }; + 3: atom("O"); + 4: bond(r,=C) atom("O"); } +} +\end{prog} +\end{minipage}\end{fullpage} + + + +\subsection{Zusammenf"uhrung mehrerer Zweige} +Reaktionsketten k"onnen in mehrere Teilzweige aufgespalten werden, aber auch das +Gegenteil, die Zusammenf"uhrung mehrerer Zweige zu einem einzigen, etwa im +Zuge einer konvergenten Synthese, ist oft erforderlich. Je nachdem, ob die +"Aste horizontal oder vertikal zusammenlaufen sollen, k"onnen Sie zwischen den +Befehlen \verb+joinh+ und \verb+joinv+ w"ahlen. + +Als Beispiel f"ur ein horizontal ausgerichtetes Schema dient die Synthese +eines Kronenethers. +\begin{prog} +\begin{chemistry}[joinh1] +joinh(2,L) +{ % line1 + formula(L,R,"Bis-chlorethylether") + { atom("Cl") bond(45; 0; -45) + atom("O") bond(45; 0; -45) atom("Cl") + } + arrow(){} + formula(L,R) + { ring() + { 5: bond(r) atom("OH",L); + 4: bond(30) atom("O") bond(90; 30; -30) + atom("O") + bond(30; -30; -90) atom("O") + bond(-30) + ring(,2){ 1: bond(r) atom("HO",R); }; } + }; + + % line 2 + formula(L,R,"2,6-Bishydroxymethyl-pyridin") + { ring() + { 0: atom("N"); + 1: bond(r; r+) atom("O",C,L) atom("H",R); + 5: bond(r; r-) atom("O",C,R) atom("H",L); } + } + arrow(){} + formula(L,R) + { ring() + { 0: atom("N"); + 1: bond(r; r+) atom("Br"); + 5: bond(r; r-) atom("Br"); } + }; +} + +arrow(){} + +formula(L,R,"Dibenzopyridino[18]krone-6",HR,24) +{ ring() + { 5: bond(-30) atom("O") + bond(-90; -30; 30) atom("O") + bond(-30; 30; 90) atom("O") bond(30); + 4: bond(30) atom("O") bond(90; 30) + ring(,1) + { 5: bond(-30; -90) atom("O") bond(-30) + ring(,2) {}; + 0: atom("N"); + }; + } +} +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[joinh1] +joinh(2,L) +{ % line1 + formula(L,R,"Bis-chlorethylether") + { atom("Cl") bond(45; 0; -45) + atom("O") bond(45; 0; -45) atom("Cl") + } + arrow(){} + formula(L,R) + { ring() + { 5: bond(r) atom("OH",L); + 4: bond(30) atom("O") bond(90; 30; -30) + atom("O") + bond(30; -30; -90) atom("O") + bond(-30) + ring(,2) + { 1: bond(r) atom("HO",R); }; + } + }; + + % line 2 + formula(L,R,"2,6-Bishydroxymethyl-pyridin") + { ring() + { 0: atom("N"); + 1: bond(r; r+) atom("O",C,L) atom("H",R); + 5: bond(r; r-) atom("O",C,R) atom("H",L); + } + } + arrow(){} + formula(L,R) + { ring() + { 0: atom("N"); + 1: bond(r; r+) atom("Br"); + 5: bond(r; r-) atom("Br"); + } + }; +} + +arrow(){} + +formula(L,R,"Dibenzopyridino[18]krone-6",HR,24) +{ ring() + { 5: bond(-30) atom("O") + bond(-90; -30; 30) atom("O") + bond(-30; 30; 90) atom("O") bond(30); + 4: bond(30) atom("O") bond(90; 30) + ring(,1) + { 5: bond(-30; -90) atom("O") bond(-30) + ring(,2) {}; + 0: atom("N"); + }; + } +} +\end{chemistry} +\caption{Die Synthese eines Kronenethers als Beispiel f"ur die Zusammenf"uhrung +zweier horizontaler Ketten mit \texttt{joinh}.\label{fig:joinha}} +\end{fullpage} +\end{schema} + +Auch mehrfache horizontale Zusammenf"uhrungen sind m"oglich, wenn Sie +in einen oder mehrere der Zweige weitere \verb+joinh+"=Befehle schreiben +(Schemata~\ref{fig:joinhh}): +\begin{prog} +\begin{chemistry}[joinhh] +joinh(2,R) +{ joinh(2,R) + { formula(L,R,"Anilin") + { ring(){ 4: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; + formula(L,R,"Salpetrige S""aure") + { atom("HNO$_2$") } + ; + } + arrow(){} + formula(L,R,"Diazoniumion") + { ring(){ 4: bond(r) atom("N",C,R) atom("$_2^+$",L);} } + ; + formula(L,R,"Anilin") + { ring(){ 5: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; +} +arrow(){} +formula(L,R,"p-Amino-diazobenzen",HR,24) +{ ring(){ 4: bond(r) atom("N=N",L,R) bond(r/) + ring(,0,,,,r) + { 3: bond(r) atom("N",C,R) atom("H$_2$",L);}; + } +} +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[joinhh] +joinh(2,R) +{ joinh(2,R) + { formula(L,R,"Anilin") + { ring(){ 4: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; + formula(L,R,"Salpetrige S""aure") + { atom("HNO$_2$") } + ; + } + arrow(){} + formula(L,R,"Diazoniumion") + { ring(){ 4: bond(r) atom("N",C,R) atom("$_2^+$",L);} } + ; + formula(L,R,"Anilin") + { ring(){ 5: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; +} +arrow(){} +formula(L,R,"p-Amino-diazobenzen",HR,24) +{ ring(){ 4: bond(r) atom("N=N",L,R) bond(r/) + ring(,0,,,,r) + { 3: bond(r) atom("N",C,R) atom("H$_2$",L);}; + } +} +\end{chemistry} +\caption{Homogene geschachtelte Zusammenf"uhrungen mehrerer Reaktionszweige.\label{fig:joinhh}} +\end{fullpage} +\end{schema} + + +Analog k"onnen Sie auch vertikale Schemata zusammenf"uhren. Das Schema~\ref{fig:joinva} +zeigt dies mit zwei ineinandergeschachtelten \verb+joinv+"=Einheiten: +\begin{prog} +\begin{chemistry}[joinv1] +set("rArrowExtend",18) +joinv(2,B) +{ joinv(2,B) + { formula(T,B) + { bond(30,=; -30; 30) + branch { bond(150); bond(30) atom("OH",L); } bond(-30) + } + arrow(-90){ text(T,L){formula(C,C){atom("HBr")}}} + formula(T,B) + { atom("Br") bond(30; -30; 30,=) + branch { bond(90); } bond(-30) + }; + + formula(T,B,"Tosylchlorid",V,24) + { ring(){ 2: bond(r); 5: bond(r) atom("SO$_2$Cl",L); } + } + arrow(-90) + { text(T,L){formula(C,C){atom("NaOH")}} + text(B,L){formula(C,C){atom("Zn")}} + } + formula(T,B) + { ring(){ 2: bond(r); 5: bond(r) atom("SO$_2$Na",L); } + }; + } + arrow(-90){} % 80% + + formula(T,B) + { ring(){ 2: bond(r); + 5: bond(r) atom("SO$_2$",L,R) bond(30; -30; 30,=) + branch{bond(90);} bond(-30); } + }; + + formula(T,B,"3-Methylbutens""aure",V,24) + { bond(30) branch{ bond(90); } bond(-30,=; 30) atom("COOH",L) + } + arrow(-90){ text(T,L){formula(C,C){atom("CH$_3$OH")}}} + formula(T,B) + { bond(30) branch{ bond(90); } bond(-30,=; 30) atom("CO$_2$CH$_3$",L) + }; +} + +arrow(-90){ text(T,L){formula(C,C){atom("NaOCH$_3$")}}} + +formula(T,B) +{ ring() + { 3: bond(r); + 0: bond(r) atom("S") + branch { bond(180,=C) atom("O"); + bond(0,=C) atom("O"); } + bond(-90) + saveXY(#1) + bond(-150) bond(150,=) + branch { bond(-150); bond(90); } + restoreXY(#1) + bond(-30) branch { bond(-150); + bond(-30); } + bond(30) + branch{ bond(90,s,S) atom("$\ominus$"); } + bond(-30) atom("CO$_2$CH$_3$",L); + } +} +bracket() + +arrow(-90,10){} +arrow(-90,10){ text(T,L){formula(C,C){atom("KOH")}}} + +formula(T,B,"\textit{trans}-Chrysanthemums""aure",V,24) +{ ring(,,H,,3,90) + { 1: bond(r,<.) atom("COOH",L); + 2: bond(150,<<) bond(-150,=) branch{ bond(-90); bond(150); }; + 0: bond(t); + 0: bond(b); + } +} +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{chemistry}[joinv1] +set("rArrowExtend",18) +joinv(2,B) +{ joinv(2,B) + { formula(T,B) + { bond(30,=; -30; 30) + branch { bond(150); bond(30) atom("OH",L); } bond(-30) + } + arrow(-90){ text(T,L){formula(C,C){atom("HBr")}}} + formula(T,B) + { atom("Br") bond(30; -30; 30,=) + branch { bond(90); } bond(-30) + }; + + formula(T,B,"Tosylchlorid",V,24) + { ring(){ 2: bond(r); 5: bond(r) atom("SO$_2$Cl",L); } + } + arrow(-90) + { text(T,L){formula(C,C){atom("NaOH")}} + text(B,L){formula(C,C){atom("Zn")}} + } + formula(T,B) + { ring(){ 2: bond(r); 5: bond(r) atom("SO$_2$Na",L); } + }; + } + arrow(-90){} % 80% + + formula(T,B) + { ring(){ 2: bond(r); + 5: bond(r) atom("SO$_2$",L,R) bond(30; -30; 30,=) + branch{bond(90);} bond(-30); } + }; + + formula(T,B,"3-Methylbutens""aure",V,24) + { bond(30) branch{ bond(90); } bond(-30,=; 30) atom("COOH",L) + } + arrow(-90){ text(T,L){formula(C,C){atom("CH$_3$OH")}}} + formula(T,B) + { bond(30) branch{ bond(90); } bond(-30,=; 30) atom("CO$_2$CH$_3$",L) + }; +} + +arrow(-90){ text(T,L){formula(C,C){atom("NaOCH$_3$")}}} + +formula(T,B) +{ ring() + { 3: bond(r); + 0: bond(r) atom("S") + branch { bond(180,=C) atom("O"); + bond(0,=C) atom("O"); } + bond(-90) + saveXY(#1) + bond(-150) bond(150,=) + branch { bond(-150); bond(90); } + restoreXY(#1) + bond(-30) branch { bond(-150); + bond(-30); } + bond(30) + branch{ bond(90,s,S) atom("$\ominus$"); } + bond(-30) atom("CO$_2$CH$_3$",L); + } +} +bracket() + +arrow(-90,10){} +arrow(-90,10){ text(T,L){formula(C,C){atom("KOH")}}} + +formula(T,B,"\textit{trans}-Chrysanthemums""aure",V,24) +{ ring(,,H,,3,90) + { 1: bond(r,<.) atom("COOH",L); + 2: bond(150,<<) bond(-150,=) branch{ bond(-90); bond(150); }; + 0: bond(t); + 0: bond(b); + } +} +\end{chemistry} +\caption{Synthese der Chrysanthemums"aure, gesetzt mit \texttt{joinv}. +\label{fig:joinva}} +\end{schema} + +Bei Bedarf k"onnen Sie auch mehrfach geschachtelte gemischte Zusammenf"uhrungen +formulieren, zum Beispiel als horizontales Schema, das ein vertikales Teilschema +enth"alt (Schema~\ref{fig:joinhva}): +\begin{prog} +joinh(2,R) +{ joinv(2,B) + { formula(T,B,"Anilin",V,24) + { ring(){ 4: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; + formula(T,B,"Salpetrige S""aure",V,24) + { atom("HNO$_2$") } + ; + } + arrow(-90,12,-){} nospace arrow(){} + formula(L,R,"Diazoniumion") + { ring(){ 4: bond(r) atom("N",C,R) atom("$_2^+$",L);} } + ; + formula(L,R) + { ring(){ 5: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; +} +arrow(){} +formula(L,R,"p-Amino-diazobenzen",HR,24) +{ ring(){ 4: bond(r) atom("N=N",L,R) bond(r/) + ring(,0,,,,r) + { 3: bond(r) atom("N",C,R) atom("H$_2$",L);}; + } +} +\end{prog} + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[joinhv] +joinh(2,R) +{ joinv(2,B) + { formula(T,B,"Anilin",V,24) + { ring(){ 4: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; + formula(T,B,"Salpetrige S""aure",V,24) + { atom("HNO$_2$") } + ; + } + arrow(-90,12,-){} nospace arrow(){} + formula(L,R,"Diazoniumion") + { ring(){ 4: bond(r) atom("N",C,R) atom("$_2^+$",L);} } + ; + formula(L,R) + { ring(){ 5: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; +} +arrow(){} +formula(L,R,"p-Amino-diazobenzen",HR,24) +{ ring(){ 4: bond(r) atom("N=N",L,R) bond(r/) + ring(,0,,,,r) + { 3: bond(r) atom("N",C,R) atom("H$_2$",L);}; + } +} +\end{chemistry} +\caption{Synthese einer Diazoverbindung. Horizontale und vertikale Zusammenf"ugung +gemischt.\label{fig:joinhva}} +\end{fullpage} +\end{schema} + +Das Pendant mit vertauschten Rollen ist ein vertikales Schema mit horizontalem Anteil +(Schema~\ref{fig:joinvha}): +\begin{prog} +\begin{chemistry}[joinvh] +joinv(2,T) +{ joinh(2,L) + { formula(L,R,"Anilin") + { ring(){ 4: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; + formula(L,R,"Salpetrige S""aure") + { atom("HNO$_2$") } + ; + } + arrow(,12,-){} nospace arrow(-90){} + formula(T,B,"Diazoniumion",V,24) + { ring(){ 4: bond(r) atom("N",C,R) atom("$_2^+$",L);} } + ; + formula(T,B,"Anilin",V,24) + { ring(){ 5: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; +} +arrow(-90){} +formula(T,B,"p-Amino-diazobenzen",V,24) +{ ring(){ 4: bond(r) atom("N=N",L,R) bond(r/) + ring(,0,,,,r) + { 3: bond(r) atom("N",C,R) atom("H$_2$",L);}; + } +} +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{chemistry}[joinvh] +joinv(2,T) +{ joinh(2,L) + { formula(L,R,"Anilin") + { ring(){ 4: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; + formula(L,R,"Salpetrige S""aure") + { atom("HNO$_2$") } + ; + } + arrow(,12,-){} nospace arrow(-90){} + formula(T,B,"Diazoniumion",V,24) + { ring(){ 4: bond(r) atom("N",C,R) atom("$_2^+$",L);} } + ; + formula(T,B,"Anilin",V,24) + { ring(){ 5: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; +} +arrow(-90){} +formula(T,B,"p-Amino-diazobenzen",V,24) +{ ring(){ 4: bond(r) atom("N=N",L,R) bond(r/) + ring(,0,,,,r) + { 3: bond(r) atom("N",C,R) atom("H$_2$",L);}; + } +} +\end{chemistry} +\caption{Gemischte \texttt{joinv}/\texttt{joinh}-Befehle.\label{fig:joinvha}} +\end{schema} + + +\subsection{Mischung der Grundelemente} +Es ist m"oglich, die bislang vorgestellten M"oglichkeiten zum Satz komplexer Formeleinheiten +(mehrzeilige Bl"ocke und Zusammenf"uhrungen) miteinander zu mischen. Die homogene +Mischung der Zusammenf"uhrung wurde bereits vorgestellt, hier soll gezeigt werden, wie +eine Zusammenf"uhrung zu Beginn eines einzeiligen \verb+multiline+"=Rumpfes +eingebettet wird (Schema~\ref{fig:joinhml}): +\begin{prog} +\begin{chemistry}[joinhml] +multiline(1) +{ joinh(2,L) + { formula(L,R,"Anilin") + { ring(){ 4: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; + formula(L,R,"Salpetrige S""aure") + { atom("HNO$_2$") } + ; + } + arrow(){} + formula(L,R,"Diazoniumion") + { ring(){ 4: bond(r) atom("N",C,R) atom("$_2^+$",L);} } + + arrow() + { text(T,L){formula(L,R) + { ring(){ 5: bond(r) atom("N",C,R) atom("H$_2$",L);} } } } + + formula(L,R,"\shortstack{p-Amino-\\ diazobenzen}") + { ring(){ 4: bond(r) atom("N=N",L,R) bond(r/) + ring(,0,,,,r) + { 3: bond(r) atom("N",C,R) atom("H$_2$",L);}; + } + } +; +} +\end{chemistry} +\end{prog} +Weitere Zeilen k"onnen bei Bedarf der \verb+multiline+"=Umgebung hinzugef"ugt werden. + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[joinhml] +multiline(1) +{ joinh(2,L) + { formula(L,R,"Anilin") + { ring(){ 4: bond(r) atom("N",C,R) atom("H$_2$",L);} } + ; + formula(L,R,"Salpetrige S""aure") + { atom("HNO$_2$") } + ; + } + arrow(){} + formula(L,R,"Diazoniumion") + { ring(){ 4: bond(r) atom("N",C,R) atom("$_2^+$",L);} } + + arrow() + { text(T,L){formula(L,R) + { ring(){ 5: bond(r) atom("N",C,R) atom("H$_2$",L);} } } } + + formula(L,R,"\shortstack{p-Amino-\\ diazobenzen}") + { ring(){ 4: bond(r) atom("N=N",L,R) bond(r/) + ring(,0,,,,r) + { 3: bond(r) atom("N",C,R) atom("H$_2$",L);}; + } + } +; +} +\end{chemistry} +\caption{Zusammenf"uhrung horizontaler Reaktionsketten und \texttt{multiline} gemischt. +\label{fig:joinhml}} +\end{fullpage} +\end{schema} + +% +% +\section{Zyklohexan und Saccharide}\label{sec:zucker} +\index{Ringe}\index{Zucker}\index{Saccharide}\index{Kohlenhydrate} +In der Literatur sind verschiedene Darstellungen von Sacchariden "ublich. +Textformeln +%IK 19.1.2000 begin +in der Darstellung nach \textsc{Fischer} +%IK 19.1.2000 end +k"onnen mit \verb+atom+ gesetzt werden, die Verzweigungen nach +links und rechts sind mit \verb+branch+ nachzubilden: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"D-Arabinose",HR,24) + { branch { atom("C",C,R) atom("HO",L); } bond(-90) + branch { bond(180) atom("HO",R); bond(0) atom("H",L); } + atom("C",C,C) bond(-90) + branch { bond(180) atom("H",R); bond(0) atom("OH",L); } + atom("C",C,C) bond(-90) + branch { bond(180) atom("H",R); bond(0) atom("OH",L); } + atom("C",C,C) bond(-90) + atom("C",C,R) atom("H$_2$OH",L) + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"D-Arabinose",HR,24) + { branch { atom("C",C,R) atom("HO",L); } bond(-90) + branch { bond(180) atom("HO",R); bond(0) atom("H",L); } + atom("C",C,C) bond(-90) + branch { bond(180) atom("H",R); bond(0) atom("OH",L); } + atom("C",C,C) bond(-90) + branch { bond(180) atom("H",R); bond(0) atom("OH",L); } + atom("C",C,C) bond(-90) + atom("C",C,R) atom("H$_2$OH",L) + } +\end{prog} +\end{minipage} +\end{fullpage} +Bei h"aufigem Einsatz solcher Formeln ist ein Makro empfehlenswert, zum Beispiel: +\begin{prog} +\begin{chemspecial} +define(`TOP_', `branch { atom("C",C,R) atom("$1",L); } bond(-90)') +define(`MID_', `branch { bond(180) atom("$1",R); + bond(0) atom("$2",L); } + atom("C",C,C) bond(-90) ') +define(`BOTTOM_', `atom("C",C,R) atom("$1",L); }') +\end{chemspecial} +\begin{chemistry} + formula(L,R,"D-Arabinose",HR,24) + { TOP_(`HO') + MID_(`HO', `H') + MID_(`H', `OH') + MID_(`H', `OH') + BOTTOM(`H$_2$OH') + } +\end{chemistry} +\end{prog} + +%IK 19.1.2000 begin +Eine schematische r"aumliche Darstellung (Formel nach \textsc{Hayworth}) \index{Hayworth-Wiedergabe} +\index{Furanosen}\index{F""unfringe} +von Furanosen kann mit dem Ringtyp \verb+furanose+ erreicht werden, eventuell mit Angabe einer +Bindungsliste zur Verst"arkung der perspektivischen Bindungen: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"$\beta$-D-Xylose",HR,24) + { ring("furanose",0,,L) + { 0: atom("O"); + 1: bond(90) atom("O",C,R) atom("H",L); + 2: bond(-90) atom("O",C,R) atom("H",L); + 3: bond(90) atom("O",C,R) atom("H",L); + 4: bond(90;180) atom("O",C,L) atom("H",R); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"$\beta$-D-Xylose",HR,24) + { ring("furanose",0,,L) + { 0: atom("O"); + 1: bond(90) atom("O",C,R) atom("H",L); + 2: bond(-90) atom("O",C,R) atom("H",L); + 3: bond(90) atom("O",C,R) atom("H",L); + 4: bond(90;180) atom("O",C,L) atom("H",R); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"$\beta$-D-Xylose",HR,24) + { ring("furanose",0,1<<2b3>>,L) + { 0: atom("O"); + 1: bond(90) atom("O",C,R) atom("H",L); + 2: bond(-90) atom("O",C,R) atom("H",L); + 3: bond(90) atom("O",C,R) atom("H",L); + 4: bond(90;180) atom("O",C,L) atom("H",R); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"$\beta$-D-Xylose",HR,24) + { ring("furanose",0,1<<2b3>>,L) + { 0: atom("O"); + 1: bond(90) atom("O",C,R) atom("H",L); + 2: bond(-90) atom("O",C,R) atom("H",L); + 3: bond(90) atom("O",C,R) atom("H",L); + 4: bond(90;180) atom("O",C,L) atom("H",R); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +Innerhalb des Ringes kann die Darstellung von \textit{vic-}Hydroxylgruppen in +\textit{cis}-Stellung aus Platzgr"unden problematisch sein. Sie k"onnen jedoch das +Wasserstoffsymbol mit \TeX-Befehlen n"aher an das Sauerstoffsymbol r"ucken. Damit Teile +des "`O"' nicht "uberdeckt werden, mu"s beim Setzen des "`H"' das L"oschen des +Hintergrundes abgeschaltet werden: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"$\beta$-D-Lyxose",HR,24) + { ring("furanose",0,,L) + { 0: atom("O"); + 1: bond(90) atom("O",C,R) atom("H",L); + 2: bond(90) atom("O",C,L) atom("H\kern-.2em",R,,0); + 3: bond(90) atom("O",C,R) atom("\kern-.2emH",L,,0); + 4: bond(90;180) atom("O",C,L) atom("H",R); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"$\beta$-D-Lyxose",HR,24) + { ring("furanose",0,,L) + { 0: atom("O"); + 1: bond(90) atom("O",C,R) atom("H",L); + 2: bond(90) atom("O",C,L) atom("H\kern-.2em",R,,0); + 3: bond(90) atom("O",C,R) atom("\kern-.2emH",L,,0); + 4: bond(90;180) atom("O",C,L) atom("H",R); + } + } +\end{prog} +\end{minipage}\end{fullpage} + + +Furanoseringe k"onnen wie normale Ringe kombiniert werden, um Oligosaccharide aufzubauen. +Im folgenden Beispiel wird der Bindungstyp \verb+~+ verwendet, um ein Anomer zu kennzeichnen: +\index{Bindung!anomere}\index{Anomer} +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"D-Xylofuranosyl-(1$\to$4)-$\alpha$-D-arabinose",HR,24) + { ring("furanose",0,1<<2b3>>,L) + { 0: atom("O"); + 1: bond(0,~) atom("O",C,C) bond(0;-90) + ring("furanose",4,1<<2b3>>,L) + { 0: atom("O"); + 1: bond(-90) atom("O",C,R) atom("H",L); + 2: bond(90) atom("O",C,L) atom("H",R); + 3: bond(-90) atom("O",C,R) atom("H",L); + } + ; + 2: bond(-90) atom("O",C,R) atom("H",L); + 3: bond(90) atom("O",C,R) atom("H",L); + 4: bond(90;180) atom("O",C,L) atom("H",R); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C, + "D-Xylofuranosyl-(1$\to$4)-$\alpha$-D-arabinose",HR,24) + { ring("furanose",0,1<<2b3>>,L) + { 0: atom("O"); + 1: bond(0,~) atom("O",C,C) bond(0;-90) + ring("furanose",4,1<<2b3>>,L) + { 0: atom("O"); + 1: bond(-90) atom("O",C,R) atom("H",L); + 2: bond(90) atom("O",C,L) atom("H",R); + 3: bond(-90) atom("O",C,R) atom("H",L); + } + ; + 2: bond(-90) atom("O",C,R) atom("H",L); + 3: bond(90) atom("O",C,R) atom("H",L); + 4: bond(90;180) atom("O",C,L) atom("H",R); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +Auch Pyranosen k"onnen in der \textsc{Hayworth}"=Darstellung wiedergegeben werden. Hierzu ist kein +spezieller Ringtyp erforderlich, es kann ein normaler gro"ser Sechsring verwendet werden, eventuell +mit Angabe einer Bindungsliste zur Erh"ohung des r"aumlichen Eindrucks:\index{Pyranosen} +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} +formula(L,R,"$\alpha$-D-Glucopyranose",HR,24) +{ ring(,,H,L,,0) + { 5: atom("O"); + 0: bond(-90) atom("O",C,R) atom("H",L); + 1: bond(-90) atom("O",C,R) atom("H",L); + 2: bond(90) atom("O",C,R) atom("H",L); + 3: bond(-90) atom("O",C,L) atom("H",R); + 4: bond(90) atom("C",C,R) atom("H$_2$OH",L); + } +} +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(L,R,"$\alpha$-D-Glucopyranose",HR,24) +{ ring(,,H,L,,0) + { 5: atom("O"); + 0: bond(-90) atom("O",C,R) atom("H",L); + 1: bond(-90) atom("O",C,R) atom("H",L); + 2: bond(90) atom("O",C,R) atom("H",L); + 3: bond(-90) atom("O",C,L) atom("H",R); + 4: bond(90) atom("C",C,R) atom("H$_2$OH",L); + } +} +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} +formula(L,R,"$\alpha$-D-Glucopyranose",HR,24) +{ ring(,,H0<<1b2>>,L,,0) + { 5: atom("O"); + 0: bond(-90) atom("O",C,R) atom("H",L); + 1: bond(-90) atom("O",C,R) atom("H",L); + 2: bond(90) atom("O",C,R) atom("H",L); + 3: bond(-90) atom("O",C,L) atom("H",R); + 4: bond(90) atom("C",C,R) atom("H$_2$OH",L); + } +} +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(L,R,"$\alpha$-D-Glucopyranose",HR,24) +{ ring(,,H0<<1b2>>,L,,0) + { 5: atom("O"); + 0: bond(-90) atom("O",C,R) atom("H",L); + 1: bond(-90) atom("O",C,R) atom("H",L); + 2: bond(90) atom("O",C,R) atom("H",L); + 3: bond(-90) atom("O",C,L) atom("H",R); + 4: bond(90) atom("C",C,R) atom("H$_2$OH",L); + } +} +\end{prog} +\end{minipage}\end{fullpage} +%IK 19.1.2000 end + +%IK 24.1.2000 begin +Mit Hilfe von wilden Linien k"onnen Derivate der Saccaride gesetzt werden, wie die +1,2-3,4-Di-O-\textit{sec}-butyliden-$\beta$-D-\textit{arabino}-pentopyranose zeigt: + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} +formula(L,R) +{ ring(,,H0t1t2t,L,,0) + { 5: atom("O"); + 1: bond(90) atom("O") saveXY(#1); + 0: bond(90) atom("O") bond(20,,L) + branch{bond(-30); bond(90);} bond(#1); + 2: bond(-90) atom("O") saveXY(#2); + 3: bond(-90) atom("O") bond(-120,,L) + branch{bond(150); bond(-90);} bond(#2); + } +} +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(L,R) +{ ring(,,H0t1t2t,L,,0) + { 5: atom("O"); + 1: bond(90) atom("O") saveXY(#1); + 0: bond(90) atom("O") bond(20,,L) + branch{bond(-30); bond(90);} bond(#1); + 2: bond(-90) atom("O") saveXY(#2); + 3: bond(-90) atom("O") bond(-120,,L) + branch{bond(150); bond(-90);} bond(#2); + } +} +\end{prog} +\end{minipage}\end{fullpage} +%IK 24.1.2000 end + +F"ur die genauere Darstellung der sterischen Verh"altnisse der Pyranosen kann der +Ringtyp \verb+chair+ genutzt werden, der einen Zyklohexanring in +Stereodarstellung ("`Sesselform"') zeigt. +Hilfreich sind hierbei die symbolischen Winkelangaben \verb+t+ und \verb+b+ +f"ur axiale und "aquatoriale Substituenten. Aus Platzgr"unden mu"s die +Hydroxylgruppe an Position 5 um 20\textdegree{} aus ihrer normalen \verb+t+-Position +gedreht werden: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring("chair",,,L,-1) + { 0: bond(b) atom("O",C,L) atom("H",R); + 5: bond(20+t) atom("O",C,L) atom("H",R); + 4: bond(b) atom("O",C,R) atom("H",L); + 3: bond(b) atom("O",C,R) atom("H",L); + 2: atom("O"); + 1: bond(t; t-) atom("OH",L); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring("chair",,,L,-1) + { 0: bond(b) atom("O",C,L) atom("H",R); + 5: bond(20+t) atom("O",C,L) atom("H",R); + 4: bond(b) atom("O",C,R) atom("H",L); + 3: bond(b) atom("O",C,R) atom("H",L); + 2: atom("O"); + 1: bond(t; t-) atom("OH",L); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring("chair",,,L) + { 0: bond(b) atom("HO",R); + 5: bond(t) atom("HO",R); + 4: bond(b) atom("O",C,L) atom("H",R); + 3: bond(b) atom("O",C,R) atom("H",L); + 2: atom("O"); + 1: bond(t; t-) atom("OH",L); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring("chair",,,L) + { 0: bond(b) atom("HO",R); + 5: bond(t) atom("HO",R); + 4: bond(b) atom("O",C,L) atom("H",R); + 3: bond(b) atom("O",C,R) atom("H",L); + 2: atom("O"); + 1: bond(t; t-) atom("OH",L); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +Das Zyklohexanger"ust wurde so konstruiert, da"s die 1$\to$6-glykosidische +Bindung von Di- und Polysacchariden mit mit einem \verb+bond+"=Befehl +doppelt-normaler L"ange (\verb+NN+) oder --~mit Ethersauerstoff~-- +zwei aufeinanderfolgenden Bindungen normaler L"ange erzeugt werden kann. +Der zweite Ring liegt dann auf der gleichen H"ohe wie der erste, +soda"s Oligosaccharide horizontal verlaufen: +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring("chair",,,L) + { 2: atom("O"); + 3: bond(t,,L) atom("O") bond(t,,L) + ring("chair",,,L){ 2: atom("O"); }; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring("chair",,,L) + { 2: atom("O"); + 3: bond(t,,L) atom("O") bond(t,,L) + ring("chair",,,L){ 2: atom("O"); }; + } + } +\end{prog} +\end{minipage}\end{fullpage} + +Durch die Symmetrie des \verb+chair+"=Ger"ustes k"onnen mehrere Ringe aneinander +gesetzt werden, um zum Beispiel ein Steroidger"ust r"aumlich zu +veranschaulichen. F"ur den f"unfgliedrigen D-Ring +m"ussen Sie eine "`wilde"' Verbindungslinie ziehen: +\index{Steroide}\index{Zyklopentan}\index{Stereodarstellung!Zyklopentan} +\index{Zyklopentan!Stereodarstellung} +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"3-$\alpha$-Hydroxysteran",HR,24) + { ring("chair",,,L,-1) + { 0: bond(b) + atom("O",C,L) atom("H",R); + vertex("chair",3,0,3-4-5-,-1) + { vertex("chair",2,5,3-4-5-,-1) + { 3: bond(b,,L) saveXY(#1); + 4: bond(t,,L; -t|,,L; #1);}; + }; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"3-$\alpha$-Hydroxysteran",HR,24) + { ring("chair",,,L,-1) + { 0: bond(b) + atom("O",C,L) atom("H",R); + vertex("chair",3,0,3-4-5-,-1) + { vertex("chair",2,5,3-4-5-,-1) + { 3: bond(b,,L) saveXY(#1); + 4: bond(t,,L; -t|,,L; #1); + }; + }; + } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"3-$\beta$-Hydroxysteran",HR,24) + { ring("chair",,,L,-1) + { 0: bond(t) + atom("O",C,L) atom("H",R); + vertex("chair",3,0,3-4-5-,-1) + { vertex("chair",2,5,3-4-5-,-1) + { 3: bond(b,,L) saveXY(#1); + 4: bond(t,,L; -t|,,L; #1);}; + }; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"3-$\beta$-Hydroxysteran",HR,24) + { ring("chair",,,L,-1) + { 0: bond(t) + atom("O",C,L) atom("H",R); + vertex("chair",3,0,3-4-5-,-1) + { vertex("chair",2,5,3-4-5-,-1) + { 3: bond(b,,L) saveXY(#1); + 4: bond(t,,L; -t|,,L; #1); + }; + }; + } + } +\end{prog} +\end{minipage}\end{fullpage} + + +Im Falle des Valerans ergibt sich durch das Verschmelzen zweier Ringkanten mit normalerweise +unterschiedlicher L"ange eine kleine Unsch"onheit, da der eine Ring entsprechend +vergr"o"sert werden mu"s, um die Ringkanten anzugleichen:\index{Valeran} +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,4,H){} + ring(,2,H){ 1: bond(t,o); + 2: bond(b,o); + 5: bond(r,t) branch { bond(r+); bond(r-); }; + } + } + formula(L,R,"Valeran",HR,24) + { ring("chair",,,,-1) + { 3: bond(b); + vertex("chair",3,0,5p) + { 4: bond(0) branch{bond(0++); bond(0+-);}; + }; + 4: bond(-90); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,4,H){} + ring(,2,H){ 1: bond(t,o); + 2: bond(b,o); + 5: bond(r,t) branch { bond(r+); bond(r-); }; } + } + + formula(L,R,"Valeran",HR,24) + { ring("chair",,,,-1) + { 3: bond(b); + vertex("chair",3,0,5p) + { 4: bond(0) branch{bond(0++); bond(0+-);}; }; + 4: bond(-90); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Sie k"onnen das Formelbild durch manuelle Bearbeitung etwas verbessern: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Valeran",HR,24) + { ring("chair",,,,-1) + { 3: bond(b); + 4: saveXY(#1); + 3: bond(t;30;-120) + saveXY(#2) bond(-90,p; #1) + restoreXY(#2) bond(0) branch{bond(0++); bond(0+-);}; + 4: bond(-90); + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Valeran",HR,24) + { ring("chair",,,,-1) + { 3: bond(b); + 4: saveXY(#1); + 3: bond(t; 30; -120) + saveXY(#2) bond(-90,p; #1) + restoreXY(#2) bond(0) branch{bond(0++); bond(0+-);}; + 4: bond(-90); } + } +\end{prog} +\end{minipage} +\end{fullpage} + +Der variable Parameter des Zyklohexanger"ustes erlaubt es, zwischen den +beiden denkbaren Hauptkonformeren auszuw"ahlen. Schema~\ref{fig:conf} kann +damit den Verlauf einer Eliminierungsreaktion erkl"aren: +\begin{prog} +\begin{chemistry}[conf] + formula(L,R,"3-Menthyltosylat",HA,36) + { ring("chair",,,L,-1) + { 0: bond(t) branch{ bond(t-); bond(t+);} ; + 0: bond(b) atom("H"); + 5: bond(130,,L) atom("O",C,R) atom("Tos",L); + 5: bond(b) atom("H"); + 4: bond(t) atom("H",L); + 3: bond(b); } + } + + arrow(,,<=>){} + + formula(L,BR) + { ring("chair",,,L) + { 0: bond(t) branch{ bond(t+); bond(t-);} ; + 0: bond(b) atom("H"); + 2: bond(t) atom("H"); + 3: bond(b); + 5: bond(b) atom("O",C,R) atom("Tos",L); + 5: bond(t) atom("H"); } + } + savecontext(#1) + + arrow(-45,,-|>){} + formula(TL,C,"p-Menth-3-en",HA,54) + { ring(,,H5=){ 0: bond(r) branch { bond(r-); bond(r+); }; + 3: bond(r,<.); } + } + + setcontext(#1,BL) + arrow(-135,,->){ text(T,L){ formula(C,C){atom("E$_2$") } } } + formula(TR,C,"p-Menth-2-en",HA,54) + { ring(,,H4=){ 0: bond(r) branch { bond(r-); bond(r+); }; + 3: bond(r,<.); } + } +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{chemistry}[conf] + formula(L,R,"3-Menthyltosylat",HA,36) + { ring("chair",,,L,-1) + { 0: bond(t) branch{ bond(t-); bond(t+);} ; + 0: bond(b) atom("H"); + 5: bond(130,,L) atom("O",C,R) atom("Tos",L); + 5: bond(b) atom("H"); + 4: bond(t) atom("H",L); + 3: bond(b); + } + } + + arrow(,,<=>){} + + formula(L,BR) + { ring("chair",,,L) + { 0: bond(t) branch{ bond(t+); bond(t-);} ; + 0: bond(b) atom("H"); + 2: bond(t) atom("H"); + 3: bond(b); + 5: bond(b) atom("O",C,R) atom("Tos",L); %// 20-01-2000 IK + 5: bond(t) atom("H"); + } + } + savecontext(#1) + + arrow(-45,,-|>){} + formula(TL,C,"p-Menth-3-en",HA,54) + { ring(,,H5=){ 0: bond(r) branch { bond(r-); bond(r+); }; + 3: bond(r,<.); + } + } + + setcontext(#1,BL) + arrow(-135,,->){ text(T,L){ formula(C,C){atom("E$_2$") } } } + formula(TR,C,"p-Menth-2-en",HA,54) + { ring(,,H4=){ 0: bond(r) branch { bond(r-); bond(r+); }; + 3: bond(r,<.); + } + } +\end{chemistry} +\caption{Das Gleichgewicht zwischen den beiden Hauptkonformeren des +Zyklohexans nutzt die verschiedenen Konformeren des Zyklohexans.\label{fig:conf}} +\end{schema} + + +% +% +\section{"Anderung von Parametern}\label{sec:param} +Als Beispiel soll im Schema~\ref{fig:parama} der Hauptreaktionsweg durch +verst"arkte Linien hervorgehoben werden. Die L"osung besteht darin, den +Programmcode f"ur diesen Weg in ein \verb+save+/\verb+restore+"=Befehlspaar +einzuschachteln und innerhalb dieser Klammer den Parameter \verb+$rLW+ f"ur +die Linienst"arke zu "andern. Der seitlich abzweigende Nebenweg darf nicht +innerhalb dieser Klammerung notiert werden: +\begin{prog} +\begin{chemistry}[param1] + save(#1) + set("rLW", 1.5) + formula(L,BR) + { ring(){ 3: bond(r) atom("O",C,R) atom("H",L); } } + savecontext(#1) + arrow(-45){} + formula(L,R) + { ring(){ 3: bond(r) atom("O",C,R) atom("H",L); + 0: bond(r) atom("N=N",L,R) bond(0) + ring(,3,,,,r){}; } + } + + restore(#1) + + setcontext(#1,BL) + arrow(-135){} + formula(R,R) + { ring(){ 3: bond(r) atom("O",C,R) atom("H",L); + 4: bond(r) atom("N",C,R) atom("=N",L,R) bond(0) + ring(,3,,,,r){}; } + } +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{chemistry}[param1] + save(#1) + set("rLW", 1.5) + formula(L,BR) + { ring(){ 3: bond(r) atom("O",C,R) atom("H",L); + } + } + savecontext(#1) + arrow(-45){} + formula(L,R) + { ring(){ 3: bond(r) atom("O",C,R) atom("H",L); + 0: bond(r) atom("N",C,R) atom("=N",L,R) bond(0) %// 20-01-2000 IK + ring(,3,,,,r){}; + } + } + + restore(#1) + + setcontext(#1,BL) + arrow(-135){} + formula(R,R) + { ring(){ 3: bond(r) atom("O",C,R) atom("H",L); + 4: bond(r) atom("N=N",L,R) bond(0) + ring(,3,,,,r){}; + } + } +\end{chemistry} +\caption{Hauptreaktionen k"onnen durch h"ohere Linienbreite von Nebenwegen +abgehoben werden. Die Linienbreite wird mit \texttt{set} eingestellt. +\label{fig:parama}} +\end{schema} + +Wollen Sie alle Parameter mit einem gleichen Faktor multiplizieren, +k"onnen Sie anstelle mehrerer \verb+set+"=Befehle auch $\to$\verb+scale+ +einsetzen. + + +% +% +\section{Elektronendarstellungen}\label{sec:emove} +%IK 1.2.2000 begin +Ein wesentlicher Bestandteil vor allem mechanistischer Formeldarstellungen ist +die Wiedergabe der Elektronenkonfigurationen und der Verschiebungen von Elektronen. + +\subsection{Elektronenkonfiguration}\index{Elektronen!Konfiguration} +Die Wiedergabe der Elektronenkonfiguration an einem Atom ist zwar nicht unmittelbarer +Bestandteil von OCHEM, sie l"a"st sich jedoch mit dem \LaTeX-Paket \texttt{echem.sty}, +das in der OCHEM-Distribution enthalten ist, erreichen. +Es enth"alt die beiden Makros \verb+\vd{<Atom>}+ und \verb+\vdd{<Atom>}+, um neben +dem genannten Atom ein resp. zwei Elektronen vertikal "ubereinanderzustellen. Die +Elektronen werden durch Punkte symbolisiert. Das Atomsymbol dient nur zur Festlegung +des Raumes, um den die Elektronen herum angeordnet werden sollen, es wird selber nicht +dargestellt und mu"s, wie die Beispiele zeigen, nach dem Makro folgen. Je nach der +Reihenfolge des Atoms und der Makros erhalten Sie die Elektronen vor oder nach dem +Atomsymbol: + +\begin{minipage}{.5\textwidth} +\vd{Li}Li, +Li\vd{Li}, +\vdd{Be}Be, +Be\vdd{Be}, +\vdd{B}B\vd{B} +\end{minipage}\hfil\begin{minipage}{.5\textwidth} +\begin{prog} +\vd{Li}Li, +Li\vd{Li}, +\vdd{Be}Be, +Be\vdd{Be}, +\vdd{B}B\vd{B} +\end{prog} +\end{minipage} + +F"ur eine horizontale Anordnung stehen vier Makros zur Verf"ugung: f"ur Elektronen oberhalb +des Atomsymbols die Makros \verb+\hdu{<Atom>}+ und \verb+\hddu{<Atom>}+, f"ur +Elektronen unterhalb des Atomsymbols die Makros \verb+\hdl{<Atom>}+ und \verb+\hddl{<Atom>}+: + +\begin{minipage}{.5\textwidth} +\hdu{Li}Li, +\hdl{Li}Li, +\hddu{C}\hddl{C}C +\end{minipage}\hfil\begin{minipage}{.5\textwidth} +\begin{prog} +\hdu{Li}Li, +\hdl{Li}Li, +\hddu{C}\hddl{C}C +\end{prog} +\end{minipage} + +F"ur die Einbettung in eine OCHEM-Formel mu"s das Paket in einer \verb+package+"=Anweisung +innerhalb einer \verb+chemspecial+"=Umgebung sowie im Dokument selber geladen werden: +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry}[elekt] +formula(L,R) +{ + bond(30;-30;30) + branch { bond(90,=C) + atom("\vdd{O}O\vdd{O}"); + } + bond(-30;30;-30) + atom("\hdl[\echhbar]{O}\hdu[\echhbar]{O}O",L,R) + bond(30;-30) +} +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{.5\textwidth} +\begin{prog} +\usepackage{ochem,echem} +\begin{chemspecial} +package("echem") +\end{chemspecial} +... +\begin{chemistry}[elekt] +formula(L,R) +{ + bond(30;-30;30) + branch { bond(90,=C) + atom("\vdd{O}O\vdd{O}"); + } + bond(-30;30;-30) + atom("\hdl[\echhbar]{O}\hdu[\echhbar]{O}O",L,R) + bond(30;-30) +} +\end{chemistry} +\end{prog} +\end{minipage}\end{fullpage} +%IK 1.2.2000 end + +\subsection{Elektronenverschiebungen}\index{Elektronen!Verschiebung} +Als wichtiges Detail bei mechanistischen Betrachtungen treten kleine Pfeile +innerhalb von Formeln oder -schemata auf, die die Wanderung von Elektronen +veranschaulichen. Zwar ist dies fast ein Anwendungsfall f"ur chemische +CAD-Programme, ich habe jedoch versucht, einen sinnvollen Befehl f"ur genau +diese Elektronenverschiebungen zu implementieren. Da Start- und Zielpunkt +nicht einfach durch eine Gerade verbunden werden k"onnen, sind einige Parameter +zur genauen Beschreibung des Bogens erforderlich. Grundlage des Verschiebungspfeils +ist ein kubischer Spline, der neben Start- und Zielpunkt durch die Winkel, +die die Tangenten an diesen beiden Punkten bilden, sowie zwei Kontrollpunkte +beschrieben wird. Da die Aus- und Einfallswinkel meist feststehen, sind es +vor allem die Kontrollpunkte (beziehungsweise deren Entfernung von den +Zielpunkten), mit denen der Kurvenverlauf gesteuert werden kann. Hier ist jedoch +Erfahrung und Gef"uhl n"otig, um nicht zu verzweifeln, weil die Kurve immer +falsch geknickt ist :-) + +Da die Zielpunkte der Verschiebungsbewegung meist in der Mitte von Bindungen +liegt, die Bindungen selber aber in ganzer L"ange dargestellt werden sollen, +kann zum Speichern dieser mittleren Position, vom Startpunkt der Bindung ausgehend, +\verb+saveXY+ in seiner erweiterten Syntax mit Winkel und L"angenangabe eingesetzt +werden. Diese Syntax gestattet es, die Koordinaten des Punktes zu speichern, +der erreicht w"urde, z"oge man vom aktuellen Punkt eine Bindung mit dem angegebenen +Winkel und der L"ange. Da der aktuelle Punkt dabei nicht verschoben wird, +kann sofort nach \verb+saveXY+ ein \verb+bond+"=Kommando folgen. +Bei \verb+saveXY+ kommen entsprechend der Mittelposition h"aufig die +Kleinbuchstaben als L"angenangaben (\verb+n+) in Betracht. Das Beispiel zeigt, +wie Sie eine Mittelposition samt Bindung speichern und zeichnen: +\begin{prog} +saveXY(#1,30,n) % Winkel 30 Grad, halbe Normallaenge +bond(30) % Winkel 30 Grad, volle Normallaenge +\end{prog} +Die Nummern, unter der die Punkte gesichert werden, sind +Eingabeparameter f"ur \verb+emove+. Start- und Zielpunkt k"onnen innerhalb einer +Formel liegen, m"ussen aber nicht, entscheidend ist in jedem Falle der aktuell +unter der betreffenden Nummer gespeicherte Punkt (hei"st also, da"s Sie Ihre +\verb+saveXY+"=Kommandos konsequent fortlaufend numerieren sollten). + +Betrachten Sie als Beispiel den kettenverl"angernden Schritt der +Isoprenoid-Biosynthese in Schema~\ref{fig:emovetut}. Es werden vier Punkte +gespeichert entsprechend einer intramolekularen Verschiebung und einer +intermolekularen Elektronenbewegung: +\begin{prog} + formula(L,R) + { bond(30) branch { bond(90); } bond(-30,=; 30) + saveXY(#2,-30,n) bond(-30) + atom("O",L,R) saveXY(#4,0,n) bond(0) atom("PO(OH)$_2$",L) + } + emove(#2,-150,20,#4,-90,20) + space(R) + formula(L,R) + { saveXY(#3,30,n) + bond(30,=) branch { bond(90);} bond(-30; 30; -30) + atom("OPO(OH)$_2$",L) + } + emove(#3,150,20,#2,30,20) + + arrow(){} + + formula(L,R) + { bond(30) branch { bond(90); } bond(-30,=; 30; -30; 30) + branch { bond(90); } + bond(-30,=; 30; -30) atom("OPO(OH)$_2$",L) + } +\end{prog} + +\begin{schema} +\begin{fullpage} +\begin{chemistry} + formula(L,R) + { bond(30) branch { bond(90); } bond(-30,=; 30) + saveXY(#2,-30,n) bond(-30) + atom("O",L,R) saveXY(#4,0,n) bond(0) atom("PO(OH)$_2$",L) + } + emove(#2,-150,20,#4,-90,20) + space(R) + formula(L,R) + { saveXY(#3,30,n) + bond(30,=) branch { bond(90);} bond(-30; 30; -30) + atom("OPO(OH)$_2$",L) + } + emove(#3,150,20,#2,30,20) + + arrow(){} + + formula(L,R) + { bond(30) branch { bond(90); } bond(-30,=; 30; -30; 30) + branch { bond(90); } + bond(-30,=; 30; -30) atom("OPO(OH)$_2$",L) + } +\end{chemistry} +\caption{Der kettenverl"angernde Schritt der Biosynthese der Isoprenoide wird +durch Elektronenverschiebungen verdeutlicht.\label{fig:emovetut}} +\end{fullpage} +\end{schema} + +Ein weiteres Beispiel, die Friedel-Crafts-Acylierung, ist in Schema~\ref{fig:emovetutb} +dargestellt. Auch hier werden intra- und intermolekulare Verschiebungen +illustriert. Die \verb+shiftXY+"=Befehle dienen dazu, die drei Reaktanden in der +richtigen relativen Lage zu positionieren. Durch die Einschachtelung in den Rumpf +von \verb+multiline+ kann der anschlie"sende Reaktionspfeil auf dieses +Formeltriplet als Einheit bezogen werden: +\begin{prog} + multiline(1) + { formula(C,C) + { ring(,,H1=3=5=){ 3: saveXY(#1,-30,n); } + } + shiftXY(50,30) + formula(C,C) + { bond(30) saveXY(#2) + branch { bond(90,=C) atom("O"); } + saveXY(#3,-30,n) bond(-30) atom("Cl"); + } + shiftXY(0,-30) + formula(C,C) + { saveXY(#4) atom("Al") + branch{ bond(-45,,L) atom("Cl"); + bond(-90,,L) atom("Cl"); + bond(-135,,L) atom("Cl"); } + } + emove(#1,80,10,#2,150,15) + emove(#3,-120,10,#4,90,10) + ; + } + + arrow(){} + + formula(L,R) + { ring(,,H1=5=) + { 1: saveXY(#5,90,n); + 3: saveXY(#6) bond(90,s,n) atom("$\oplus$"); + 4: bond(r) branch{ bond(r+,=C) atom("O"); } + bond(r-); + 4: bond(t) atom("H"); + } + } + emove(#5,0,10,#6,-90,10) + bracket([) + + arrow(0,10,<->){} +\end{prog} + +\begin{schema} +\begin{chemistry} + multiline(1) + { formula(C,C) + { ring(,,H1=3=5=){ 3: saveXY(#1,-30,n); } + } + shiftXY(50,30) + formula(C,C) + { bond(30) saveXY(#2) + branch { bond(90,=C) atom("O"); } + saveXY(#3,-30,n) bond(-30) atom("Cl") + } + shiftXY(0,-30) + formula(C,C) + { saveXY(#4) atom("Al") + branch{ bond(-45,,L) atom("Cl"); + bond(-90,,L) atom("Cl"); + bond(-135,,L) atom("Cl"); } + } + emove(#1,80,10,#2,150,15) + emove(#3,-120,10,#4,90,10) + ; + } + + arrow(){} + + formula(L,R) + { ring(,,H1=5=) + { 1: saveXY(#5,90,n); + 3: saveXY(#6) bond(90,s,n) atom("$\oplus$"); + 4: bond(r) branch{ bond(r+,=C) atom("O");} + bond(r-); + 4: bond(t) atom("H"); + } + } + emove(#5,0,10,#6,-90,10) + bracket([) + + arrow(0,10,<->){} +\end{chemistry} +\caption{Die Elektronenverschiebung zeigt deutlich den Verlauf der +Friedel"=Crafts"=Acylierung eines Aromaten.\label{fig:emovetutb}} +\end{schema} + +% +% +\section{Beispiele} +Sie haben nun alle Elemente, die in Formeln verwendet werden k"onnen, kennengelernt. +Zum Abschlu"s des Tutorials werden sie kombiniert, um zwei komplexe +Reaktionsschemata zu programmieren. + +\subsection{Nylonsynthese} +Schema~\ref{fig:nylon} zeigt die Darstellung der Ausgangsprodukte f"ur die +Nylon/Perlonsynthese. +Die Idee dahinter ist, eine m"oglichst lange Folge von Formeln und Pfeilen zu +finden, die einfach beschrieben werden kann und die Zahl der ben"otigten Verzweigunsstellen +minimiert. Hiermit kann die "Ubersicht gewahrt werden. Ein anderer Ansatz +k"onnte sein, die zusammenh"angenden Reaktionsstr"ange nach chemischen +Gesichtspunkten zusammenzufassen, was im vorliegenden Falle jedoch unm"oglich +ist, da \textit{zwei} Startpunkte existieren: einer beim Benzen und ein +anderer beim Butadien. Es w"are nicht m"oglich, die beiden Str"ange in +der gezeigten Anordnung zu einer gemeinsamen Formel zu f"uhren. (Eine +solche Zusammenfassung kann von \verb+joinh+ oder \verb+joinv+ geleistet +werden, erfordert aber eine komplette Umgestaltung des ganzen Schemas.) + +Der Hauptstrang beginnt beim Benzen und endet beim Butadien --~aber halt, +erfolgen die letzten Schritte nicht "`gegen die Fahrtrichtung"'? Nicht +aus der Sicht des Compilers, f"ur den das Erscheinungsbild eines Pfeiles +unerheblich ist. Reaktionen "`gegen den Strich"' werden eben nicht mit +dem \verb+->+-Pfeil, sondern mit dem \verb+<-+-Pfeil formuliert. + +Den Richtungs"anderungen, die im Verlaufe des Hauptstranges auftreten, +wird durch eine entsprechende Positionsparametrisierung der Formeln +und der Pfeilwinkel Rechnung getragen. + +Die Chlorierung des Butadiens liefert ein Gemisch zweier Dichlorbutene, +die mit Hilfe eines einzeiligen \verb+multiline+"=Blockes zur Achse der +vertikalen Reaktionsfolge zentriert werden k"onnen. Das Pluszeichen ist +eine verkappte "`Formel"', die lediglich den Text "`+"' wiedergibt. +Der Name, der unter beiden Formeln zentriert stehen soll, wird durch eine +leere Formel erzeugt, die nur die Beschriftung enth"alt. + +Der Hauptstrang pr"asentiert sich als Programm wie folgt: +\begin{prog} +\begin{chemistry}[nylon] + formula(L,R,"Benzen",HR,24){ ring(){} } + + arrow() + { text(T,C){ formula(C,C){ atom("H$_2$/Pt, Al$_2$O$_3$") } } + text(B,C){ formula(C,C){ atom("36 bar") } } + } + + formula(L,R){ ring(,,H){} } + savecontext(#1) + + arrow(,36) + { text(T,C){ formula(C,C){ atom("O$_2$") } } + text(B,C){ formula(C,C){ atom("Co(OAc)$_3$") } } + } + + formula(L,B) + { atom("HOOC",L,R) bond(30;-30;30;-30;30;-30) + atom("COOH", L) + } + fbox + + arrow(-90) + { text(T,C){ formula(C,C){ atom("$\Delta$") } } + text(B,C){ formula(C,C){ atom("NH$_3$") } } + } + + formula(T,B) + { atom("H$_2$NCO",L,R) bond(30;-30;30;-30;30;-30) atom("CONH$_2$", L) } + + arrow(-90){} + + formula(T,B) + { atom("NC",L,R) bond(30;-30;30;-30;30;-30) atom("CN", L) } + + arrow(-90) + { text(T,C){ formula(C,C){ atom("H$_2$/Ni") } } + text(B,C){ formula(C,C){ atom("130 $^o$C, 240 bar") } } + } + + formula(T,L) + { atom("H$_2$N",L,R) bond(30;-30;30;-30;30;-30) atom("NH$_2$", L) } + fbox savecontext(#2) + + arrow(180,,<-){} nospace + arrow(-90,,-) + { text(T,C){ formula(C,C){ atom("NH$_3$") } } + text(B,C){ formula(C,C){ atom("H$_2$/Kat") } } + } + + formula(T,B) + { atom("NC",L,R) bond(30;-30;30,=;-30;30;-30) atom("CN", L) } + + arrow(-90,,<-) + { text(T,C){ formula(C,C){ atom("CuCN") } } + text(B,C){ formula(C,C){ atom("CN$^\ominus$") } } + } + + multiline(1,C,T,B) + { formula(L,R) + { atom("Cl") bond(30;-30;30,=;-30;30) atom("Cl") + } + formula(L,R){atom("+") } + formula(L,R) + { bond(30,=;-30) branch { bond(-90) atom("Cl"); } + bond(30;-30) atom("Cl") + }; + } + formula(T,B,"Chlorbuten",V,12){} + + arrow(-90,,<-) + { text(T,C){ formula(C,C){ atom("Cl$_2$") } } } + + formula(T,B,"Butadien",V,24) + { bond(30,=; -30; 30,=) } +\end{prog} + + +Durch die Verwendung eines Hauptstranges verbleiben insgesamt zwei +Verzweigungen, die zu den Endprodukten f"uhren und keine Besonderheiten +aufweisen: +\begin{prog} + setcontext(#1,B) + arrow(-90) + { text(T,C){ formula(C,C){ atom("NOCl") } } + text(B,C){ formula(C,C){ atom("HCl") } } + } + + formula(T,B, "Zyklohexanonoxim",V,24) + { ring(,,H){ 4: bond(r,=C) atom("NOH",L); } } + + arrow(-90) + { text(T,C){ formula(C,C){ atom("H$_2$SO$_4$") } } } + + formula(T,B,"$\epsilon$-Caprolactam",V,24) + { ring(,,H,,7,90) + { 0: atom("N") bond(r) atom("H"); + 1: bond(r,=C) atom("O"); } + } + fbox + + arrow(-90){} + + formula(T,B){ atom("Nylon 6") } + + setcontext(#2,B) + arrow(-90) + { text(T,C){ formula(C,C){ atom("270$^o$C") } } + text(B,C){ formula(C,C){ atom("10 bar") } } + } + + formula(T,B){ atom("Polyamid 66") } +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[nylon] + formula(L,R,"Benzen",HR,24) + { ring(){} } + + arrow() + { text(T,C){ formula(C,C){ atom("H$_2$/Pt, Al$_2$O$_3$") } } + text(B,C){ formula(C,C){ atom("36 bar") } } + } + + formula(L,R) + { ring(,,H){} } + savecontext(#1) + + arrow(,36) + { text(T,C){ formula(C,C){ atom("O$_2$") } } + text(B,C){ formula(C,C){ atom("Co(OAc)$_3$") } } + } + + formula(L,B) + { atom("HOOC",L,R) bond(30;-30;30;-30;30;-30) + atom("COOH", L) + } + fbox + + arrow(-90) + { text(T,C){ formula(C,C){ atom("$\Delta$") } } + text(B,C){ formula(C,C){ atom("NH$_3$") } } + } + + formula(T,B) + { atom("H$_2$NCO",L,R) bond(30;-30;30;-30;30;-30) + atom("CONH$_2$", L) + } + + arrow(-90){} + + formula(T,B) + { atom("NC",L,R) bond(30;-30;30;-30;30;-30) + atom("CN", L) + } + + arrow(-90) + { text(T,C){ formula(C,C){ atom("H$_2$/Ni") } } + text(B,C){ formula(C,C){ atom("130 $^o$C, 240 bar") } } + } + + formula(T,L) + { atom("H$_2$N",L,R) bond(30;-30;30;-30;30;-30) + atom("NH$_2$", L) + } + fbox + savecontext(#2) + + arrow(180,,<-){} nospace + arrow(-90,,-) + { text(T,C){ formula(C,C){ atom("NH$_3$") } } + text(B,C){ formula(C,C){ atom("H$_2$/Kat") } } + } + + formula(T,B) + { atom("NC",L,R) bond(30;-30;30,=;-30;30;-30) + atom("CN", L) + } + + arrow(-90,,<-) + { text(T,C){ formula(C,C){ atom("CuCN") } } + text(B,C){ formula(C,C){ atom("CN$^\ominus$") } } + } + + multiline(1,C,T,B) + { formula(L,R) + { atom("Cl") bond(30;-30;30,=;-30;30) atom("Cl") + } + formula(L,R){atom("+") } + formula(L,R) + { bond(30,=;-30) branch { bond(-90) atom("Cl");} + bond(30;-30) atom("Cl") + }; + } + formula(T,B,"Chlorbuten",V,12){} + + arrow(-90,,<-) + { text(T,C){ formula(C,C){ atom("Cl$_2$") } } } + + formula(T,B,"Butadien",V,24) + { bond(30,=) bond(-30) bond(30,=) } + + setcontext(#1,B) + arrow(-90) + { text(T,C){ formula(C,C){ atom("NOCl") } } + text(B,C){ formula(C,C){ atom("HCl") } } + } + + formula(T,B, "Zyklohexanonoxim",V,24) + { ring(,,H){ 4: bond(r,=C) atom("NOH",L); } } + + arrow(-90) + { text(T,C){ formula(C,C){ atom("H$_2$SO$_4$") } } } + + formula(T,B,"$\epsilon$-Caprolactam",V,24) + { ring(,,H,,7,90) + { 0: atom("N") bond(r) atom("H"); + 1: bond(r,=C) atom("O"); + } + } + fbox + + arrow(-90){} + + formula(T,B) + { atom("Nylon 6") } + + setcontext(#2,B) + arrow(-90) + { text(T,C){ formula(C,C){ atom("270$^o$C") } } + text(B,C){ formula(C,C){ atom("10 bar") } } + } + + formula(T,B) + { atom("Polyamid 66") } +\end{chemistry} +\caption{Die Nylonsynthese als Beispiel f"ur ein komplexes Schema. +\label{fig:nylon}} +\end{fullpage} +\end{schema} + + + +\subsection{Terpen-Biosynthese} +Die Biosynthese der Hauptvertreter bizyklischer Monoterpene ist als weiteres +komplexes Beispiel vorgesehen und in Schema~\ref{fig:terpen} dargestellt. +Es enth"alt Verzweigungen, verschiedene Ringger"uste sowie fett gedruckte +Formeln. +\begin{prog} + save(#1) % save parameter + formula(L,R) + { bond(30) saveXY(#1) bond(90,=; 150) + bond(90; 30) saveXY(#2) bond(-30,=) + bond(-90; -45,s,n) atom("$\oplus$") + restoreXY(#1) bond(-30) restoreXY(#2) bond(90) + } + + arrow(){} + + formula(L,R) + { ring(,,H3=) + { 0: bond(r) saveXY(#1) bond(r-) + restoreXY(#1) bond(r+) + restoreXY(#1) bond(r,s,n) atom("$\oplus$"); + 3: bond(r); } + } + savecontext(#1) + + arrow(){} + set("rLW",1.5) + formula(L,R,"Terpineol",HR,24) + { ring(,,H3=) + { 0: bond(r) + branch{ bond(r-); bond(r+); } + bond(r) atom("O",C,R) atom("H",L); + 3: bond(r); } + } + restore(#1) + + % to thujene + setcontext(#1,B) arrow(-90,60){} + formula(T,R) + { ring(,,H3=) + { 0: bond(r) branch { bond(r-); bond(r+); }; + 0: bond(r,s) atom("$\oplus$"); + 3: bond(r); } + } + + arrow(){} + formula(L,R) + { ring(,,H) + { 0: bond(r) branch { bond(r-); bond(r+); }; + 3: bond(r); + 3: bond(45,s) atom("$\oplus$"); + 4: saveXY(#2); + 0: bond(#2); } + } + + arrow(){} + set("rLW",1.5) + formula(L,R,"3-Thujen",HR,24) + { ring(,,H2=) + { 0: bond(r) branch { bond(r-); bond(r+); }; + 3: bond(r); + 4: saveXY(#2); + 0: bond(#2); } + } + restore(#1) + + % to pinene + setcontext(#1,TR) arrow(60,36){} + + formula(L,R) + { ring(,,H) + { 3: bond(r); + 3: bond(45,s) atom("$\oplus$"); + 0: bond(90) branch { bond(30); bond(90,,n); + bond(-150,,n);}; + } + } + + formula(L,R) + { ring("bc311h") + { 0: bond(t); 0: bond(b); + 1: bond(r); } + } + + arrow(){} + set("rLW",1.5) + formula(L,R,"$\beta$-Pinen",HR,24) + { ring(,,H) + { 3: bond(r,=C); + 0: bond(90) branch { bond(30); bond(90,,n); + bond(-150,,n);}; + } + } + restore(#1) + + % to camphene + setcontext(#1,T) + arrow(90,60){} + + formula(B,R) + { ring("bc221h") + { 4: bond(r); + 3: bond(r,s,n) atom("$\oplus$"); + 6: bond(t); 6: bond(b); } + } + + arrow(){} + set("rLW",1.5) + formula(L,R,"Campher",HR,24) + { ring("bc221h") + { 4: bond(r); + 3: bond(r,=C) atom("O"); + 6: bond(t); 6: bond(b); } + } + restore(#1) + + % to carene + setcontext(#1,BR) arrow(-60,36){} + + formula(L,R) + { ring(,,H) + { 3: bond(r); + 0: bond(t) saveXY(#1) bond(90; 45,s) atom("$\oplus$") + restoreXY(#1) bond(-90) restoreXY(#1) bond(30); + } + } + + arrow(){} + set("rLW",1.5) + formula(L,R,"3-Caren",HR,24) + { ring(,,H2=) + { 3: bond(r); + 0: bond(t) saveXY(#1) bond(90) + restoreXY(#1) bond(-90) restoreXY(#1) bond(30); + } + } + restore(#1) +\end{prog} + + +\begin{schema}[terpen] +\begin{chemistry} + save(#1) % save parameter + formula(L,R) + { bond(30) saveXY(#1) bond(90,=; 150) + bond(90; 30) saveXY(#2) bond(-30,=) + bond(-90; -45,s,n) atom("$\oplus$") + restoreXY(#1) bond(-30) restoreXY(#2) bond(90) + } + + arrow(){} + + formula(L,R) + { ring(,,H3=) + { 0: bond(r) saveXY(#1) bond(r-) + restoreXY(#1) bond(r+) + restoreXY(#1) bond(r,s,n) atom("$\oplus$"); + 3: bond(r); + } + } + savecontext(#1) + + arrow(){} + set("rLW",1.5) + formula(L,R,"Terpineol",HR,24) + { ring(,,H3=) + { 0: bond(r) + branch{ bond(r-); bond(r+); } + bond(r) atom("O",C,R) atom("H",L); + 3: bond(r); } + } + restore(#1) + + % to thujene + setcontext(#1,B) + arrow(-90,60){} + formula(T,R) + { ring(,,H3=) + { 0: bond(r) branch { bond(r-); bond(r+); }; + 0: bond(r,s) atom("$\oplus$"); + 3: bond(r); } + } + + arrow(){} + formula(L,R) + { ring(,,H) + { 0: bond(r) branch { bond(r-); bond(r+); }; + 3: bond(r); + 3: bond(45,s) atom("$\oplus$"); + 4: saveXY(#2); + 0: bond(#2); + } + } + + arrow(){} + set("rLW",1.5) + formula(L,R,"3-Thujen",HR,24) + { ring(,,H2=) + { 0: bond(r) branch { bond(r-); bond(r+); }; + 3: bond(r); + 4: saveXY(#2); + 0: bond(#2); + } + } + restore(#1) + + % to pinene + setcontext(#1,TR) + arrow(60,36){} + + formula(L,R) + { ring(,,H) + { 3: bond(r); + 3: bond(45,s) atom("$\oplus$"); + 0: bond(90) branch + { bond(30); bond(90,,n); + bond(-150,,n);}; + } + } + + formula(L,R) + { ring("bc311h") + { 0: bond(t); 0: bond(b); + 1: bond(r); + } + } + + arrow(){} + set("rLW",1.5) + formula(L,R,"$\beta$-Pinen",HR,24) + { ring(,,H) + { 3: bond(r,=C); + 0: bond(90) branch + { bond(30); bond(90,,n); + bond(-150,,n);}; + } + } + restore(#1) + + % to camphene + setcontext(#1,T) + arrow(90,60){} + + formula(B,R) + { ring("bc221h") + { 4: bond(r); + 3: bond(r,s,n) atom("$\oplus$"); + 6: bond(t); 6: bond(b); + } + } + + arrow(){} + set("rLW",1.5) + formula(L,R,"Campher",HR,24) + { ring("bc221h") + { 4: bond(r); + 3: bond(r,=C) atom("O"); + 6: bond(t); 6: bond(b); + } + } + restore(#1) + + % to carene + setcontext(#1,BR) arrow(-60,36){} + + formula(L,R) + { ring(,,H) + { 3: bond(r); + 0: bond(t) saveXY(#1) + bond(90; 45,s) atom("$\oplus$") + restoreXY(#1) bond(-90) restoreXY(#1) bond(30); + } + } + + arrow(){} + set("rLW",1.5) + formula(L,R,"3-Caren",HR,24) + { ring(,,H2=) + { 3: bond(r); + 0: bond(t) saveXY(#1) + bond(90) + restoreXY(#1) bond(-90) restoreXY(#1) bond(30); + } + } + restore(#1) +\end{chemistry} +\caption{Die Biosynthese der bizyklischen Monoterpene aus der geradkettigen +Vorstufe Farnesol.\label{fig:terpen}} +\end{schema} + + +% +% +\section{Weitere Verbindungsklassen} +Viele Verbindungsklassen wurden in diesem Tutorial nicht behandelt. Die meisten +von ihnen k"onnen aber mit den besprochenen Mitteln erzeugt werden und bed"urfen +daher keiner Diskussion. Die Arbeit mit immer gleichen oder sehr "ahnlichen +Formeln kann jedoch erheblich erleichtert werden, wenn man sich einen Satz von +Makros schreibt, die auf diesen "Ahnlichkeiten basieren. Anregungen f"ur solche +Makros erhalten Sie im Abschnitt~\ref{sec:natur}. Dort werden folgende Klassen +von Stoffen n"aher angesprochen: +\begin{itemize} +\item Steroide +\item Isoprene +\item Aminos"auren und Oligopeptide +\end{itemize} + +% +% +\section{Entwicklung eigener Ringstrukturen}\label{sec:eigeneringe} +\index{Bibliothek!entwickeln}\index{Ringe!eigene Strukturen} +\index{Strukturen!entwickeln} +Um den Compiler nicht mit einer Vielzahl von denkbaren Ringstrukturen, die nur +selten ben"otigt werden, zu belasten, wurden nur die unter \verb+ring+ +aufgelisteten Grundstrukturen in das Core aufgenommen. Es ist jedoch m"oglich, +in einem Perlmodul eigene Ringstrukturen zu definieren und dieses mit Hilfe +von \verb+require+ in dem Dokument, das diese Strukturen ben"otigt, nachzuladen. + +Sie finden als Beispiel f"ur den Aufbau eines solchen Moduls die beiden +Dateien \verb+mncyclib.pm+ und \verb+bicyclib.pm+, +die "uber den Grundwortschatz hinaus mono- und bizyklische Ger"uste bereitstellen. +Sie k"onnen diese Dateien, deren Listings in den Abschnitten~\ref{sec:mncyc} +und \ref{sec:bicyc} abgedruckt sind, als Templates benutzen; was Sie +im wesentlichen in einer Strukturdefinition bereitstellen m"ussen, sind +\begin{itemize} +\item die Koordinaten der einzelnen Atome im Array \verb+@$XYa+, +\item die Bindungstypen (einfache, doppelte, projektive) im Array \verb+@$BT+, +\item eine Liste von Atomen, die als Startpunkt f"ur Bindungen dienen, im Array +\verb+@$BLa+, +\item eine Liste mit den Winkeln der Bindungen im Array \verb+@$rThetaa+, +\item eine Liste mit den Bindungsl"angen im Array \verb+@$rLena+, +\item die Anzahl der Atome im Ger"ust in \verb+$$iAnz+, +\item die Ringgr"o"se, im allgemeinen die L"ange einer typischen Ringkante in +\verb+$$rLen+, +\item Information, ob ein Aromatenring gezeichnet werden soll, in \verb+$$bAromat+ +sowie sein Radius in \verb+$$rRadius+, +\item gegebenenfalls Werte f"ur die beiden freien Parameter. +\end{itemize} + +F"ur jedes Ger"ust m"ussen Sie zwei Funktionen bereitstellen: +\begin{description} +\item[\textless type\textgreater\_default\_] Diese Funktion gibt die Defaultwerte vor, die der +Befehl \verb+ring+ nach au"sen bereitstellt. Hierzu z"ahlen vor allem die +Anzahl der Atome und die Liste mit den Bindungstypen, da diese von einer +eventuell folgenden Bindungsliste "uberschrieben werden k"onnen sollen. +\item[\textless type\textgreater\_] Diese Funktion enth"alt die eigentliche Definition des Ger"ustes. +Alle Parameter, auch die beiden variablen Parameter \verb+<p1>+ und \verb+<p2>+ +sind bekannt und k"onnen benutzt werden. +\end{description} + +Das Array \verb+@$XYa+ enth"alt die Koordinaten der Atome in Punkt (pt), die +das Ger"ust aufbauen. Sie k"onnen diese auf einen beliebigen Nullpunkt +beziehen und entweder frei angeben oder --~f"ur geometrische Ger"uste~-- +berechnen lassen. Versuchen Sie dabei nach M"oglichkeit, den L"angenparameter +in die Koordinaten einflie"sen zu lassen, damit Ihre Struktur in der Gr"o"se +skalierbar ist! In den Grundger"usten bezeichnet er die L"ange einer Kante und +bestimmt damit die Gesamtgr"o"se. + +Die Liste \verb+@$BLa+ enth"alt eine Folge von Nummern der Atome, von denen +Bindungen ausgehen. Die i-te Bindung ist mit der i-ten Atomnummer in dieser +Liste verkn"upft und wird durch die Daten beschrieben, die jeweils an i-ter +Stelle in den einzelnen Eigenschaftenlisten stehen. Monozyklische Systeme +werden durch eine einfache Liste \verb+@$BLa+ beschrieben, die aus den Zahlen +von Null bis (Anzahl Atome$-1$) besteht, analog enthalten die Eigenschaftenlisten +soviele Eintr"age wie Atome und damit Bindungen zwischen ihnen vorhanden sind. +Die Liste \verb+@$BT+ ist einfach aufzubauen und enth"alt einfach die den +Bindungstypen entsprechenden Nummern (k"onnen in \verb+streambuf.pm+ +bei der Funktion \verb+GetBond+ nachgelesen werden). Die anderen beiden Listen +k"onnen unter Umst"anden Schwierigkeiten bei der erforderlichen Berechnung +der Winkel und L"angen bereiten. Sie k"onnen jedoch die Funktionen +\begin{prog} +getangle(<p1>, <p2>) +getlength(<p1>, <p2>) +\end{prog} +benutzen, um Winkel und L"ange einer Bindung zwischen den Atomen mit den +Koordinaten \verb+<p1>+ und \verb+<p2>+ zu bestimmen, wobei der Startpunkt der +Bindung am Atom \verb+<p1>+ liegt. +\begin{prog} +getpos(<p1>, <angle>, <len>) +\end{prog} +kann dagegen den Endpunkt einer Bindung vom Punkt \verb+<p1>+ liefern, die +eine gegebene Richtung und L"ange hat. +Je nachdem, ob Sie die Koordinaten der Ger"ustatome kennen oder es anhand +bekannten Bindungswinkel und -l"angen aufbauen, kommen Sie mit einem der beiden +Funktionens"atze rasch zu den fehlenden Daten. + + + + + + + +% +% ------------------------------------------- +% +\chapter{Alphabetische Befehlsreferenz}\label{ref} +Dieses Kapitel enth"alt die komplette Beschreibung aller Befehle und ihrer +Syntax. F"ur die einzusetzenden Werte gilt: +\begin{itemize} +\item Angaben wie Bindungstypen oder -l"angen werden durch +Symbole festgelegt, deren Aussehen der sp"ateren Erscheinung +m"oglichst "ahnlich ist. +\item Alle Winkel werden in Altgraden gemessen. Drehsinn ist der +mathematisch negative (Uhrzeigersinn), Bezugsachse die positive x-Achse. +\item Absolut angebbare L"angen werden in Punkt (pt) \textit{ohne} Einheit notiert. +\end{itemize} + +Die meisten Parameter der Befehle sind optional und werden bei Auslassung mit +einem Defaultwert belegt, der dem h"aufigsten Anwendungsfalle entspricht und +die Schreibarbeit betr"achtlich erleichern kann. Nach dem letzten konkret angegebenen +Parameter kann bereits die schlie"sende Klammer gesetzt werden, Notation der +restlichen Parameter oder der trennenden Kommata ist unn"otig. Soll ein +sp"ater in der Liste auftretender Parameter angegeben werden, ist es zur +Kenntlichmachung seiner Position erforderlich, alle vorhergehenden Argumente +ebenfalls zu notieren. M"ochten Sie keine Werte einsetzen, ist die Angabe der +Kommata ausreichend. + +Es bedeuten in der Syntaxbeschreibung: +\begin{prog} +<fliste> := atom | bond | branch | orbital | saveXY | ring | + save | restore | set + +<sliste> := arrow | formula | + savecontext | setcontext | gotoXY | shiftXY | + emove | + save | restore | set | scale + bracket | fbox +\end{prog} + +% +% +\section{Benutzerbefehle} +Der folgende Abschnitt listet alle Befehl auf, die innerhalb der +\verb+chemistry+"=Umgebung (Einsatz im \LaTeX-Dokument) beziehungsweise des +\verb+schema+"=Befehls (manuelle Erstellung des Programmfiles) auftreten k"onnen. + +\newpage\subsection{arrow} +\begin{prog} +arrow([ [<phi>] [, [<len>] [, [<type]]]]) +{ [ text(T, <Tpos>){ <fliste> } ] + [ text(B, <Tpos>){ <fliste> } ] +} +[ nospace ] + +<Tpos> := L | C | R + +Defaults: <phi> = 0 + <len> = rArrowExtend + <type> = 1 +\end{prog} +Mit diesem Kommando erzeugen Sie Reaktionspfeile, mit denen die einzelnen +Formeln zu Reaktionsketten verbunden werden. Die Gestalt des Pfeils wird +von den Parametern \verb+<phi>+, \verb+<len>+ und \verb+<type>+ bestimmt. +Die Richtung des Pfeils wird mit den Winkel \verb+<phi>+ in Altgrad und im +mathematisch positiven Sinne gegen"uber der positiven x-Achse gemessen. + +\verb+<type>+ legt die Art des Pfeils fest (Gleichgewichtspfeil, "`f"uhrt +zu"'-Pfeil, durchgestrichener Pfeil) und wird durch ein Symbol gem"a"s der +folgenden Aufstellung spezifiziert: + +{\centering\begin{chemistry} + gotoXY(0,0)arrow(,,-){} formula(L,R){atom("-")} + gotoXY(0,20)arrow(,,->){} formula(L,R){atom("\texttt{->}")} + gotoXY(200,20)arrow(,,-|>){} formula(L,R){atom("\texttt{-|>}")} + gotoXY(0,40)arrow(,,<-){} formula(L,R){atom("\texttt{<-}")} + gotoXY(200,40)arrow(,,<|-){} formula(L,R){atom("\texttt{<|-}")} + gotoXY(0,60)arrow(,,<=>){} formula(L,R){atom("\texttt{<=>}")} + gotoXY(200,60)arrow(,,<->){} formula(L,R){atom("\texttt{<->}")} +\end{chemistry} +} + +Der Parameter \verb+<len>+ modifiziert die L"ange des Pfeils und gibt die +Strecke an, die nach dem Start und vor der Spitze auf jeden Fall existieren +mu"s. Die Mindestl"ange eines Pfeils betr"agt somit 2\verb+<len>+. Die +Angabe dieser Strecke "uber die halbe L"ange wird verst"andlich, wenn man die +M"oglichkeit, den Pfeil zu beschriften, ber"ucksichtigt. Die Gesamtl"ange +eines Pfeiles bestimmt sich n"amlich aus dem Anteil \verb+<len>+ vor der +Beschriftung, der L"ange der Beschriftung selbst und einem folgenden Anteil +\verb+<len>+. + +Die Beschriftung kann sowohl oberhalb wie auch unterhalb des Pfeils auftreten. +Dem wird durch die Positionierungsparameter \verb+T+ und \verb+B+ im Befehl +\verb+text+ Rechnung getragen. Da als Beschriftung sowohl Texte wie auch +Formeln m"oglich sind, wird anstelle von \verb+<fliste>+ eine +\verb+formula+"=Beschreibung oder eine Reaktionssequenz erwartet. +Normale Texte m"ussen daher mit dem +Befehl \verb+atom+ innerhalb einer Formeln gesetzt werden. Einige einfache +Beispiele m"ogen dies verdeutlichen: + + +Der Parameter \verb+<Tpos>+ wird bedeutsam, wenn Sie Formeln oder Texte sowohl +"uber als auch unter den Pfeil setzen wollen. In diesem Falle k"onnen Sie mit +den Werten \verb+L+, \verb+C+ und \verb+R+ beide Beschriftungen linksb"undig +zueinander, zentriert oder rechtsb"undig ausrichten, wie dies im Schema~\ref{fig:arrowd} +zu sehen ist. + +\begin{schema} +\begin{chemistry} +arrow(){ text(T,L){formula(C,C){atom("linksb""undig")}} + text(B,L){formula(C,C){atom("kurz")}}} +arrow(){ text(T,C){formula(C,C){atom("zentriert")}} + text(B,C){formula(C,C){atom("kurz")}}} +arrow(){ text(T,R){formula(C,C){atom("rechtsb""undig")}} + text(B,R){formula(C,C){atom("kurz")}}} +\end{chemistry} +\caption{Anordnung der oberen und unteren Beschriftung mit verschiedener +Ausrichtung.\label{fig:arrowd}} +\end{schema} + +Im Schema~\ref{fig:arrowc} sehen Sie, wie die Beschriftung bei verschiedenen +Winkeln des Pfeils positioniert wird. + +\begin{schema} +\begin{chemistry} + gotoXY(0,0)arrow(,12){ text(T,L){formula(C,C){atom("oben")}} + text(B,L){formula(C,C){atom("unten")}}} + gotoXY(160,0)arrow(45,50){ text(T,L){formula(C,C){atom("oben")}} + text(B,L){formula(C,C){atom("unten")}}} + gotoXY(0,0)arrow(90,40){ text(T,L){formula(C,C){atom("oben")}} + text(B,L){formula(C,C){atom("unten")}}} + gotoXY(160,0)arrow(135,50){ text(T,L){formula(C,C){atom("oben")}} + text(B,L){formula(C,C){atom("unten")}}} + gotoXY(0,0)arrow(180,12){ text(T,L){formula(C,C){atom("oben")}} + text(B,L){formula(C,C){atom("unten")}}} + gotoXY(160,0)arrow(-135,50){ text(T,L){formula(C,C){atom("oben")}} + text(B,L){formula(C,C){atom("unten")}}} + gotoXY(0,0)arrow(-90,40){ text(T,L){formula(C,C){atom("oben")}} + text(B,L){formula(C,C){atom("unten")}}} + gotoXY(160,0)arrow(-45,50){ text(T,L){formula(C,C){atom("oben")}} + text(B,L){formula(C,C){atom("unten")}}} +\end{chemistry} +\caption{Die Anordnung der oberen und unteren Beschriftung bei verschiedenen +Winkeln des Pfeils.\label{fig:arrowc}} +\end{schema} + +Wie bereits angesprochen, k"onnen anstelle einfacher Texte auch Reaktionsschemata +auf einem Pfeil aufgesetzt werden, wie das Beispiel des Schemas~\ref{fig:arrowb} +zeigt, in dem neben der Hauptreaktion auch die Darstellung des Reagenzes +skizziert ist: +\begin{prog} +\begin{chemistry}[arrow2] + formula(L,R) + { ring(){} } + + arrow() + { text(T,L) + { formula(T,B){ bond(30; -30)atom("COOH",L) } + arrow(-90) + { text(T,L) { formula(C,C){ atom("SOCl$_2$") } } } + formula(T,B){ bond(30; -30)atom("COCl",L) } + } + } + + formula(L,R) + { ring() + { 4: bond(r) branch { bond(r+,=C) atom("O"); } + bond(r-; r); } + } +\end{chemistry} +\end{prog} + +\begin{schema} +\begin{chemistry}[arrow2] + formula(L,R) + { ring(){} } + + arrow() + { text(T,L) + { formula(T,B){ bond(30; -30)atom("COOH",L) } + arrow(-90) + { text(T,L) { formula(C,C){ atom("SOCl$_2$") } } } + formula(T,B){ bond(30; -30)atom("COCl",L) } + } + } + + formula(L,R) + { ring() + { 4: bond(r) branch { bond(r+,=C) atom("O");} + bond(r-; r); + } + } +\end{chemistry} +\caption{Komplette Reaktionsketten k"onnen als "`Beschriftung"' auf Pfeile +aufgesetzt werden.\label{fig:arrowb}} +\end{schema} + +Normalerweise wird nach einem Pfeil in der Richtung des Fortsetzungspunktes +ein kleiner Zwischenraum gesetzt, um das Aneinanderpicken der einzelnen +Elemente zu vermeiden. Ist dies aber beabsichtigt, k"onnen Sie unmittelbar +nach \verb+arrow+ den Befehl \verb+nospace+ einf"ugen. +\index{Befehle!nospace}\index{nospace} + +% +% +\newpage\subsection{atom}\index{atom}\index{Befehle!atom} +\begin{prog} +atom("<Text>" [, [<pos>] [, [<Cpos>]]]) + +<pos> := C | L | R | T | B | TL | TR | BL | BR +<Cpos> := C | L | R | T | B | TL | TR | BL | BR + +Defaults: <pos> = C + <Cpos> = C +\end{prog} +Mit diesem Befehl k"onnen Sie an der aktuellen Position einen beliebigen +\TeX-Text einf"ugen, der gem"a"s der Positionierungsvorgabe \verb+<pos>+ +zum aktuellen Punkt ausgerichtet wird. Der aktuelle Punkt kann durch die +Dimension der Textbox beeinflu"st werden, die Positionierung des Fortsetzungspunkte +wird durch den Parameter \verb+<Cpos>+ bestimmt. + +Nachfolgend sind einige Formeln dargestellt, in denen die +verschiedenen M"oglichkeiten, Atomsymbole zu verwenden, illustriert sind. +Im einfachsten Falle, einem terminalen Atom, k"onnen Sie die Positionierungen +\verb+C+ verwenden, um das Symbol zentriert zum Endpunkt der Bindung zu setzen. +Bei l"angeren Texten wie COOH ist es empfehlenswerter, je nach Richtung der +Bindung eine links- oder rechtsb"undige Anordnung vorzunehmen. Da in beiden +F"allen keine Fortsetzung von diesem Atom ausgeht, ist die Angabe \verb+<Cpos>+ +unerheblich und kann fortgelassen werden. Erst wenn von diesem Atomsymbol aus +weitere Bindungen abzweigen, gewinnt dieser Parameter seine Bedeutung, wie Sie +an der Methylengruppe sehen, die von rechts erreicht wird (\verb+<pos>+ ist +\verb+R+) und von der aus eine Bindung nach links weiterf"uhrt (\verb+<pos>+ ist +\verb+L+): +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H) + { 3: bond(r,=C) atom("O"); + 4: bond(r) atom("O") bond(r-; r) + atom("O") bond(r-); + 5: bond(r) atom("Cl"); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H) + { 3: bond(r,=C) atom("O"); + 4: bond(r) atom("O") bond(r-; r) + atom("O") bond(r-); + 5: bond(r) atom("Cl"); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring() + { 0: bond(r) atom("COOH", L); + 1: bond(r) atom("HOOC", R); + 2: bond(r) atom("HOOC", BR); + 3: bond(r) atom("HOOC", R); + 4: bond(r) atom("COOH", L); + 5: bond(r) atom("COOH", TL); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring() + { 0: bond(r) atom("COOH", L); + 1: bond(r) atom("HOOC", R); + 2: bond(r) atom("HOOC", BR); + 3: bond(r) atom("HOOC", R); + 4: bond(r) atom("COOH", L); + 5: bond(r) atom("COOH", TL); + } + } +\end{prog} +\end{minipage}\end{fullpage} +%IK 20.1.2000 begin +Sie sehen, da"s lange Textst"ucke wie "`COOH"' unsch"on plaziert werden, im +Tutorial auf Seite~\pageref{textbsp} k"onnen Sie erfahren, wie Sie in solchen +F"allen besser vorgehen. +%IK 20.1.2000 end + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring() + { 2: bond(r) atom("CH$_2$CH$_2$", R, L) + bond(-150) ring(,4){}; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring() + { 2: bond(r) atom("CH$_2$CH$_2$", R, L) + bond(-150) ring(,4){}; + } + } +\end{prog} +\end{minipage}\end{fullpage} + + +Da die Texte und Atomsymbole durch \TeX{} gesetzt werden, sind Sie nicht auf +Buchstaben beschr"ankt, sondern k"onnen auch mathematische Formatierungshilfsmittel +einsetzen, um Indizes, die Symbole $\oplus$ und $\ominus$ sowie griechische +Zeichen zu erhalten. +%IK 20.1.2000 begin +Auch benutzerdefinierte Befehle k"onnen als Text auftreten, +in diesem Fall m"ussen die Definitionen allerdings in einer Paketdatei gesammelt +werden. Das Vorgehen ist in Abschnitt~\ref{packagecmd} beschrieben. +%IK 20.1.2000 end + + +% +% +\newpage\subsection{bond}\index{bond}\index{Befehle!bond} +%IK 19.1.2000 begin +\begin{prog} +bond(<phi> [, [<btype>] [, [<len>]]]) +bond([<phi>] [+|-] r|t|b|l|v [+|-] [, [<btype>] [, [<len>]]]) +bond(#<n> [, [<btype>] ]]) + +bond(<args1...>; <args2...>; ... ) +<btype> := - -> <- <-> <. << 3 t s >> >. p b ~ +<len> := S | N | L | s | n | l [...] + +Defaults: <btype> = 0 + <len> = N +\end{prog} +%IK 19.1.2000 end +Dieses Kommando erzeugt das grundlegende graphische Primitiv "`Bindung"'. Die +Syntaxvarianten decken verschiedene Anwendungsf"alle ab. + +\subsection*{Normalform} +Sie k"onnen dabei mit dem Parameter \verb+<phi>+ den Winkel der Bindung +gegen"uber der positiven x-Achse vorgeben, mit Hilfe von \verb+<btype>+ +zwischen mehreren Bindungsformen w"ahlen sowie mit \verb+<len>+ die L"ange +der Bindung festlegen. Die Bindung beginnt am aktuellen Startpunkt und +verschiebt den aktuellen Endpunkt, der zum folgenden Startpunkt wird, um ihre +eigene L"ange und Richtung, soda"s Sie mehrere \verb+bond+-Befehle aneinanderh"angen +k"onnen, um Atomketten zu bilden oder einfach --~in der komprimierten Syntax~-- +mehrere Beschreibungen mit Semikola verketten k"onnen. + +\subsubsection*{Bindungstypen} +In allen Syntaxvarianten werden die verschiedenen Typen von Bindungen gem"a"s +der folgenden Aufstellung mit Hilfe von Symbolen f"ur \verb+<btype>+ ausgew"ahlt +(alle Bindungen sind mit einem Winkel von 90\textdegree{} gezeichnet): + +%IK 19.1.2000 begin +\begin{chemistry} + gotoXY(0,0)formula(C,C,"\texttt{-}", HA,24) { bond(90,-) } + gotoXY(20,0)formula(C,C,"\texttt{t}", HA,24) { bond(90,t) } + gotoXY(40,0)formula(C,C,"\texttt{p}", HA,24) { bond(90,p) } + gotoXY(60,0)formula(C,C,"\texttt{b}", HA,24) { bond(90,b) } + gotoXY(80,0)formula(C,C,"\texttt{s}", HA,24) { bond(90,s) } + + gotoXY(100,0)formula(C,C,"\texttt{<<}", HA,24) { bond(90,<<) } + gotoXY(120,0)formula(C,C,"\texttt{<.}", HA,24) { bond(90,<.) } + gotoXY(140,0)formula(C,C,"\texttt{>>}", HA,24) { bond(90,>>) } + gotoXY(160,0)formula(C,C,"\texttt{>.}", HA,24) { bond(90,>.) } + gotoXY(180,0)formula(C,C,"\texttt{o}", HA,24) { bond(90,o) } + + gotoXY(200,0)formula(C,C,"\texttt{=C}", HA,24) { bond(90,=C) } + gotoXY(220,0)formula(C,C,"\texttt{=U}", HA,24) { bond(90,=U) } + gotoXY(240,0)formula(C,C,"\texttt{=}", HA,24) { bond(90,=) } + gotoXY(260,0)formula(C,C,"\texttt{3}", HA,24) { bond(90,3) } + + gotoXY(280,0)formula(C,C,"\texttt{->}", HA,24) { bond(90,->) } + gotoXY(300,0)formula(C,C,"\texttt{<-}", HA,24) { bond(90,<-) } + gotoXY(320,0)formula(C,C,"\texttt{\textasciitilde}", HA,24) { bond(90,~) } +\end{chemistry} +%IK 19.1.2000 end + +\begin{description} +\item[-] Diese Bindungsform entspricht der normalen Bindung, die meisten in den +Formeln verwendet wird. +\item[=, =C, =U] Doppelbindungen k"onnen mit drei verschiedenen Typen gesetzt +werden, die sich in der Lage der einzelnen Bindungen unterscheiden. Die normale +Form ist \verb+=+ und wird eingesetzt, wenn die zweite Bindung im Uhrzeigersinn rechts +von der Hauptbindung liegen soll. Innerhalb von (Benzen-) Ringen ist dies die +Form, die ein ausgewogenes Aussehen aufweist, da die kleineren zweiten Bindungen innerhalb +des Ringes liegen. +\verb+=U+ erzeugt eine zweite Bindung links der Hauptbindung und wird innerhalb von +Ringen benutzt, die gegen den Uhrzeigersinn gezeichnet werden, damit die Bindung +wiederum im Inneren des Ringes liegt. \verb+=C+ schlie"slich zeichnet zwei gleichwertige +Bindungen, die zentriert zu einer gedachten Mittellinie liegen. Sie eignet sich +nicht f"ur Ringbindungen, wird aber benutzt, wenn eine Doppelbindung zu einem +terminalen Atomsymbol f"uhrt. Die Unterschiede der einzelnen Formeln werden in den +folgenden Formeln sichtbar: + +\begin{minipage}{5cm} +\begin{chemistry} +gotoXY(0,0) formula(C,C){ ring(,,H0=2=4=){} } +gotoXY(50,0) formula(C,C){ ring(,,H0=U2=U4=U){} } +gotoXY(100,0) formula(C,C){ ring(,,H0=C2=C4=C){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} +gotoXY(0,0) + formula(C,C){ ring(,,H0=2=4=){} } +gotoXY(50,0) + formula(C,C){ ring(,,H0=U2=U4=U){} } +gotoXY(100,0) + formula(C,C){ ring(,,H0=C2=C4=C){} } +\end{prog} +\end{minipage} + +\item[3] Diese Form entspricht einer Dreifachbindunng. +\item[t, p, \textless\textless] Hiermit wird eine dickere Bindung (\verb+t+), +eine dickere Bindung mit wei"sem Rand (\verb+p+) oder eine sich verbreiternde Bindung +(\verb+<<+) gezeichnet. Die Formen \verb+t+ und \verb+<<+ eignen sich gleicherma"sen +zur Darstellung von Bindungen aus der Papierebene heraus, wie das Beispiel zum +n"achsten Stichwort zeigt. Bindungen mit \verb+t+ sind dar"uberhinaus in +polyzyklischen Systemen geeignet zur Darstellung der r"aumlich aus dem Papier +ragenden Verbr"uckungen. Zur Erh"ohung dieses perspektivischen Eindrucks zeichnet +\verb+p+ noch einen wei"sen Rand um die breitere Bindung. An der folgenden +Verbindung ist dies dargestellt, wobei \verb+p+ nur bei den Bindungen eine +Wirkung zeigt, die andere Bindungen schneiden: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,4,H){} + ring(,2,H){} + ring(,0,H) + { 1: bond(180,t,S; -90,t; -30,t; 0,t,S); } + } + formula(L,R) + { ring(,4,H){} + ring(,2,H){} + ring(,0,H) + { 1: bond(180,t,S; -90,p; -30,t; 0,t,S); } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,4,H){} + ring(,2,H){} + ring(,0,H) + { 1: bond(180,t,S; -90,t; -30,t; 0,t,S); } + } + formula(L,R) + { ring(,4,H){} + ring(,2,H){} + ring(,0,H) + { 1: bond(180,t,S; -90,p; -30,t; 0,t,S); } + } +\end{prog} +\end{minipage} + +Wenn Sie diesen Trick anwenden, m"ussen Sie beachten, da"s die \textit{Reihenfolge} +der Bindungen entscheidend ist, Bindungen mit Aussparungen (Typ \verb+p+) m"ussen +immer \textit{zuletzt} gezeichnet werden! Im obigen Beispiel darf die +Reihenfolge, in der die Ringe gezeichnet werden, nicht ge"andert werden, wenn die +perspektivische Wirkung erhalten bleiben soll. + +\item[\textless., o] Diese Bindungsformen entsprechen einer gestrichelten, sich verbreiternden +Bindung beziehungsweise einer gestrichelten Bindungen und eignen sich alle zur Darstellung +von Bindungen in die Papierebene hinein: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) + { bond(30) + branch { bond(120,<<); bond(60,<.); } + bond(-30) + branch { bond(-120,t); bond(-60,o); } + bond(30) + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) + { bond(30) + branch { bond(120,<<); bond(60,<.); } + bond(-30) + branch { bond(-120,t); bond(-60,o); } + bond(30) + } +\end{prog} +\end{minipage} + +Die fein gepunkteten Linie \verb+o+ eignet sich auch dazu, Bindungen in statu +nascendi oder Wasserstoffbr"uckenbindungen anzudeuten: + +\begin{minipage}{5cm} +\begin{chemistry} +formula() +{ ring(,,H0=2=4=U3o5o) + { 4: bond(r); + 5: bond(r); + } +} +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} +formula() +{ ring(,,H0=2=4=U3o5o) + { 4: bond(r); + 5: bond(r); } +} +\end{prog} +\end{minipage} + +%IK 19.1.2000 begin +\item[\textgreater\textgreater, \textgreater., b] Diese Bindungsformen entsprechen sich verj"ungenden +ausgef"ullten, sich verj"ungenden gestrichelten oder breiten Bindungen und eignen sich zur Darstellung +von Bindungen eines Atom "uber der Papierebene in diese hinein. Die Breite der Bindung vom Typ +\texttt{b} (einstellbar mit dem Parameter \texttt{rBW}) +entspricht der Maximalbreite der sich verbreiternden oder verj"ungenden Bindungen, soda"s +alle drei Formen leicht kombiniert werden k"onnen, ein Beispiel ist die +r"aumliche Wiedergabe nach \textsc{Hayworth}:\index{Hayworth-Wiedergabe} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) + { ring("furanose",0,1<<2b3>>,L) + { 0: atom("O"); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) + { ring("furanose",0,1<<2b3>>,L) + { 0: atom("O"); + } + } +\end{prog} +\end{minipage} + +\item[\textasciitilde] Diese Bindungsformen wird benutzt, wenn die Stereochemie +an einem Atom nicht weiter spezifiziert werden soll oder ein Anomerengemisch +vorliegt, wie ein Beispiel aus der Zuckerchemie zeigt:\index{Hayworth-Wiedergabe} +\index{Anomerenbindung}\index{Bindung!Anomeren-} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) + { ring("furanose",,,L) + { 0: atom("O"); + 1: bond(0,~) atom("OH",L); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) + { ring("furanose",,,L) + { 0: atom("O"); + 1: bond(0,~) atom("OH",L); + } + } +\end{prog} +\end{minipage} +%IK 19.1.2000 end + +\item[s] Diese unsichtbare Bindung kann benutzt werden, um Punkte in der Umgebung +eines Atoms zu erreichen. Ein Beispiel w"are die Numerierung eines Atomger"ustes: +\begin{minipage}{5cm} +\begin{chemistry} +formula(C,C) +{ ring(,,H) + { 0: atom("O"); + 0: bond(r,s) atom("1"); + 1: bond(r,s) atom("2"); + 3: bond(r,s) atom("4"); + } +} +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(C,C) +{ ring(,,H) + { 0: atom("O"); + 0: bond(r,s) atom("1"); + 1: bond(r,s) atom("2"); + 3: bond(r,s) atom("4"); } +} +\end{prog} +\end{minipage} + +Weiterhin k"onnen in einem Ringger"ust einige Bindungen ausgespart werden, wie +etwa das Zyklodekan zeigt: + +\begin{minipage}{5cm} +\begin{chemistry} +formula(C,C) +{ ring(,4,H4s) + { } + ring(,2,H1s) + { } +} +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(C,C) +{ ring(,4,H4s) + { } + ring(,2,H1s) + { } +} +\end{prog} +\end{minipage} + +\item[-\textgreater, \textless-] Diese Bindungsform eignet sich zur Darstellung von Komplexbindungen +mit Angabe des Atoms, das das Elektronenpaar bereitstellt: + +\begin{minipage}{5cm} +\begin{chemistry} +formula(C,C) +{ ring(,,H0<-4->,,5,0) + { 0: atom("Cu", L); + } +} +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(C,C) +{ ring(,,H0<-4->,,5,0) + { 0: atom("Cu", L); } +} +\end{prog} +\end{minipage} + +\end{description} + +%IK 19.1.2000 begin +\subsubsection*{Bindungsl"angen} +Die L"ange der Bindung wird durch die Buchstaben \verb+S+ (short), \verb+N+ +(normal) und \verb+L+ (long) kodiert. Ein Kleinbuchstabe +kodiert eine L"ange, die halb so gro"s wie die des entsprechenden Gro"sbuchstabens ist. +Jeder h"ohere Buchstabe bedeutet eine um 50\% erh"ohte L"ange. +Das mehrfache Erscheinen eines Buchstabens bedeutet, da"s die Bindung um ein +entsprechendes Vielfaches der L"ange dieses Buchstabens verl"angert wird, beispielsweise +bedeutet \verb+NN+ die doppelte Normall"ange. Als Folge hiervon k"onnen einige L"angen auf +mehrere Arten dargestellt werden: \verb+nn+ ist dasselbe wie \verb+N+, \verb+NNN+ dasselbe +wie \verb+LL+. +%IK 19.1.2000 end +Die tats"achliche L"ange der einzelnen +Bindungen ist in den Variablen \verb+rLenS+, \verb+rLenN+ und \verb+rLenL+ +gespeichert ($\to$\verb+set+). Die besondere L"angenangabe \verb+0+ erzeugt +eine Bindung der L"ange Null, was sinnvoll sein kann, wenn Sie ein allgemeines +Makro geschrieben haben und eine der Bindungen nicht immer vorhanden sein soll. + + +\subsection*{r/t/b/l/v-Form} +\index{Symbolische Winkel}\index{Winkel!symbolische}\index{bond!Winkel}% +Diese Syntax ist mit der Normalform in allen +Punkten identisch, lediglich die Winkelangabe ist abweichend. Die Syntax gibt +vor allem eine Hilfestellung beim Ansatz von Seitenketten an Ringsysteme und ist +demzufolge innerhalb eines \verb+ring+- oder \verb+vertex+"=Befehls am +sinnvollsten einsetzbar. +Die Buchstaben stellen dann eine symbolische Winkelangabe dar, deren konkreter +Wert vom Ringsystem abh"angig ist. +\begin{description} +\item[\texttt{r}] Eine radiale Bindung, also eine Bindung, +deren Richtung durch die Gerade Zentrum-Ringatom bestimmt ist. + +\item[\texttt{t}, \texttt{b}] Winkel f"ur Bindungen ober- und unterhalb der +Papierebene (top und bottom). Besonders beim Ringtyp \verb+chair+ und verschiedenen +Konformerenger"usten ist diese Bedeutung offensichtlich, bei rein planaren +Formeln (ebene Ringe) werden f"ur diese Bindungen h"aufig die Verl"angerungen +der an das Ringatom ansto"senden beiden Kanten verwendet. +Welche Winkel f"ur diese Variante tats"achlich benutzt werden, wird in Form +von schematischen Formeln bei der Besprechung der einzelnen Ringe (Befehl +\verb+ring+ und Vorstellung der Bibliotheken) gezeigt. + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H,,5,90) + { 0: bond(r); + 2: bond(t,t); + 2: bond(b,o); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,,5,90) + { 0: bond(r); + 2: bond(t,t); + 2: bond(b,o); } + } +\end{prog} +\end{minipage} + +\item[\texttt{v(<n>)}] Winkel, unter dem die Bindung vom Ringatom mit der +Nummer \verb+<n>+ zum n"achsten Ringatom gezeichnet wird, entspricht also +dem Winkel der Ringkante \verb+<n>+. + +\item[\texttt{l}] Entspricht dem Winkel, unter dem die letzte Bindung gezeichnet +wurde. +\end{description} + +Diese Grundwinkel k"onnen durch verschiedene Symbole modifiziert werden, die in +dieser Reihenfolge auftreten und kombiniert werden k"onnen: +\begin{description} +\item[\texttt{/}] Diese Angabe verwandelt den Winkel eines \verb+r+-, \verb+t+- +oder \verb+b+-Winkels in seinen Komplement"arwinkel. Dies ist der Winkel, der +dazu f"uhrt, da"s eine Kette mit der Winkelfolge \verb+r r/ r r/ r+ in Zickzackform +verl"auft und sich dabei an der horizontalen respektive vertikalen Koordinatenachse +orientiert. Der Innenwinkel der Knickstellen entspricht dann stets 60\textdegree. + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring() + { 1: bond(r; r/; r; r/); + 2: bond(r; r/; r; r/); + 3: bond(r; r/; r; r/); + 4: bond(r; r/; r; r/); + 5: bond(r; r/; r; r/); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring() + { 1: bond(r; r/; r; r/); + 2: bond(r; r/; r; r/); + 3: bond(r; r/; r; r/); + 4: bond(r; r/; r; r/); + 5: bond(r; r/; r; r/); } + } +\end{prog} +\end{minipage} + +\item[\texttt{t}] Hiermit erzeugen Sie einen Winkel, der dem \verb+/+-Winkel +gerade entgegengesetzt ist und so eine Verzweigungsbindung hervorbringt. Dieser +Winkel tritt somit "ublicherweise innerhalb von \verb+branch+ auf. In der +Kombination \verb+/t+ erhalten Sie den Abzweigwinkel zur "`anderen"' Seite der +Zickzackkette: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring() + { 1: bond(r) branch{ bond(rt); } + bond(r/) branch{ bond(r/t); } + bond(r); + 3: bond(r) branch{ bond(rt); } + bond(r/) branch{ bond(r/t); } + bond(r); + 4: bond(r) branch{ bond(rt); } + bond(r/) branch{ bond(r/t); } + bond(r); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring() + { 1: bond(r) branch{ bond(rt); } + bond(r/) branch{ bond(r/t); } + bond(r); + 3: bond(r) branch{ bond(rt); } + bond(r/) branch{ bond(r/t); } + bond(r); + 4: bond(r) branch{ bond(rt); } + bond(r/) branch{ bond(r/t); } + bond(r); } + } +\end{prog} +\end{minipage} + +\item[\texttt{+}, \texttt{-}] Diese Zeichen k"onnen mehrfach auftreten und +erh"ohen beziehungsweise vermindern den Zeichenwinkel um jeweils 60\textdegree. +Dies ist der "ubliche Winkel von Alkanen in Zickzackform oder der Hauptwinkel +bei Sechsringen. Die Wirkung entspricht einer Drehung aus der augenblicklichen +Richtung nach links beziehungsweise nach rechts. Sie erzeugen damit "Anderungen +in der Kettenrichtung oder Isopropylverzweigungen: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring() + { 2: bond(r) branch { bond(r+); bond(r-); }; + 3: bond(r) branch { bond(r+); bond(r-); }; + 5: bond(r) branch { bond(r+); bond(r-); }; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring() + { 2: bond(r) branch { bond(r+); bond(r-); }; + 3: bond(r) branch { bond(r+); bond(r-); }; + 5: bond(r) branch { bond(r+); bond(r-); }; + } + } +\end{prog} +\end{minipage} + +F"ur l"angere Ketten mit Methylverzweigung ist die Bestimmung des +Abzweigwinkels mit \verb+rt+ oder \verb+r/t+ besser geeignet. + +\item[\texttt{|}] Dieses Zeichen spiegelt die Bindung an der vertikalen +Achse. Sie k"onnen so einfach symmetrisch gebaute Molek"ule erzeugen: + +\begin{minipage}{5cm} +\begin{chemistry} +formula(L,R) +{ ring() + { 4: bond(r; r+; r|) + ring(,0,,,,r){ 3: bond(r); }; + + } +} +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(L,R) +{ ring() + { 4: bond(r; r+; r|) + ring(,0,,,,r) + { 3: bond(r); }; + } +} +\end{prog} +\end{minipage} +\end{description} + +Es ist m"oglich, eine Summe aus einem konkreten Winkel \verb+<phi>+ und dem +durch die aufgef"uhrten symbolischen Angaben erhaltenen Winkel zu bilden, um +zum Beispiel um 10\textdegree{} von einer radialen Bindung abzuweichen. Der +Operator \verb-+- bildet die gew"ohnliche Summe der Winkel, \verb+-+ dagegen +liefert die Summe aus dem konkreten Winkel und der dem symbolischen Winkel +\textit{entgegengesetzten} Richtung. + +\verb+-+ kann auch ohne konkrete Zahlangabe +benutzt werden, um Bindungen entgegen einer Richtung zu zeichnen: + +\begin{minipage}{5cm} +\begin{chemistry} +formula(L,R) +{ ring() + { 5: bond(r) atom("N=N",L,R) bond(-r|) + ring(,0,,,,r){ 3: bond(r) atom("N",C,R) atom("H$_2$",L); }; + + } +} +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(L,R) +{ ring() + { 5: bond(r) atom("N=N",L,R) bond(-r|) + ring(,0,,,,r) + { 3: bond(r) atom("N",C,R) + atom("H$_2$",L); }; + } +} +\end{prog} +\end{minipage} + +Eine ausf"uhrliche Besprechung der einzelnen Varianten sowie zahlreiche +Beispiele sind im Tutorial, Abschnitt~\ref{symbolwinkel} gegeben. Es folgt +hier eine kurze Zusammenfassung einiger Richtungen, die durch Kombination +verschiedener Winkelsymbole erhalten werden k"onnen. + +\begin{chemistry} +formula(L,R) +{ ring(,,H,,5,90) + { 1: bond(r,s,NN) + branch { bond(r,->) atom("\texttt{r}",L); + bond(-r,->) atom("\texttt{-r}",R); + bond(r|,->) atom("\texttt{r|}",R); + bond(-r|,->) atom("\texttt{-r|}",L);}; + 2: bond(r,s,NN) + branch { bond(r,->) atom("\texttt{r}",TL); + bond(r+,->) atom("\texttt{r+}",L); + bond(-r+,->) atom("\texttt{-r+}",R); + bond(r-,->) atom("\texttt{r-}",TR); + bond(-r-,->) atom("\texttt{-r-}",BL);}; + 3: bond(r,s,NN) + branch { bond(r,->) atom("\texttt{r}",TR); + bond(r/,->) atom("\texttt{r/}",TL); + bond(r\,->) atom("\texttt{r\textbackslash}",BR); + bond(-r\,->) atom("\texttt{-r\textbackslash}",BL); + bond(-r/,->) atom("\texttt{-r/}",BR);}; + } +} +space(R) space(R) space(R) formula(L,R) +{ ring(,,H,,,90) + { 4: bond(r,s,NN) + branch { bond(r,->) atom("\texttt{r}",TR); + bond(-r,->) atom("\texttt{-r}",BL); + bond(r|,->) atom("\texttt{r|}",TL); + bond(-r|,->) atom("\texttt{-r|}",BR);}; + 5: bond(r,s,NN) + branch { bond(r,->) atom("\texttt{r}",BR); + bond(r+,->) atom("\texttt{r+}",TR); + bond(-r+,->) atom("\texttt{-r+}",BL); + bond(r-,->) atom("\texttt{r-}",BL); + bond(-r-,->) atom("\texttt{-r-}",TL);}; + 2: bond(r,s,NN) + branch { bond(r,->) atom("\texttt{r}",TL); + bond(r/,->) atom("\texttt{r/}",BL); + bond(r\,->) atom("\texttt{r\textbackslash}",TL); + bond(-r\,->) atom("\texttt{-r\textbackslash}",BL); + bond(-r/,->) atom("\texttt{-r/}",TR);}; + } +} +\end{chemistry} + +Zu Beginn einer Formel werden diese symbolischen Angaben mit Defaultwinkeln +assoziiert, und zwar 30\textdegree{} f"ur \verb+r+, 90\textdegree{} f"ur +\verb+t+ und -90\textdegree{} f"ur \verb+b+. Sie k"onnen diese Angaben somit +auch au"serhalb eines Ringsystems verwenden: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { bond(t; r; r/; r,=; r/; b) } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { bond(t; r; r/; r,=; r/; b) } +\end{prog} +\end{minipage} + +Um die Startwinkel zu ver"andern, k"onnen Sie $\to$\verb+set+ einsetzen: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { set("iAngleR",30) + set("iAngleT",60) + set("iAngleB",-60) + bond(t; r; r/; r,=; r/; b) + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { set("iAngleR",30) + set("iAngleT",60) + set("iAngleB",-60) + bond(t; r; r/; r,=; r/; b) + } +\end{prog} +\end{minipage} + + +\subsection*{\texttt{\#}-Form} +Die Form mit \verb+#<n>+ (auch als \verb+#+-Syntax bezeichnet) +dient zur Erzeugung einer Bindung, deren Richtung und +L"ange nicht spezifiziert wird, sondern die zu einem zuvor mit \verb+saveXY+ +gespeicherten Atom f"uhrt. Sie k"onnen damit das aktuelle Atom mit dem Atom +\verb+<n>+ verbinden. Beispiele sind bei $\to$\verb+saveXY+ und +$\to$\verb+restoreXY+ zu finden. \index{Verbindungslinie} + + +\subsection*{Verkettete Bindungslisten} +Die Bindungsbeschreibungen mehrerer \verb+bond+"=Befehle k"onnen, durch +Semikola getrennt, in einem einzigen \verb+bond+"=Kommando zusammengefa"st +werden und dadurch viel Schreibarbeit sparen. Es sind dabei alle Syntaxvarianten +sowie Kombinationen m"oglich. Einige "Aquivalenzen: +\begin{prog} +bond(30) bond(0,=,L) bond(-30) bond(30) + == bond(30; 0,=,L; -30; 30) + +bond(r) bond(r/) bond(r) + == bond(r;r/;r) +\end{prog} + +% +% +\newpage\subsection{bracket}\index{bracket}\index{Befehle!bracket} +\begin{prog} +{formula | multiline} bracket() | bracket([) | bracket(]) +\end{prog} +Mit Hilfe dieses Befehls f"ugen Sie eckige Klammern um die letzte mit +\verb+formula+ erzeugte Formel oder mit \verb+multiline+ erzeugten Formelblock. +Wird dieser Befehl nach einem anderen als den angegebenen Kommandos ausgef"uhrt, +k"onnen die Ergebnisse von den Erwartungen abweichen! +Sie k"onnen angeben, ob eine linke oder rechte Klammer gew"unscht wird oder +ob --~mit einer leeren Parameterliste~-- beide Klammern erscheinen sollen. +Die Klammern dienen vor allem zum Zusammenfassen mesomerer Grenzstrukturen +oder eines Zwischenproduktes (-gemisches). + +Um N"aheres "uber die Klammersetzung in komplexen Zusammenh"angen zu erfahren, +lesen Sie bitte Abschnitt~\ref{sec:multiline} des Tutorials. + + +% +% +\newpage\subsection{branch}\index{branch}\index{Befehle!branch}\index{Verzweigung!in Formel} +\begin{prog} +branch{ <aliste_1>; + <aliste_2>; + ... + } +\end{prog} +Mit diesem Befehl k"onnen Sie ausgehend von der aktuellen Position, +Verzweigungen aufbauen. Jede Formelkette \verb+<aliste>+ beginnt aufs +Neue am Verzweigungspunkt. Als Beispiel m"ogen folgende Formeln dienen, in denen +vom zentralen Kohlenstoffatom je drei Ketten abzweigen. Da der Befehl nach seinem +Abschlu"s den Startpunkt unver"andert l"a"st, m"ussen nur zwei Ketten im Rumpf +von \verb+branch+ formuliert werden: +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { atom("Cl") bond(30,,L) + branch { bond(90,,L) atom("H"); + bond(-20,<<,L) atom("D"); + } + bond(-70,<.,L) atom("Br") + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { atom("Cl") bond(30,,L) + branch { bond(90,,L) atom("H"); + bond(-20,<<,L) atom("D"); + } + bond(-70,<.,L) atom("Br") + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { atom("Cl") bond(30,,L) + branch { bond(90,,L) atom("H"); + bond(-20,<<,L) atom("Br"); + } + bond(-70,<.,L) atom("D") + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { atom("Cl") bond(30,,L) + branch { bond(90,,L) atom("H"); + bond(-20,<<,L) atom("Br"); + } + bond(-70,<.,L) atom("D") + } +\end{prog} +\end{minipage}\end{fullpage} + +Dieser Befehl eignet sich durch seine hierarchisch-rekursive Arbeitsweise +hervorragend f"ur strukturiert denkende Mitmenschen; geh"oren Sie dagegen zu +den Freigeistern, wird Ihnen die M"oglichkeit, mit $\to$\verb+saveXY+ Punkte +zu speichern und sp"ater darauf zur"uckzukommen ($\to$\verb+restoreXY+, +$\to$\verb+bond+), sehr willkommen sein, da so Verzweigungen ohne zus"atzliche +Schachtelungsebenen, daf"ur mit hintereinander auftretenden linearen Abschnitten, +simuliert werden. + + +% +% +\newpage\subsection{joinh}\index{joinh}\index{Befehle!joinh} +\begin{prog} +joinh(<n>, <pos>) +{ <rliste_1>; + ... + <rliste_n>; +} + +<pos> := L | C | R +\end{prog} +Der Befehl dient zum Zusammenf"uhren von \verb+<n>+ horizontal laufenden +Reaktionsketten. Die einzelnen Ketten werden so angeordnet, da"s sie in einem +gleichen Abstand "ubereinander verlaufen. Der Parameter \verb+<pos>+ +legt fest, ob sie dabei linksb"undig, zentriert oder rechtsb"undig zueinander +stehen. Eventuell auftretende Formelbeschriftungen werden dabei mit einem +konstanten Abstand von der Mittellinie gesetzt, soda"s der vertikale Mindestabstand +dem Wert des Parameters \verb+rTextSep+ entspricht. Aus diesem Grunde d"urfen +beschriftete Formeln \textit{keine} Abstandsparameter besitzen! Formeln, die +keine Beschriftung aufweisen, beeinflu"sen durch ihre Gr"o"se den Textabstand nicht. + +Der Anschlu"spunkt f"ur weiterf"uhrende Reaktionspfeile liegt auf der +rechten Seite in der Mitte des Formelblockes. Das nachfolgende Schema zeigt +als Beispiel eine Synthese, bei der zwei getrennte Reaktionsketten zum +Addukt zusammengef"uhrt werden. Typischerweise folgt nach \verb+joinh+ ein +\verb+arrow+-Befehl, da \verb+joinh+ keine Pfeilspitzen zeichnet (die beim +Ineinanderschachteln mehrerer \verb+joinh+"=Befehle hinderlich w"are). Durch +die Positionierung \verb+L+ beginnen alle Teilketten linksb"undig: +\begin{prog} + joinh(2,L) + { % upper line + formula(L,R,"Propions""aure"){ bond(30;-30;30) atom("COOH",L) } + arrow(,12){} + formula(L,R){ bond(30;-30;30) atom("COCl",L) } + ; + % lower line + formula(L,R,"Benzen"){ ring(){} } + ; + } + arrow(,12){} + formula(L,R,"Propionylbenzen",HR,24) + { ring() + { 4: bond(r) branch{ bond(rt,=C) atom("O"); } + bond(r/;r); } + } +\end{prog} +\enlargethispage{3\baselineskip} + +\begin{chemistry}[dh] + joinh(2,L) + { % upper line + formula(L,R,"Propions""aure") + { bond(30;-30;30) atom("COOH",L) } %// 20-01-2000 IK + arrow(,12){} + formula(L,R) + { bond(30;-30;30) atom("COCl",L) } %// 20-01-2000 IK + ; + % lower line + formula(L,R,"Benzen") + { ring(){} } + ; + } + arrow(,12){} + formula(L,R,"Propionylbenzen",HR,24) + { ring() + { 4: bond(r) branch{ bond(rt,=C) atom("O"); } %// 20-01-2000 IK + bond(r/;r); } + } +\end{chemistry} + + +% +% +\newpage\subsection{joinv}\index{joinv}\index{Befehle!joinv} +\begin{prog} +joinv(<n>, <pos>) +{ <rliste_1>; + ... + <rliste_n>; +} + +<pos> := T | C | B +\end{prog} + +"Ahnlich $\to$\verb+joinh+ f"ur horizontale Ketten, f"uhrt dieser Befehl \verb+<n>+ +vertikal von oben nach unten laufende unabh"angige Reaktionsketten an einem +Punkt in der Mitte der Unterkante des gesamten Blockes zusammen, von dem aus +ein Reaktionspfeil nach unten angesetzt werden kann. Die einzelnen Ketten +werden gem"a"s dem Parameter \verb+<pos>+ mit ihren Oberkanten, Mitten oder +Unterkanten zueinander ausgerichtet. Die einfache Anwendung des Befehls +erfolgt analog zu $\to$\verb+joinh+, das dortige Beispiel pr"asentiert sich +in der vertikalen Form verm"oge \verb+T+ b"undig zur oberen Kante: + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry}[dv] + joinv(2,T) + { % left line + formula(T,B,"Propions""aure",V,24) + { bond(30;-30;30) atom("COOH",L) } + arrow(-90,12){} + formula(T,B,"Propionylchlorid",V,24) + { bond(30;-30;30) atom("COCl",L) } + ; + + % right line + formula(T,B,"Benzen",V,24) + { ring(){} } + ; + } + + arrow(-90){} + + formula(T,B,"Propionylbenzen",V,24) + { ring() + { 4: bond(r) branch{ bond(rt,=C) atom("O"); } + bond(r/;r); } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + joinv(2,T) + { % left line + formula(T,B,"Propions""aure",V,24) + { bond(30;-30;30) atom("COOH",L) } + arrow(-90,12){} + formula(T,B,"Propionylchlorid",V,24) + { bond(30;-30;30) atom("COCl",L) } + ; + + % right line + formula(T,B,"Benzen",V,24) + { ring(){} } + ; + } + + arrow(-90){} + + formula(T,B,"Propionylbenzen",V,24) + { ring() + { 4: bond(r) branch{ bond(rt,=C) atom("O"); } + bond(r/;r); } + } +\end{prog} +\end{minipage}\end{fullpage} + + + +% +% +\newpage\subsection{emove}\index{emove}\index{Befehle!emove} +\begin{prog} +emove(#<i>, <iAngle>, <iCtrl>, #<j>, <jAngle>, <jCtrl>) +\end{prog} +(Nur mit PostScript-Ausgabe verf"ugbar!) +Der Befehl erzeugt kleine gerade oder gebogene Pfeile, mit denen Wanderungsbewegungen +von Elektronen dargestellt werden. Pfeile k"onnen innerhalb einer Formel +verlaufen oder Punkte in verschiedenen Formeln miteinander verbinden. +Der Befehl \verb+emove+ selbst mu"s wie \verb+formula+ oder \verb+arrow+ +au"serhalb eines Formelrumpfes stehen. + +Der Start- und Endpunkt der Pfeile wird von Punkten gebildet, die mit Hilfe +zweier \verb+saveXY+"=Befehle gespeichert wurden, die zugeordnete Nummer tritt +hier als Parameter \verb+<i>+ beziehungsweise \verb+<j>+ in Erscheinung. +Es wird ein Abstand der Gr"o"se \verb+rEmove+ zwischen Pfeil und spezifiziertem +Punkt eingef"ugt, damit der Pfeil nicht direkt an der Bindung klebt. +Die genaue Gestalt der Pfeile wird durch die beiden Winkelangaben \verb+<iAngle>+ +und \verb+<jAngle>+ sowie zwei reelle Zahlen \verb+<iCtrl>+ und \verb+<jCtrl+ +bestimmt. Die Winkel geben an, unter welchem Winkel Pfeilende und -spitze die +spezifizierten Punkten verlassen beziehungsweise erreichen. Diese Winkel sind +den Angaben bei \verb+bond+ analog. Die Linien, die in Verl"angerung die +Start- und Endpunkte unter den gegebenen Winkeln verlassen, k"onnen als Tangenten +an den Pfeilbogen angesehen werden. Auf ihnen liegen, in den Abst"anden +\verb+<iCtrl>+ beziehungsweise \verb+<jCtrl>+, zwei Kontrollpunkte. + +Die Menge der Start-, End- sowie der beiden Kontrollpunkte steuert dann den +genauen Verlauf eines PostScript-Splines (kubischer Spline), an dessen Ende eine +kleine Pfeilspitze aufgesetzt ist. + +Will man eine konkrete Elektronenbewegung zeichnen, ist die Wahl der Winkel +meist kein Problem, da sie durch die geplanten Aus- und Einfallwinkel bestimmt +werden. Fingerspitzengef"uhl und Erfahrung erfordert dagegen die Wahl der +Kontrollparameter, da sehr leicht zu krumme oder zu gerade oder falsch gebogene +B"ogen zustandekommen. + +Einige Beispiele sollen den Einflu"s der Kontrollparameter zeigen: +\begin{prog} + formula(L,R) + { saveXY(#1,30,n) bond(30,=) + saveXY(#3,-30,n) bond(-30) + saveXY(#2,30,n) bond(30,=) + } + emove(#1,90,1,#2,120,1) + emove(#1,-60,1,#3,-120,1) + + emove(#1,90,5,#2,120,5) + emove(#1,-60,5,#3,-120,5) + + emove(#1,90,10,#2,120,10) + emove(#1,-60,10,#3,-120,10) + + emove(#1,90,20,#2,120,10) + emove(#1,-60,20,#3,-120,20) +\end{prog} + +\begin{chemistry} + formula(L,R) + { saveXY(#1,30,n) bond(30,=) + saveXY(#3,-30,n) bond(-30) + saveXY(#2,30,n) bond(30,=) + } + emove(#1,90,1,#2,120,1) + emove(#1,-60,1,#3,-120,1) + + formula(L,R) + { saveXY(#1,30,n) bond(30,=) + saveXY(#3,-30,n) bond(-30) + saveXY(#2,30,n) bond(30,=) + } + emove(#1,90,5,#2,120,5) + emove(#1,-60,5,#3,-120,5) + + formula(L,R) + { saveXY(#1,30,n) bond(30,=) + saveXY(#3,-30,n) bond(-30) + saveXY(#2,30,n) bond(30,=) + } + emove(#1,90,10,#2,120,10) + emove(#1,-60,10,#3,-120,10) + + formula(L,R) + { saveXY(#1,30,n) bond(30,=) + saveXY(#3,-30,n) bond(-30) + saveXY(#2,30,n) bond(30,=) + } + emove(#1,90,20,#2,120,10) + emove(#1,-60,20,#3,-120,20) +\end{chemistry} + +Sie erkennen an den Beispielen zweierlei: a) der Einflu"s der Kontrollparameter +auf die Kurvenkr"ummung ist umso st"arker, je gr"o"ser diese sind, das hei"st +je weiter entfernt die Kontrollpunkte sind. Die vier Steuerungspunkt bilden ein +Viereck, innerhalb dessen die Splinekurve vollst"andig liegt, wobei jeder +Kontrollpunkt die Kurve gleichsam an sich ziehen m"ochte. Je weiter er entfernt +ist, desto mehr wird auch die Kurve in seine Richtung gebogen. Am vierten Beispiel +k"onnen Sie sehen, da"s auf diese Weise sogar Verschlingungen entstehen k"onnen. +b) Die meisten +Startpunkte von Elektronensplines liegen in der Mitte von Bindungen. Hier +vereinfacht der Einsatz der erweiterten \verb+saveXY+"=Syntax die Formelbeschreibung +erheblich, da mit nur zwei Befehlen der Bindungsmittelpunkt gesichert und die +Bindung selbst gezeichnet werden kann. Zur Angabe der halben Bindungsl"ange +wird die L"angenangabe \verb+n+ statt \verb+N+ bei normalen Bindungen eingesetzt. +Im Tutorial, Abschnitt~\ref{sec:emove}, werden konkrete Anwendungsf"alle +beschrieben. + +% +% +\newpage\subsection{fbox}\index{fbox}\index{Befehle!fbox} +\begin{prog} +{formula | multiline} fbox +\end{prog} + +Mit diesem Befehl erzeugen Sie einen Rahmen um die zuletzt mit \verb+formula+ +gezeichnete Formel oder mit \verb+multiline+ erzeugten Formelblock. + +N"aheres "uber die Rahmung komplexer Zusammenh"ange ist in +Abschnitt~\ref{sec:multiline} des Tutorials zu erfahren. + +% +% +\newpage\subsection{formula}\index{formula}\index{Befehle!formula} +\begin{prog} +formula(<pos>, <Cpos>, ["<Text>", HA|HR|V, <dy>]) +{ <fliste> } +[ nospace ] + +<pos> := C | L | R | T | B | TL | TR | BL | BR +<Cpos> := C | L | R | T | B | TL | TR | BL | BR + +Defaults: <pos> = L + <Cpos> = R +\end{prog} +Dies ist der zentrale Befehl des Chemiepaketes. Mit ihm bilden Sie anhand +grundlegender Elemente Formeln, die mit diesem Befehl zu einer festen Einheit +verwandelt werden, die automatisch bez"uglich weiterer Formeln plaziert +wird und in Zusammenhang mit Pfeilen zu Reaktionsschemata f"uhrt. Auch weitere +abstraktere Plazierungsbefehle wie $\to$\verb+multiline+ oder $\to$\verb+joinh+ +erfordern Formeln als Basis. + +Die Formel selbst wird im Rumpf des Befehls \verb+<fliste>+ durch eine Folge +von Grundelementen ($\to$\verb+atom+, $\to$\verb+bond+, $\to$\verb+ring+, +$\to$\verb+branch+) gebildet. Diese Einheit wird so plaziert, da"s sie in +der Relation \verb+<pos>+ zum Startpunkt steht. Der Anschlu"spunkt f"ur die +folgenden Formeln wird durch den Parameter \verb+<Cpos>+ bestimmt. Die +Bedeutung der Parameter wird im Tutorial detailliert gezeigt. + +Normalerweise wird nach einer Formel in der Richtung des Anschlu"spunktes +ein Zwischenraum gesetzt, damit die einzelnen Elemente nicht direkt +aneinanderh"angen. Ist ebendies beabsichtigt, f"ugen Sie unmittelbar +nach \verb+formula+ den Befehl \verb+nospace+ ein. +\index{Befehle!nospace}\index{nospace} + + +% +% +\newpage\subsection{gotoXY}\index{gotoXY}\index{Befehle!gotoXY} +\begin{prog} +gotoXY([<x>] [, [<y>]]) + +Defaults: aktuelle x- und y-Werte +\end{prog} +Mit diesem Befehl kann der aktuelle Punkt auf einen bestimmten +absoluten Punkt gesetzt werden. Dies widerspricht zun"achst der Forderung +nach einer selbst"andigen Ausrichtung aller Elemente eines Schemas, kann +aber sinnvoll sein, wenn Sie Formeln an festen Stellen erscheinen lassen +wollen, unabh"angig vom Zufall der jeweiligen Gr"o"se, etwa in einer +tabellarischen Anordnung: + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry}[gotoxy1] + gotoXY(0,0) + formula(C,C,"Pyrrol",HA,36) + { ring("cpentane",,1=3=) + { 0: atom("N") bond(r) atom("H"); + } + } + gotoXY(50,0) + formula(C,C,"Pyrrolin",HA,36) + { ring("cpentane",,1=) + { 0: atom("N") bond(r) atom("H"); + } + } + + gotoXY(0,100) + formula(C,C,"Imidazol",HA,36) + { ring("cpentane",,1=3=) + { 0: atom("N") bond(r) atom("H"); + 2: atom("N"); + } + } + gotoXY(50,100) + formula(C,C,"Imidazolin",HA,36) + { ring("cpentane",,3=) + { 0: atom("N") bond(r) atom("H"); + 2: atom("N") bond(r) atom("H"); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{.5\textwidth} +\begin{prog} +\begin{chemistry}[gotoxy1] + gotoXY(0,0) + formula(C,C,"Pyrrol",HA,36) + { ring("cpentane",,1=3=) + { 0: atom("N") bond(r) atom("H"); } + } + gotoXY(50,0) + formula(C,C,"Pyrrolin",HA,36) + { ring("cpentane",,1=) + { 0: atom("N") bond(r) atom("H"); } + } + gotoXY(0,100) + formula(C,C,"Imidazol",HA,36) + { ring("cpentane",,1=3=) + { 0: atom("N") bond(r) atom("H"); + 2: atom("N"); } + } + gotoXY(50,100) + formula(C,C,"Imidazolin",HA,36) + { ring("cpentane",,3=) + { 0: atom("N") bond(r) atom("H"); + 2: atom("N") bond(r) atom("H"); } + } +\end{chemistry} +\end{prog} +\end{minipage}\end{fullpage} + +Eine relative Anordnung wird durch den Einsatz des Befehls $\to$\verb+shiftXY+ +erm"oglicht. + + +% +% +\newpage\subsection{multiline}\index{multiline}\index{Befehle!multiline} +\begin{prog} +multiline(<n> [, [<iPos>] [, [<pos>] [, [<cPos>]]]] ) +{ <rliste_1>; + ... + <rliste_n>; +} + +<iPos> := L | C | R +<pos> := C | L | R | T | B | TL | TR | BL | BR +<Cpos> := C | L | R | T | B | TL | TR | BL | BR + +Defaults: <iPos> = L + <pos> = L + <cPos> = R +\end{prog} +Der Befehl dient dazu, \verb+<n>+ Zeilen mit Formeln oder Reaktionsketten +"ubereinander zu setzen, wobei zwischen den einzelnen Zeilen ein konstanter +Abstand verbleibt. Die einzelnen Zeilen werden gem"a"s \verb+<iPos>+ linksb"undig, +mittig oder rechtsb"undig zueinander ausgerichtet. Der \verb+<n>+-zeilige +Block als Ganzes wird gem"a"s \verb+<pos>+ auf den aktuellen Punkt ausgerichtet, +der Anschlu"spunkt f"ur folgende Formeln gem"a"s \verb+<cPos>+ bestimmt +("ahnlich dem Positionierungsverfahren f"ur \verb+formula+). +Beschriftungen von Formeln werden in einem selbst"andig berechneten, konstanten +Abstand gesetzt, soda"s alle Texte einer Zeile in gleicher H"ohe aufscheinen. +Sie d"urfen innerhalb der beschrifteten \verb+formula+"=Befehle keine +Abstandsangaben f"ur den Textparameter vorgeben! + +Im einfachsten Falle wird der Befehl benutzt, um l"angere Reaktionsschemata +auf mehrere Zeilen aufzuteilen oder mehrere kurze Ketten "ubereinanderzusetzen: + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + multiline(3,L) + { formula(L,R){ bond(30; -30,=;30) } + arrow(){} + formula(L,R){ bond(30; -30;30) } + ; + formula(L,R){ ring(){} } + arrow(){} + formula(L,R){ ring(,,H0=2=){} } + ; + formula(L,R){ bond(0; 0,3; 0) } + arrow(){} + formula(L,R){ bond(30;0,=;-30) } + ; + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{.5\textwidth} +\begin{prog} +\begin{chemistry} + multiline(3,L) + { formula(L,R){ bond(30; -30,=;30) } + arrow(){} + formula(L,R){ bond(30; -30;30) } + ; + formula(L,R){ ring(){} } + arrow(){} + formula(L,R){ ring(,,H0=2=){} } + ; + formula(L,R){ bond(0; 0,3; 0) } + arrow(){} + formula(L,R){ bond(30;0,=;-30) } + ; + } +\end{chemistry} +\end{prog} +\end{minipage}\end{fullpage} + +Der Spezialfall \verb+<n>+ gleich Eins kann jedoch eingesetzt werden, um mehrere +Formeln als Einheit zu betrachten und zu plazieren, einzurahmen oder als +Verzweigung dienen zu lassen. Lesen Sie hierzu Abschnitt~\ref{sec:multiline} +des Tutorials. + + + +% +% +\newpage\subsection{orbital}\index{orbital}\index{Befehle!orbital} +\begin{prog} +orbital([<iAngle>] [, [<rWeight>]]) + +Default: + <rWeight> = 1 +\end{prog} +(Derzeit nur mit einem PostScript-Ausgabeformat!) +Mit Hilfe dieses Befehls k"onnen Orbitallappen oder -keulen dargestellt werden, +wie Sie gelegentlich zur Illustration der Vorg"ange bei Zykloadditionen +verwendet werden. Der Parameter \verb+<iAngle>+ ist der Winkel, den die L"angsachse +der Keule und die positive x-Achse einschlie"sen, \verb+<rWeight>+ ist ein +Skalierungsfaktor, der die Gr"o"se des Orbitals angibt. Die obere und die untere +H"alfte des Orbitals unterscheiden sich durch ihren Grauwert. +Einige Beispiele: + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { orbital(90,2) bond(30) + orbital(-90,1) bond(-30) + orbital(90,0.5) bond(30) + orbital(-90,1) bond(-30) + orbital(90,2) + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { orbital(90,2) bond(30) + orbital(-90,1) bond(-30) + orbital(90,0.5) bond(30) + orbital(-90,1) bond(-30) + orbital(90,2) + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + multiline(1) + { formula(L,R) + { orbital(90,1) bond(135,=) + orbital(-90,1) bond(45) + orbital(-90,1) bond(0,=) orbital(90,1) + } + shiftXY(12,0) + formula(L,R) + { orbital(90,1) bond(45,=C) + orbital(90,1) + }; + } + arrow(){} + formula(L,R) + { ring(,,H1=) + { 1: orbital(-110,1); + 2: orbital(-110,1); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + multiline(1) + { formula(L,R) + { orbital(90,1) bond(135,=) + orbital(-90,1) bond(45) + orbital(-90,1) bond(0,=) orbital(90,1) + } + shiftXY(12,0) + formula(L,R) + { orbital(90,1) bond(45,=C) orbital(90,1) } + ;} + arrow(){} + formula(L,R) + { ring(,,H1=) + { 1: orbital(-110,1); + 2: orbital(-110,1); } + } +\end{prog} +\end{minipage}\end{fullpage} + + + + +% +% +\newpage\subsection{restore}\index{restore}\index{Befehle!restore} +\begin{prog} +restore(#<n>) +\end{prog} + +Mit diesem Befehl wird der unter der ganzen Zahl \verb+<n>+ +gespeicherte Parametersatz reaktiviert ($\to$\verb+save+). + + +% +% +\newpage\subsection{restoreXY}\index{restoreXY}\index{Befehle!restoreXY} +\index{Naturstoffe}\index{Ringe!irregul""ar}\index{Polyzyklen}\index{Stereodarstellung} +\begin{prog} +restoreXY(#<n>) +\end{prog} +Mit diesem Befehl wird der aktuelle Punkt auf die zuvor mit $\to$\verb+saveXY+ +unter der ganzen Zahl \verb+<n>+ gespeicherte Position gesetzt. Sie k"onnen so +Verzweigungen in einer Struktur erreichen, ohne wie bei $\to$\verb+branch+ +rekursiv denken zu m"ussen (sozusagen "`wilde"' Verzweigungen:-) ). Beispiele: +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"Dimethyl-zyklopentan",HA,36) + { saveXY(#1) bond(170; -160; -10,t; 60,t,L) + saveXY(#2) bond(#1) + restoreXY(#2) bond(30) restoreXY(#2) bond(150) + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"Dimethyl-zyklopentan",HA,36) + { saveXY(#1) bond(170; -160; -10,t; 60,t,L) + saveXY(#2) bond(#1) + restoreXY(#2) bond(30) restoreXY(#2) bond(150) + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"Bizyklo[2.2.2]oktan",HA,36) + { bond(30,t,L) saveXY(#1) bond(-30,t,L; 60; 150,,L) + saveXY(#2) bond(-150,,L; -120) + restoreXY(#1) bond(90,t,L; 60) bond(#2) + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"Bizyklo[2.2.2]oktan",HA,36) + { bond(30,t,L) saveXY(#1) bond(-30,t,L; 60; 150,,L) + saveXY(#2) bond(-150,,L; -120) + restoreXY(#1) bond(90,t,L; 60) bond(#2) + } +\end{prog} +\end{minipage}\end{fullpage} + + +Die Beispiele des \verb+branch+"=Befehls k"onnen mit \verb+saveXY+ und +\verb+restoreXY+ folgenderma"sen formuliert werden: +\begin{prog} +\begin{chemistry} + formula(L,R) + { atom("Cl") bond(30,,L) + saveXY(#1) + bond(90,,L) atom("H") + restoreXY(#1) bond(-20,<<,L) atom("D") + restoreXY(#1) bond(-70,<.,L) atom("Br") + } + + formula(L,R) + { atom("Cl") bond(30,,L) + saveXY(#1) + bond(90,,L) atom("H") + restoreXY(#1) bond(-20,<<,L) atom("Br") + restoreXY(#1) bond(-70,<.,L) atom("D") + } +\end{chemistry} +\end{prog} + +Es sei noch erw"ahnt, da"s das Bizyklo[2.2.2]oktan als Grundger"ust in \verb+bicyclib.pm+ +vorhanden ist. Verschiedene Zyklopentankonformeren sind in \verb+mncyclib.pm+ +enthalten. + +% +% +\newpage\subsection{ring}\index{ring}\index{Befehle!ring} +\begin{prog} +ring([ <typ> [, [<start>] [, [<bliste>] + [, [[#]<len>] [, [<p1>] [, [<p2>]]]]]]]) +{ [ <aliste_1>; + <aliste_2>; + ... ] + + % nur bei <typ> = "ring", "cpentane", "chair": + [ vertex([<kante_1>] [, [<kante_2>] + [, [<bliste_1>] [, [<p1>] ]]]]) + { [<aliste_11>; + <aliste_12>; + ... ] + } + ... ] +} + +<start> := 0..<n-1> +<bliste> := [H|O] [ 0|1|...|<b><btype> <bliste>] +<aliste_i> := C|0|1|...|<n-1> : <fliste> + +Defaults: <typ> = "ring" + <start> = 0 + <bliste> = O + <len> = N + <p1> = 6 + <p2> = -90 +\end{prog} +Der Befehl dient zur Erzeugung vorgefertigter Ringstrukturen. Die erweiterte +Syntax mit \verb+vertex+ ist nur bei den angegebenen Ringtypen m"oglich. + +\subsection*{Fixe Parameter} +Der Parameter \verb+typ+ bestimmt gem"a"s nachfolgender Kodierung, +welches Grundger"ust gezeichnet wird: + +{\centering\begin{chemistry} + formula(L,R,"ring",HA,48) + { ring(,,,L){}} + + formula(L,R,"cpentane",HA,48) + { ring("cpentane",,,L){}} + + formula(L,R,"chair",HA,48) + { ring("chair",,,L){}} + + formula(L,R,"newman",HA,48) + { ring("newman",,,L){}} +\end{chemistry} +} + +Obige Liste enth"alt die im Compilercore definierten Ringstrukturen; mit Hilfe +des Befehls $\to$\verb+require+ k"onnen Sie jedoch eine Bibliothek aus extern +definierten Ringstrukturen aufbauen und bei Bedarf hinzuladen. M"oglichkeiten, +f"unfgliedrige Ringe in Stereodarstellung "ahnlich \verb+chair+ zu erzeugen, +sind bei den Steroiden in Abschnitt~\ref{sec:zucker} des Tutorials sowie der +Befehlsreferenz zu \verb+restoreXY+ gezeigt worden. +\index{Stereodarstellung!Zyklohexan}\index{Zyklohexan}\index{Zyklohexan!Stereodarstellung} + +Die Anordnung der Bindungen bei den Richtungstypen \verb+r+, \verb+t+ und +\verb+b+ des Befehls \verb+bond+ wird in den nachfolgenden Formeln gezeigt. +\verb+t+-Bindungen werden durch dicke, \verb+b+-Bindungen durch gestrichelte +Linien symbolisiert. + +\begin{chemistry} + formula(L,R,"radial",HR,24) + { ring(,,H,L){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r); 5: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring(,,H,L){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); 5: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o); 5: bond(b,o);} + } + + formula(L,R,"radial",HR,24) + { ring("newman",,,L,30){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r); 5: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring("newman",,,L,30){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); 5: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o); 5: bond(b,o);} + } + + formula(L,R,"radial",HR,24) + { ring("cpentane",,H,L,,0){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring("cpentane",,H,L,,0){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o);} + } +\end{chemistry} + +\begin{chemistry} + goto XY(0,150) + formula(C,C,"radial, p=1",HR,24) + { ring("chair",,H,L,1){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r); 5: bond(r);} + } + goto XY(100,150) + formula(C,C,"top/bottom, p=1",HR,24) + { ring("chair",,H,L,1){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); 5: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o); 5: bond(b,o);} + } + + goto XY(0,75) + formula(C,C,"radial, p=0",HR,24) + { ring("chair",,H,L,0){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r); 5: bond(r);} + } + goto XY(100,75) + formula(C,C,"top/bottom, p=0",HR,24) + { ring("chair",,H,L,0){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); 5: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o); 5: bond(b,o);} + } + + goto XY(0,0) + formula(C,C,"radial, p=-1",HR,24) + { ring("chair",,H,L,-1){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r); 5: bond(r);} + } + goto XY(100,0) + formula(C,C,"top/bottom, p=-1",HR,24) + { ring("chair",,H,L,-1){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); 5: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o); 5: bond(b,o);} + } +\end{chemistry} + + +Einige der Parameter besitzen eine feststehende Bedeutung, bei anderen variiert +diese je nach dem zugrundeliegenden Ger"ust. Fixe Bedeutung kommt den Parametern +\verb+<start>+ und \verb+<bliste>+ zu. Mit dem ersten Wert, der zwischen Null +und der Anzahl der Atome im Ger"ust minus Eins variieren kann, legen Sie die +relative Lage des Ger"ustes zum aktuellen Startpunkt fest, das hei"st, welches +Atom am augenblicklichen Zeichenpunkt liegt. Ist die Ringstruktur das erste +Element der Formel, ist dieser Parameter ohne Bedeutung, da der Ring das Basiselement +der Formel wird. Haben Sie jedoch bereits Bindungen erzeugt, geben Sie hiermit +das Zielatom der letzten Bindung an. Die Numerierung der einzelnen Ger"uste +ist im folgenden gezeigt: + +{\centering\begin{chemistry} + gotoXY(0,0) + formula(C,C) + { ring(,,H,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); 5: atom("5"); + } + } + + gotoXY(70,0) + formula(C,C) + { ring("cpentane",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); + } + } + + gotoXY(140,0) + formula(C,C) + { ring("chair",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); 5: atom("5"); + } + } + + gotoXY(210,0) + formula(C,C) + { ring("newman",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); 5: atom("5"); + } + } +\end{chemistry} +} + +Als Grundregel f"ur einfache n-gliedrige Ringe und die meisten anderen +Grundger"uste gilt: die Nummern werden im Uhrzeigersinne gr"o"ser, das Atom mit +der Nummer Null liegt auf der positiven x-Achse oder ist um einen Winkel, der +typspezifisch ist (-90\textdegree{} f"ur den Typ \verb+ring+), im Uhrzeigersinne +gedreht. Bei einigen Grundger"usten kann die Reihenfolge der Nummern abweichen. + +Beachten Sie bei den folgenden Anwendungsm"oglichkeiten, +da"s \verb+ring+ den aktuellen Startpunkt nicht ver"andert, was in der +letzten Formel ausgiebig verwandt wird, um die drei Ringe zu zeichnen, ohne +einige von ihnen als Substituenten der anderen betrachten zu m"ussen: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) + { bond(150;-150) ring(,4){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) + { bond(150; -150) ring(,4){} } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) + { bond(-150; -90) ring(,3){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) + { bond(-150; -90) ring(,3){} } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) + { bond(30,=C) ring("cpentane",1){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) + { bond(30,=C) ring("cpentane",1){} } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) + { ring(,4,H){} ring(,2,H){} ring(,0,H){} + atom("N") + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) + { ring(,4,H){} ring(,2,H){} ring(,0,H){} + atom("N") + } +\end{prog} +\end{minipage} + +Die Numerierung dient auch zur Kenntlichmachung, welcher Substituent +an welchem Ringatom beginnt (Nummern in \verb+<aliste>+). + + +Mit der \textit{Bindungsliste} \verb+<bliste>+ variieren Sie die Bindungsarten, +die beim Aufbau des Ger"ustes eingesetzt werden. Sie besteht aus einer Folge +von Paaren aus Bindungsnummer und Bindungstyp. Die Bindungsnummer beginnt bei +Null und kann bis zu Eins kleiner als die Anzahl der Bindungen im Ring +"uberhaupt sein. Die Zuordnung der Bindungsnummer zu den einzelnen Bindungen +ist folgende: + +\begin{chemistry} + gotoXY(0,0) + formula(C,C) + { ring(,,,L) + { 0: bond(v(0),s,S) atom("0"); 1: bond(v(1),s,S) atom("1"); + 2: bond(v(2),s,S) atom("2"); 3: bond(v(3),s,S) atom("3"); + 4: bond(v(4),s,S) atom("4"); 5: bond(v(5),s,S) atom("5"); + } + } + + gotoXY(70,0) + formula(C,C) + { ring("cpentane",,,L) + { 0: bond(v(0),s,S) atom("0"); 1: bond(v(1),s,S) atom("1"); + 2: bond(v(2),s,S) atom("2"); 3: bond(v(3),s,S) atom("3"); + 4: bond(v(4),s,S) atom("4"); + } + } + + gotoXY(140,0) + formula(C,C) + { ring("chair",,,L) + { 0: bond(v(0),s,S) atom("0"); 1: bond(v(1),s,S) atom("1"); + 2: bond(v(2),s,S) atom("2"); 3: bond(v(3),s,S) atom("3"); + 4: bond(v(4),s,S) atom("4"); 5: bond(v(5),s,S) atom("5"); + } + } + + gotoXY(210,0) + formula(C,C) + { ring("newman",,,L) + { 0: bond(v(0),s,S) atom("0"); 1: bond(v(1),s,S) atom("1"); + 2: bond(v(2),s,S) atom("2"); 3: bond(v(3),s,S) atom("3"); + 4: bond(v(4),s,S) atom("4"); 5: bond(v(5),s,S) atom("5"); + } + } +\end{chemistry} + +Die Angabe des Bindungstyps kennen Sie bereits vom Befehl \verb+bond+ her. +Da die Angabe eines oder mehrerer Bindungstypen nicht automatisch das +Zeichnen eines Aromatenringes unterbindet, m"ussen Sie dies gegebenenfalls +zus"atzlich anweisen. +F"ur diesen Zweck stehen die zus"atzlichen Typen \verb+H+ f"ur +ges"attigte (Ring wird nicht gezeichnet) und \verb+O+ f"ur +aromatische Kerne (Ring wird gezeichnet) zur Verf"ugung. Diese Angaben m"ussen vor +einer eventuellen Bindungsliste stehen! +Einige Beispiele m"ogen die Bindungsliste verdeutlichen: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C){ ring(,,H){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C){ ring(,,H){} } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C){ ring(,,H0=2=4=){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C){ ring(,,H0=2=4=){} } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C){ ring("cpentane",,0=){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C){ ring("cpentane",,0=){} } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C){ ring(,,H1=4s){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C){ ring(,,H1=4s){} } +\end{prog} +\end{minipage} + + +Der Parameter \verb+<len>+ kodiert die Gr"o"se des Ringes. Die Defaulteinstellung +\verb+N+ entspricht bei Polygonen dem Radius des zugrundeliegenden Kreises, bei +anderen Ger"usten der L"ange der Hauptbindungen. Ist es geometrisch m"oglich, +erhalten alle Bindungen diese L"ange, ansonst die gr"o"stm"ogliche Anzahl. +Bei Polygonen folgt aus der Festlegung des Radius als Grundlage, da"s die +Kantenl"ange bei Dreiecken erheblich gr"o"ser ist als bei Neunecken. W"unschen +Sie die \textit{Kantenl"ange} festzulegen, m"ussen Sie die Gr"o"senvariante +mit \verb+#+ verwenden, siehe unten. + +Eine Abweichung vom Normalwert der Ringgr"o"se ist besonders bei komplizierten +Ger"usten wie dem Zyklohexan sinnvoll: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) { ring("chair",,,S){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) { ring("chair",,,S){} } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) { ring("chair",,,N){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) { ring("chair",,,N){} } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) { ring("chair",,,L){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) { ring("chair",,,L){} } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) { ring("chair",,,NN){} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) { ring("chair",,,NN){} } +\end{prog} +\end{minipage} + +Die Variante mit einem \verb+#+ vor der Bindungsl"ange ist nur bei Ger"usten +des Typs \verb+ring+ erlaubt und legt fest, da"s \verb+<len>+ nicht dem Radius +des Kreises, sondern der Kantenl"ange des Polygons entspricht. Polygone +unterschiedlicher Eckenzahl weisen dann die festgelegte, gleiche Kantenl"ange +auf. Sinnvoll ist dies, wenn kondensierte Ringe unterschiedliche Gliederzahl +aufweisen, wie der Vergleich zeigt: + +\begin{minipage}{5cm} +\begin{chemistry} + gotoXY(0,0) + formula(C,C) { ring(,5){} + ring(,2,,,5,0){} + } + + gotoXY(60,0) + formula(C,C) { ring(,5,,#N){} + ring(,2,,#N,5,0){} + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + gotoXY(0,0) + formula(C,C) { ring(,5){} + ring(,2,,,5,0){} + } + + gotoXY(60,0) + formula(C,C) { ring(,5,,#N){} + ring(,2,,#N,5,0){} + } +\end{prog} +\end{minipage} + +In der Grundform sind die Kantenl"angen eines Sechsringes etwas k"urzer als +die eines F"unfringes, was beim Kondensieren der Systeme deutlich auff"allt +(noch extremer bei Dreiringen). In einem solchen Falle mu"s deswegen jeder +der beteiligten Ringe eine konstante Kantenl"ange aufweisen, mit \verb+#N+ +angezeigt. + + +\subsection*{Variable Parameter} +Die Angaben \verb+<p1>+ und \verb+<p2>+ haben je nach dem Ger"usttyp +unterschiedliche Bedeutung. +\begin{description} +\item[ring] Bei diesem Grundger"ust haben sie die Bedeutung der Anzahl +der Ecken des +Ringes (Default ist 6 f"ur einen Benzenring) und eines Winkels in Altgraden, +um den der Ring gedreht ist. Bezugsachse ist hierbei die positive x-Achse, +der Drehsinn mathematisch negativ (Uhrzeigersinn). +Der Defaultwert von -90\textdegree{} sorgt daf"ur, +da"s der Benzenring auf der Ecke mit der Nummer 0 steht. Die wichtigsten +alizyklischen Grundk"orper k"onnen wie folgt gesetzt werden: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) { ring(,,H,,3,90){ 0: atom("0"); } } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) { ring(,,H,,3,90) + { 0: atom("0"); } } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) { ring(,,H,,4,-45){ 0: atom("0"); } } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) { ring(,,H,,4,-45) + { 0: atom("0"); } } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) { ring(,,H,,5,-90){ 0: atom("0"); } } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) { ring(,,H,,5,-90) + { 0: atom("0"); } } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) { ring(,,H,,6,-90){ 0: atom("0"); } } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) { ring(,,H,,6,-90) + { 0: atom("0"); } } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C) { ring(,,H,,7,90){ 0: atom("0"); } } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C) { ring(,,H,,7,90) + { 0: atom("0"); } } +\end{prog} +\end{minipage} + +Einige wichtige Winkel im Zusammenhang mit diesen grundlegenden Polygonen +sind in den folgenden Formeln angegeben. Die Winkel gelten f"ur die Bindung +in Pfeilrichtung vom n"achsten Ringatom aus. Sind die Ringe gedreht, so ist der +Drehwinkel zu den angegebenen Werten zu addieren. + +\begin{fullpage} +\begin{chemistry} + formula(L,R) + { ring(,,H,,5,0) + { 0: bond(0,->) atom("0$^o$"); 1: bond(-72,->) atom("-72$^o$"); + 2: bond(-144,->) atom("-144$^o$"); 3: bond(144,->) atom("144$^o$"); + 4: bond(72,->) atom("72$^o$"); + } + } + formula(L,R) + { ring(,,H,,5,0) + { 0: bond(54,->) atom("54$^o$"); 1: bond(-18,->) atom("-18$^o$"); + 2: bond(-90,->) atom("-90$^o$"); 3: bond(-162,->) atom("-162$^o$"); + 4: bond(126,->) atom("126$^o$"); + } + } + formula(L,R) + { ring(,,H,,5,0) + { 0: bond(-54,->) atom("-54$^o$"); 1: bond(-126,->) atom("-126$^o$"); + 2: bond(162,->) atom("162$^o$"); 3: bond(90,->) atom("90$^o$"); + 4: bond(18,->) atom("18$^o$"); + } + } + + formula(L,R) + { ring(,,H,,6,0) + { 0: bond(0,->) atom("0$^o$"); 1: bond(-60,->) atom("-60$^o$"); + 2: bond(-120,->) atom("-120$^o$"); 3: bond(180,->) atom("180$^o$"); + 4: bond(120,->) atom("120$^o$"); 5: bond(60,->) atom("60$^o$"); + } + } + formula(L,R) + { ring(,,H,,6,0) + { 0: bond(60,->) atom("60$^o$"); 1: bond(0,->) atom("0$^o$"); + 2: bond(-60,->) atom("-60$^o$"); 3: bond(-120,->) atom("-120$^o$"); + 4: bond(180,->) atom("180$^o$"); 5: bond(120,->) atom("120$^o$"); + } + } + formula(L,R) + { ring(,,H,,6,0) + { 0: bond(-60,->) atom("-60$^o$"); 1: bond(-120,->) atom("-120$^o$"); + 2: bond(180,->) atom("180$^o$"); 3: bond(120,->) atom("120$^o$"); + 4: bond(60,->) atom("60$^o$"); 5: bond(0,->) atom("0$^o$"); + } + } + + formula(L,R) + { ring(,,H,,7,0) + { 0: bond(0,->) atom("0$^o$"); 1: bond(-51,->) atom("-51$^o$"); + 2: bond(-103,->) atom("-103$^o$"); 3: bond(-154,->) atom("-154$^o$"); + 4: bond(154,->) atom("154$^o$"); 5: bond(103,->) atom("103$^o$"); + 6: bond(51,->) atom("51$^o$"); + } + } +\end{chemistry} +\end{fullpage} + + +\item[cpentane] Der Parameter \verb+<p1>+ ist ohne Bedeutung, \verb+<p2>+ +stellt wie beim Grundger"ust \verb+ring+ den Drehwinkel des gesamten +Ringes dar. + +\item[chair] \verb+<p2>+ stellt wie beim Grundger"ust \verb+ring+ den Drehwinkel +des gesamten Ringes dar. \verb+<p1>+ kodiert mit den drei +m"oglichen Werten $1$, $0$ und $-1$ die beiden Sessel- und twist-Konformeren: + +\begin{chemistry}[chair] + formula(L,R,"$p_1=1$",HA,24) + { ring("chair"){} } + + formula(L,R,"$p_1=0$",HA,24) + { ring("chair",,,,0){} } + + formula(L,R,"$p_1= -1$",HA,24) + { ring("chair",,,,-1){} } +\end{chemistry} + +\item[newman] Dieses Ger"ust entspricht dem axialen Blick auf eine Einfachbindung +(Darstellung in der Newman-Projektion). +Vom vorderen Atom ausgehende Bindungen zweigen unter den festen Winkeln +90\textdegree, 210\textdegree{} und 330\textdegree{} ab. Die Bindungen des hinteren +Atoms werden um den Winkel \verb+p1+ verdreht dargestellt: + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"syn",HA,36) + { ring("newman",,,L,-20){ 0: atom("Br"); + 3: atom("Br");} } + + formula(L,R, "anti",HA,36) + { ring("newman",,,L,180){ 0: atom("Br"); + 3: atom("Br");} } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"syn",HA,36) + { ring("newman",,,L,-20){ 0: atom("Br"); + 3: atom("Br");} } + + formula(L,R, "anti",HA,36) + { ring("newman",,,L,180){ 0: atom("Br"); + 3: atom("Br");} } +\end{prog} +\end{minipage} + +\end{description} + +\subsection*{Substituenten} +Mit den einzelnen \verb+<aliste_i>+"=Komponenten im Rumpf des Befehls spezifizieren +Sie Substituenten, die ihren Ursprung im i-ten Ringatom haben. Die Numerierung +der Ringatome wurde bereits im Zusammenhang mit \verb+<start>+ vorgestellt. +Die Substituenten k"onnen einzelne Bindungen, weitere Ringe oder Kombinationen +aus allen Formelelementen sein. Beispiele: + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring() + { 1: bond(r) atom("H$_2$N",R); + 4: bond(r) atom("N=N",L,R) bond(r-) ring(,2){}; + 3: bond(r) atom("O",C,R) atom("H",L); %// 20-01-2000 IK + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring() + { 1: bond(r) atom("H$_2$N",R); + 4: bond(r) atom("N=N",L,R) bond(r-) ring(,2){}; + 3: bond(r) atom("O",C,R) atom("H",L); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring("cpentane",,2=4=) + { 0: atom("N"); + 1: atom("N") bond(r) atom("H"); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring("cpentane",,2=4=) + { 0: atom("N"); + 1: atom("N") bond(r) atom("H"); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H,,5,0) + { 2: bond(r,<<) atom("Br"); + 3: bond(r,<.) atom("Br"); + } + } + formula(L,R) + { bond(150) + ring("newman",3) + { 0: atom("Br"); + 1: bond(30,t); + 4: atom("Br"); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,,5,0) + { 2: bond(r,<<) atom("Br"); + 3: bond(r,<.) atom("Br"); + } + } + formula(L,R) + { bond(150) + ring("newman",3) + { 0: atom("Br"); + 1: bond(30,t); + 4: atom("Br"); + } + } +\end{prog} +\end{minipage}\end{fullpage} + + +\subsection*{Der \texttt{vertex}-Befehl} +Bei den Ringtypen, die einen Drehwinkel unterst"utzen, ist eine erweiterte +Syntax mit \verb+vertex+"=Befehlen +m"oglich. Diese dienen dazu, weitere Ringe "uber eine Kante mit dem aktuellen +Ring zu verkn"upfen. \verb+<kante_1>+ und \verb+<kante_2>+ kodieren die +betroffenen Kanten des Basisringes (des aktuellen Ringes) und des zweiten +Ringes in Form der Zahlen, die auch zum Aufbau der Bindungsliste benutzt +werden. \verb+<bliste_1>+ ist die Bindungsliste f"ur den neuen Ring, der +ebenfalls nur vom Typ \verb+ring+ sein darf. \verb+<p1>+ schlie"slich ist die +Ringgr"o"se des neuen Ringes. + +Der Rumpf des \verb+vertex+-Befehls ist identisch zum Rumpf von \verb+ring+, +das hei"st es k"onnen, durch Positionszahlen spezifiziert, Substituenten oder +auch weitere \verb+vertex+"=Befehle eingesetzt werden. Einige Beispiele +sollen den Einsatz verdeutlichen. + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Triphenylen",HR,24) + { ring(){ vertex(,0){}; + vertex(,2){}; + vertex(,4){}; } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Triphenylen",HR,24) + { ring(){ vertex(,0){}; + vertex(,2){}; + vertex(,4){}; } + } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring(,,H,,5,90) + { + vertex(,1,3,H0=,5){ 0: bond(r); }; + vertex(,3,1,H0=,6){}; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring(,,H,,5,90) + { + vertex(,1,3,H0=,5){ 0: bond(r); }; + vertex(,3,1,H0=,6){}; + } + } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring("cpentane",,,L) + { vertex("cpentane",3,1,H3=){3: bond(r); vertex(,4,0,H){};}; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring("cpentane",,,L) + { vertex("cpentane",3,1,H3=) + {3: bond(r); vertex(,4,0,H){};}; + } + } +\end{prog} +\end{minipage} + +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { ring("cpentane",,,,,0) + { vertex("cpentane",2,2,H0=){3: bond(b); vertex(,4,0,H,5){};}; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { ring("cpentane",,,,,0) + { vertex("cpentane",2,2,H0=) + {3: bond(b); vertex(,4,0,H,5){};}; + } + } +\end{prog} +\end{minipage} + + +\subsection*{Symbolische Drehwinkel} +Bei den Ringtypen \verb+ring+ und \verb+cpentane+ sind anstelle ganzer Zahlen auch +die symbolischen Angaben \verb+r+, \verb+t+ und \verb+b+ f"ur den Drehwinkel +\verb+<p2>+ m"oglich. "Ahnlich den analogen Angaben des \verb+bond+"=Befehls, werden +auch an dieser Stelle die Winkel der radialen beziehungsweise tangentialen Bindungen +kodiert: der Drehwinkel des Ringes wird so bestimmt, da"s die letzte gezeichnete +Bindung, die zum spezifizierten Startatom f"uhrt, in der symbolischen Relation +zum Ring steht: +\index{Substituent!Phenyl}\index{Phenylsubstituent} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Tetraphenylarsol",HR,24) + { ring(,,H1=3=,,5,90) + { 0: atom("As"); + 1: bond(r) ring(,,,,,r){}; + 2: bond(r) ring(,,,,,r){}; + 3: bond(r) ring(,,,,,r){}; + 4: bond(r) ring(,,,,,r){}; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Tetraphenylarsol",HR,24) + { ring(,,H1=3=,,5,90) + { 0: atom("As"); + 1: bond(r) ring(,,,,,r){}; + 2: bond(r) ring(,,,,,r){}; + 3: bond(r) ring(,,,,,r){}; + 4: bond(r) ring(,,,,,r){}; } + } +\end{prog} +\end{minipage}\end{fullpage} + +Weitere Beispiele f"ur symbolische Drehwinkel sind im Tutorial zu finden. + + +% +% +\newpage\subsection{save}\index{save}\index{Befehle!save} +\begin{prog} +save(#<n>) +\end{prog} + +Dieser Befehl sichert die beim Formelsatz benutzten graphischen Parameter +unter der ganzen Zahl \verb+<n>+. Sie verwenden den Befehl, wenn Sie +mit $\to$\verb+set+ lokale "Anderungen am Parametersatz vornehmen wollen +und die Originalwerte wieder ben"otigen ($\to$\verb+restore+). +Beispiele zu diesem Befehl finden Sie im Tutorial, Abschnitt~\ref{sec:param}. + + +% +% +\subsection{savecontext}\index{savecontext}\index{Befehle!savecontext} +\begin{prog} +savecontext(#<n>) +\end{prog} +Mit diesem Befehl wird der Kontext, der durch die zuletzt dargestellte Formel +festgelegt wird, unter einer Nummer \verb+<n>+ gespeichert. Sie k"onnen so +sp"ater auf diesen Formelkontext zur"uckgreifen ($\to$\verb+setcontext+), +um zum Beispiel Abzweigungen im Schema zu erzeugen, auch wenn bereits andere +Formeln gezeichnet wurden. + + +% +% +\newpage\subsection{saveXY}\index{saveXY}\index{Befehle!saveXY} +\index{Naturstoffe}\index{Atropin}\index{Ringe!irregul""ar}\index{Polyzyklen} +\begin{prog} +saveXY(#<n>) +saveXY(#<n>, <iAngle>, <Len>) +\end{prog} +Der Befehl speichert in der oberen Syntaxvariante die aktuellen Koordinaten +unter der Nummer \verb+<n>+. Die erweiterte, untere Syntax speichert die Koordinaten +eines Punktes, der vom aktuellen Punkt um die L"ange \verb+<Len>+ in Richtung +des Winkels \verb+<iAngle>+ verschoben ist. Beide Angaben entsprechen denen +des \verb+bond+"=Befehls. Der aktuelle Punkt wird dabei \textit{nicht} +verschoben. + +\subsubsection*{Einfache Syntax} +Sie benutzen den gespeicherten Punkt, um sp"ater mit \verb+bond(#<n>)+ eine +Bindung von einem anderen Atom zu diesem Punkt zu zeichnen, ohne die +Richtung und L"ange der Bindung angeben zu m"ussen. Sie k"onnen +so auf einfache Weise polyzyklische und irregul"are Ger"uste, wie sie f"ur +Naturstoffe typisch sind, generieren. Das Tropin und Nor-Pinan sind als +Grundger"uste in \verb+bicyclib.pm+ vorhanden, hier soll +jedoch gezeigt werden, wie Sie sich behelfen k"onnen, falls ein Ger"ust nicht +in einer Bibliothek zu finden ist:\index{Thujan} +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"Desoxy-Tropin",HA,36) + { ring("chair",,,L) + { 0: atom("N") bond(150) atom("H"); + 1: bond(-100) saveXY(#1); + 5: bond(-100,t; #1,t); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"Desoxy-Tropin",HA,36) + { ring("chair",,,L) + { 0: atom("N") bond(150) atom("H"); + 1: bond(-100) saveXY(#1); + 5: bond(-100,t; #1,t); } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Nor-Pinan",HA,36) + { ring(,,H) + { 2: saveXY(#1); + 0: bond(90; #1); + } + } + + space(R) + formula(L,R) + { ring("chair",,,L,-1) + { 2: saveXY(#1); + 4: bond(-60,t; #1); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Nor-Pinan",HA,36) + { ring(,,H) + { 2: saveXY(#1); + 0: bond(90; #1); } + } + space(R) + formula(L,R) + { ring("chair",,,L,-1) + { 2: saveXY(#1); + 4: bond(-60,t; #1); } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"7,8,9-Trinor-thujan",HR,24) + { ring(,,H) + { 3: bond(r); + 4: saveXY(#1); + 0: bond(#1); + } + } + space(R) + formula(L,R,"Thujan",HR,24) + { ring(,,H0t1t,,5,0) + { 4: bond(90); + 1: saveXY(#1); + 0: bond(90; #1,p; -60) + branch { bond(30); bond(-90); }; + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"7,8,9-Trinor-thujan",HR,24) + { ring(,,H) + { 3: bond(r); + 4: saveXY(#1); + 0: bond(#1); } + } + space(R) + formula(L,R,"Thujan",HR,24) + { ring(,,H0t1t,,5,0) + { 4: bond(90); + 1: saveXY(#1); + 0: bond(90; #1,p; -60) + branch { bond(30); bond(-90); }; + } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"Nor-Caran",HA,36) + { ring(,,H) + { 1: saveXY(#1); + 0: bond(-150; #1); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"Nor-Caran",HA,36) + { ring(,,H) + { 1: saveXY(#1); + 0: bond(-150; #1); } + } +\end{prog} +\end{minipage}\end{fullpage} + +Da die Thujan- und Caranger"uste in planarer Darstellung regul"are +Bindungswinkel und -l"angen aufweisen, k"onnen sie einfach wie folgt +formuliert werden: +\begin{prog} +\begin{chemistry}[savexy2] + formula(L,R,"Nor-Pinan",HA,36) + { ring(,,H){ 0: bond(90; 150); } } + + formula(L,R,"Nor-Caran",HA,36) + { ring(,,H){ 0: bond(-150; 90); } } +\end{chemistry} +\end{prog} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"(-)-(1S,5R)-Frontalin",HA,36) + { ring("chair",,,L) + { 3: bond(t); + 3: bond(b,t) atom("O") saveXY(#1); + 4: atom("O"); + 5: bond(t); + 5: bond(b,t; #1,t); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"(-)-(1S,5R)-Frontalin",HA,36) + { ring("chair",,,L) + { 3: bond(t); + 3: bond(b,t) atom("O") saveXY(#1); + 4: atom("O"); + 5: bond(t); + 5: bond(b,t; #1,t); } + } +\end{prog} +\end{minipage}\end{fullpage} + +Die Zusammenarbeit mit dem Befehl $\to$\verb+restoreXY+ erweitert die +M"oglichkeiten, irregul"are Naturstoffger"uste aufzubauen, erheblich; +siehe Befehlsbeschreibung zu \verb+restoreXY+. +Beachten Sie, da"s der G"ultigkeitsbereich der gespeicherten Punkte mit +der aktuellen Formel nicht automatisch endet, soda"s eine sp"atere irrt"umliche +Verwendung dieses Punktes ohne erneute Zuweisung auf eine dann falsche Formel +verweist! Sie k"onnen sich dies nat"urlich zunutze machen, wenn Sie zwei +Formeln miteinander verkn"upfen wollen, zum Beispiel den Elektronen"ubergang +darstellen oder etwas besonders Trickreiches planen. + +\subsubsection*{Erweitere Syntax} +Diese Befehlsvariante ist vor allem bei der Darstellung von +Elektronenverschiebungen von Interesse, entsprechende Beispiele sind bei +\verb+emove+ sowie im Tutorial, Abschnitt~\ref{sec:emove} zu finden. In einem +anderem Zusammenhang ist diese Variante brauchbar, wenn Sie unkompliziert Punkte +neben der Hauptlinie der Formel markieren m"ussen, ein Beispiel w"aren +Ladungssymbole neben einer Alkankette: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { bond(-30) saveXY(#1,-90,n) + bond(30; -30,=; 30) + bond(90) saveXY(#2,45,N) + atom("O") + restoreXY(#1) atom("$\oplus$") + restoreXY(#2) atom("$\ominus$") + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{.5\textwidth} +\begin{prog} + formula(L,R) + { bond(-30) saveXY(#1,-90,n) + bond(30; -30,=; 30) + bond(90) saveXY(#2,45,N) + atom("O") + restoreXY(#1) atom("$\oplus$") + restoreXY(#2) atom("$\ominus$") + } +\end{prog} +\end{minipage} +\end{fullpage} + + +% +% +\newpage\subsection{scale}\index{scale}\index{Befehle!scale} +\begin{prog} +scale(<p>) +\end{prog} + +Der Befehl skaliert alle internen graphischen Parameter mit dem Faktor \verb+<p>+. +\verb+<p>+ ist eine Angabe des Bruchteils; um die Formeln auf 70\% zu +verkleinern, schreiben Sie daher +\begin{prog} +scale(0.7) +\end{prog} + +Zahlen gr"o"ser als 1 f"uhren zu einer Vergr"o"serung, Zahlen unter 1 zu einer +Verkleinerung der folgenden Zeichnung. + +Der Befehl wird im allgemeinen innerhalb eines $\to$\verb+save+/\verb+restore+"=Paares +angewandt, um die Originalwerte wieder reaktivieren zu k"onnen. Als Beispiel +soll eine Hilfsreaktion auf einem Reaktionspfeil verkleinert dargestellt werden: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry}[scale] + formula(L,R) + { ring(){} } + + arrow() + { text(T,L) + { save(#1) + scale(0.8) + formula(T,B){ bond(30; -30)atom("COOH",L) } + arrow(-90) + { text(T,L) { formula(C,C){ atom("SOCl$_2$") } } } + formula(T,B){ bond(30; -30)atom("COCl",L) } + restore(#1) + } + } + + formula(L,R) + { ring() + { 4: bond(r) branch { bond(r+,=C) atom("O"); } + bond(r-; r); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{.5\textwidth} +\begin{prog} +\begin{chemistry}[scale] + formula(L,R) + { ring(){} } + + arrow() + { text(T,L) + { save(#1) + scale(0.8) + formula(T,B){ bond(30; -30)atom("COOH",L) } + arrow(-90) + { text(T,L) { formula(C,C){ atom("SOCl$_2$") } } } + formula(T,B){ bond(30; -30)atom("COCl",L) } + restore(#1) + } + } + + formula(L,R) + { ring() + { 4: bond(r) branch { bond(r+,=C) atom("O"); } + bond(r-; r); } + } +\end{chemistry} +\end{prog} +\end{minipage} +\end{fullpage} + + + +% +% +\newpage\subsection{shiftXY}\index{shiftXY}\index{Befehle!shiftXY} +\begin{prog} +shiftXY([<dx>] [, [<dy>]]) + +Default: <dx> = 0 + <dy> = 0 +\end{prog} +Der Befehl erlaubt es, au"serhalb von Formeln den aktuellen Punkt um die Gr"o"se +\verb+<dx>+ auf der x-Achse, um \verb+<dy>+ auf der y-Achse zu verschieben. +Lassen Sie Angaben fort, findet auf der entsprechenden Achse keine Verschiebung +statt. + +Hauptnutzen des Befehls ist es, mehrere Reaktanden, die nicht streng nacheinander +aufgef"adelt erscheinen sollen, sondern eher eine Art "`Wolke"' bilden, +richtig gegeneinander anzuordnen. Im Gegensatz zu $\to$\verb+gotoXY+ werden jedoch +keine festen Punkte angegeben, sondern nur Relationen. Verschiebungen des +Bezugspunktes (aktueller Punkt) betreffen gleichartig alle relativen +Positionierungen. Es ist zweckm"a"sig, aber nicht notwendig, die Formeln mit den +Positionierungsparametern \verb+C,C+ zu setzen. +Ein Beispiel ist im Tutorial, Abschnitt~\ref{sec:emove}, +gegeben. Dort sind drei Reaktanden so zu setzen, da"s zwischen ihnen die +Elektronen"uberg"ange darstellbar sind. Die Zusammenfassung aller "`wild +verteilten"' Reaktanden zu einer Einheit gelingt wieder einmal mit einem +einzeiligen \verb+multiline+"=Kommando. + + + +% +% +\newpage\subsection{set}\index{set}\index{Befehle!set} +\begin{prog} +set(<cPar>, <iVal>) +\end{prog} + +Mit diesem Befehl k"onnen Sie jeweils einen der in Tabelle~\ref{tab:param} +aufgelisteten Parameter \verb+<cPar>+, die das Layout des Formelsatzes steuern, +"andern und ihn auf den Wert \verb+<iVal>+ setzen. +Die Wirkung bezieht +sich teilweise auf Satzparameter wie Abst"ande von Formelzeilen zueinander, +teilweise auf Druckparameter wie Linienbreite und Pfeilst"arke. "Anderungen +an Parametern der letztgenannten Gruppe werden in die Ausgabedatei geschrieben. + +Mit diesem Befehl vorgenommene "Anderungen sind permament, es ist gegebenenfalls +erforderlich, sie lokal durchzuf"uhren, indem der Parametersatz vor dem +Abschnitt des Programmes, f"ur den sie G"ultigkeit besitzen sollen, unter +einer bestimmten Nummer gespeichert und nach Ende des G"ultigkeitsbereichs unter +dieser Nummer wieder aktiviert wird (Befehle \verb+save+ und \verb+restore+): +\begin{prog} +... +save(#1) +set("rLW", 2) % erhoehe Linienstaerke +formula... +... +restore(#1) % hole alte Werte +... % wieder normale Linienbreite +\end{prog} + +Ein Beispiel f"ur eine Anwendung ist im Tutorial, Abschnitt~\ref{sec:param} +gegeben. +\enlargethispage{3\baselineskip} + +\begin{table} +\caption{Interne Satzparameter, die mit \texttt{set} ge"andert werden k"onnen.} +\label{tab:param} +\begin{tabularx}{\linewidth}{>{\ttfamily}lX} +\toprule +Parameter & Bedeutung\\\midrule +rLW & Liniendicke f"ur alle Linien wie Bindungen, Kreise, Pfeile und + sonstige Linien.\\ +rBW & Maximale Dicke bei projektiven Bindungsformen.\\ +rAW & Dicke der Spitze von Reaktionspfeilen.\\ +rBD & Strichelungsmuster f"ur projektive Bindungen.\\ +rXS & Horizontaler Abstand von Formeln und Pfeilen zueinander.\\ +rXY & Vertikaler Abstand von Formeln und Pfeilen zueinander.\\ +rArrowExtend & Zus"atzlicher Abstand, um den ein Reaktionspfeil auf beiden + Seiten "uber die Beschriftung hinausreicht.\\ +rArrowSkip & Abstand der Pfeilbeschriftung vom Pfeil selbst. \\ +rChainSep & Abstand von Reaktionsketten zueinander bei den Befehlen + \verb+joinh+ und \verb+joinv+.\\ +rMultilineSep & Abstand von Reaktionsketten zueinander beim Befehl + \verb+multiline+.\\ +fboxsep & Abstand des Rahmens/Klammer von der Formel.\\ +rTextSep & Vertikaler Abstand der Formellegenden von der Unterkante der +tiefsten Formel.\\ +iAngleR & Winkel f"ur radiale Bindungen, Symbol \texttt{r}.\\ +iAngleT & Winkel f"ur radiale Bindungen, Symbol \texttt{t}.\\ +iAngleB & Winkel f"ur radiale Bindungen, Symbol \texttt{b}.\\ +\bottomrule +\end{tabularx} +\end{table} + + +% +% +\newpage\subsection{setcontext}\index{setcontext}\index{Befehle!setcontext} +\begin{prog} +setcontext(#<n>, <pos>) +[nospace] + +<pos> := C | L | R | T | B | TL | TR | BL | BR +\end{prog} + +Der Befehl legt den unter der Nummer \verb+<n>+ zuvor gespeicherten Kontext +als aktuellen Kontext ab und ermittelt einen Fortsetzungspunkt, der sich +aus der Kontext"=Bounding~Box und dem Positionierungsparameter \verb+<pos>+ +ergibt. Haupteinsatzgebiet des Befehls ist das Bilden von Verzweigungen in +Reaktionsketten: in Schema~\ref{fig:conta} wird, vom Azlakton ausgehend, +eine Reaktionskette "`normal"' notiert in der Folge (L,R) -- (L,R) -- (L,TR). +Damit vom Azlakton noch ein zweiter Kettenstrang abzweigen kann, mu"s zun"achst +nach Satz der Laktonformel deren Kontext gespeichert ($\to$\verb+savecontext+) +und nach Ende der ersten Kette wieder aktiviert werden. Da die zweite Kette +nach rechts unten verlaufen soll, wird als Positionierung dabei \verb+BR+ +angegeben: +\begin{prog} +\begin{chemistry}[cont1] +multiline(1) +{ formula(L,R, "Hippurs""aure") + { ring(,,H3s4=C,,5) + { 0: bond(r) ring(,3){}; + 1: atom("N") bond(r) atom("H"); + 3: atom("COOH",L,C); + 4: atom("O"); } + } + + arrow() + { text(T,L) { formula(C,C){ atom("- H$_2$O") } } } + + formula(L,R, "Azlacton") + { ring(,,H0=,,5) + { 0: bond(r) ring(,3){}; + 1: atom("N"); + 3: bond(r,=C) atom("O"); + 4: atom("O"); } + } + savecontext(#1); +} + +setcontext(#1,R) +arrow(){ text(T,L) { formula(C,C){ atom("R-CHO") } } } + +formula(L,TR) +{ ring("cpentane",,0=) + { 0: bond(r) ring(,3){}; + 1: atom("N"); + 2: bond(r,=U) bond(-150) atom("R"); + 3: bond(r,=C) atom("O"); + 4: atom("O"); + } +} +savecontext(#2) + +arrow(45) +{ text(T,L){ formula(C,C){ atom("3 H$_2$O") } } +} + +formula(L,R,"$\alpha$-Aminos""aure", HR, 24) +{ atom("H$_2$",C,R) atom("N",L,C) bond(90) + branch + { bond(150; -150) atom("R"); + bond(30) atom("COOH",L,R); + } +} + +setcontext(#2,BR) +arrow(-45) +{ text(T,L){ formula(C,C){ atom("1. H$_2$") } } + text(B,L){ formula(C,C){ atom("2. H$_2$O") } } +} + +formula(L,R,"2-Oxos""aure", HR, 24) +{ atom("O") bond(90,=C) + branch + { bond(150; -150) atom("R"); + bond(30) atom("COOH",L,R); + } +} +\end{chemistry} +\end{prog} + +Sie k"onnen durch Speichern mehrerer Kontexte und durch Verwendung mehrerer +\verb+setcontext+"=Befehle verschiedene Kettenverzweigungen formulieren sowie +von einer Formel mehrere Ketten abzweigen lassen, was im Tutorial, +Abschnitt~\ref{sec:branch}, ausf"uhrlich erl"autert wird. + + +\begin{schema} +\begin{fullpage} +\begin{chemistry}[cont1] +multiline(1){ +formula(L,R, "Hippurs""aure") +{ ring(,,H3s4=C,,5) + { 0: bond(r) ring(,3){}; + 1: atom("N") bond(r) atom("H"); + 3: atom("COOH",L,C); + 4: atom("O"); + } +} + +arrow() +{ text(T,L) { formula(C,C){ atom("- H$_2$O") } } +} + +formula(L,R, "Azlacton") +{ ring(,,H0=,,5) + { 0: bond(r) ring(,3){}; + 1: atom("N"); + 3: bond(r,=C) atom("O"); + 4: atom("O"); + } +} +savecontext(#1) +;} + +setcontext(#1,R) +arrow() +{ text(T,L) { formula(C,C){ atom("R-CHO") } } } +formula(L,TR) +{ ring("cpentane",,0=) + { 0: bond(r) ring(,3){}; + 1: atom("N"); + 2: bond(r,=U) bond(-150) atom("R"); + 3: bond(r,=C) atom("O"); + 4: atom("O"); + } +} +savecontext(#2) + +arrow(45) +{ text(T,L){ formula(C,C){ atom("3 H$_2$O") } } +} + +formula(L,R,"$\alpha$-Aminos""aure", HR, 24) +{ atom("H$_2$",C,R) atom("N",L,C) bond(90) + branch + { bond(150; -150) atom("R"); + bond(30) atom("COOH",L,R); + } +} + +setcontext(#2,BR) +arrow(-45) +{ text(T,L){ formula(C,C){ atom("1. H$_2$") } } + text(B,L){ formula(C,C){ atom("2. H$_2$O") } } +} + +formula(L,R,"2-Oxos""aure", HR, 24) +{ atom("O") bond(90,=C) + branch + { bond(150; -150) atom("R"); + bond(30) atom("COOH",L,R); + } +} +\end{chemistry} +\caption{Mehrere Reaktionsketten zweigen von derselben Formel ab. Der Kontext +dieser Formel mu"s daf"ur gespeichert werden.\label{fig:conta}} +\end{fullpage} +\end{schema} + +% +% +\newpage\subsection{space}\index{space}\index{Befehle!space}\index{Abstand} +\begin{prog} +space(<pos>) + +<pos> := C | L | R | T | B | TL | TR | BL | BR +\end{prog} +Mit diesem Befehl k"onnen Sie zus"atzlichen Zwischenraum in der durch +\verb+<pos>+ spezifizierten Richtung einf"ugen --~oder in Form eines +gezielten R"uckschrittes wieder entfernen. (Nach einem Pfeil oder einer Formel +ist dies in der Fortsetzungsrichtung mit \verb+nospace+ m"oglich.) + + + +% +% +\newpage\section{Sonderbefehle}\label{sec:cmd} +%IK 19.1.2000 begin +Die in diesem Abschnitt enthaltenen Kommandos d"urfen keinesfalls innerhalb +einer \verb+chemistry+"=Umgebung in \LaTeX-Dokumenten auftreten. Einige von ihnen sind +Bestandteil des eigentlichen Sourcefiles, das w"ahrend der Bearbeitung von +\LaTeX{} erzeugt oder von Ihnen per Hand geschrieben werden kann. Ihnen entsprechen +gem"a"s dem folgenden Schema \LaTeX-Befehle, soda"s keine Notwendigkeit besteht, die +grundlegenden Befehle einzusetzen: + +\begin{center} +\begin{tabular}{l@{$\leftrightarrow$}l} +\verb+\begin{chemistry}{...}+ & \verb+schema("...")+ \\ +\verb+\end{chemistry}+ & \verb+endschema+ \\ +\verb+\chemfontname+ & \verb+font+ \\ +\end{tabular} +\end{center} + +Es gibt jedoch auch einige Sonderbefehle, die w"ahrend der Initialisierung von OCHEM +ben"otigt werden, nicht jedoch innerhalb jeder einzelnen \verb+chemistry+"=Umgebung. Diese +k"onnen innerhalb der \verb+chemspecial+"=Umgebung eingef"ugt werden. Diese Umgebung "ubernimmt +den eingeschlossenen Text ohne "Anderung in das eigentliche Sourcefile und steht in der Regel +zu Beginn des Dokumentes. +Zu den Befehlen, die sinnvoll in einem \LaTeX"=Dokument chemischen Inhalts eingesetzt werden +k"onnen, z"ahlen \verb+require+ und \verb+package+. +%IK 19.1.2000 end + +Wenn Sie sich das nach einem \LaTeX-Lauf erstellte \verb+.chm+-File anschauen, +k"onnen Sie sehen, wie Ihr Dokument in das Sourcefile "ubertragen wurde. + +% +% +\newpage\subsection{font}\index{font}\index{Befehle!font} +\begin{prog} +font("<name>") +\end{prog} +Dieses Kommando enth"alt die \LaTeX-Befehle, die den f"ur chemische Textsymbole +des \verb+atom+"=Befehls zu verwendenden Font einstellen. Diese Form des Befehls dient +nur internen Zwecken, da f"ur den \LaTeX"=Anwender der Befehl \verb+\chemfontname+ bereitsteht. + +% +% +%IK 19.1.2000 begin +\newpage\subsection{package}\label{packagecmd}\index{package}\index{Befehle!package} +\begin{prog} +package("<Paket>") +package("[<Optionen>]<Paket>") +\end{prog} +L"adt das angegebene Paket, ggf. mit Optionen, w"ahrend der \LaTeX"=Bearbeitung der +Textst"ucke der Formeln. Der Befehl kann mehrfach auftreten, mu"s jedoch vor der ersten +Formel stehen. + +Die Berechnung der Gr"o"se, die ein Text, z.\,B. ein Atomsymbol, einnimmt, wird f"ur ein +\LaTeX"=Ausgabeformat dem \LaTeX-Compiler "ubertragen. Dieser wird mit einer tempor"aren +Datei aufgerufen, die alle im Reaktionsschema benutzten Textst"ucke enth"alt. Falls in diesen +Texten Makros verwendet werden, m"ussen diese auch f"ur die \LaTeX"=Bearbeitung der tempor"aren +Datei bekannt sein. OCHEM verwendet daher folgendes Verfahren: alle Makros, die Sie innerhalb +von Textpositionen in Formeln verwenden, m"ussen Sie in einem (oder mehreren) separaten +Paketen, z.\,B. \verb+biochem.sty+, sammeln. Die Namen dieser Pakete werden "uber den +\verb+package+"=Befehl von der tempor"aren Datei geladen und somit verf"ugbar. Auch Paketoptionen +k"onnen "ubergeben werden: +\begin{prog} +\begin{chemspecial} +package("biochem") +package("[biochem]chemmacros") +\end{chemspecial} +\end{prog} + +Ein Beispiel w"are ein P in einem Kreis, das in der Biochemie h"aufig als Symbol f"ur +aktiviertes Phosphat benutzt wird. Sie k"onnen das Symbol mit Hilfe eines \LaTeX-Makros +erzeugen. Die Makrodefinition schreiben Sie in eine Datei \verb+biochem.sty+: +\index{Phosphat!aktives}\index{Aktives Phosphat} +\begin{prog} +% biochem.sty + +\newcommand{\Phosphat} +{{\setlength{unitlength}{1pt} + \begin{picture}(20,20) + \put(10,10){\makebox(0,0){P}\circle{20}} + \end{picture} +}} +\end{prog} +Das Makro k"onnen Sie dann in Formeln wie folgt verwenden: + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"Xylose-4-diphosphat",HR,24) + { ring("furanose",,,L) + { 0: atom("O"); + 1: bond(90) atom("O",C,R) atom("H",L); + 2: bond(-90) atom("O",C,R) atom("H",L); + 3: bond(90) atom("O",C,R) atom("H",L); + 4: bond(90;180) atom("O") bond(180) + atom("\Phosphat",R,L) bond(180) + atom("\Phosphat",R,L) bond(180) atom("H",R); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} +\usepackage{biochem} + +\begin{chemspecial} +package("biochem") +\end{chemspecial} + +... + +\begin{chemistry} +formula(C,C,"Xylose-4-diphosphat",HR,24) +{ ring("furanose",,,L) + { 0: atom("O"); + 1: bond(90) atom("O",C,R) atom("H",L); + 2: bond(-90) atom("O",C,R) atom("H",L); + 3: bond(90) atom("O",C,R) atom("H",L); + 4: bond(90;180) atom("O") bond(180) + atom("\Phosphat",R,L) bond(180) + atom("\Phosphat",R,L) bond(180) + atom("H",R); + } +} +\end{chemistry} +\end{prog} +\end{minipage}\end{fullpage} + +Wie das Beispiel zeigt, mu"s das Paket mit den eigenen Makros auch im \LaTeX"=Dokument +geladen werden, da dieses den Text in der endg"ultigen, vom Chemiecompiler errechneten +Positionierung setzen mu"s und daher ebenfalls auf die Makrodefinitionen zugreift. +%IK 19.1.2000 end + + +% +% +\newpage\subsection{require}\index{require}\index{Befehle!require} +\index{Ringe!eigene}\index{Neue Ringstrukturen} +\begin{prog} +require(<File>) +\end{prog} +Dieser Befehl l"adt das Perl-Modul \verb+<File>.pm+. Er mu"s vor dem ersten +\verb+schema+-Befehl stehen, kann jedoch mehrfach auftreten. Sein prim"arer +Zweck ist nicht, "`echte"' Perl-Module zu laden (wiewohl dies m"oglich w"are), +sondern eigene Ringstrukturen, die als Perl-Code vorliegen m"ussen, verf"ugbar +zu machen. Sie k"onnen so eine Vielzahl an seltener gebrauchten Strukturen +bereitstellen, ohne jede einzelne im Compilercode verankern zu m"ussen und ihn +so zu "uberfrachten. Auch ist es so m"oglich, Strukturen zu entwickeln, ohne +automatisch eine eigene Version des Compilers zu erzeugen, Sie bleiben somit +kompatibel und k"onnen den Compiler jederzeit gegen die neuste Version austauschen, +ohne Ihrer Definitionen verlustig zu gehen. + +Der Aufbau von Ger"uststrukturen wird im Tutorial, Abschnitt~\ref{sec:eigeneringe}, +geschildert, einige wie \verb+bicyclib.pm+, sind in der OCHEM"=Distribution +standardm"a"sig enthalten. M"ochten Sie dieses Modul laden, um das Ger"ust \verb+tropin+ +(Abschnitt~\ref{bicyclibsec}) zu laden, schreiben Sie +%IK 19.1.2000 begin +\begin{prog} +\begin{chemspecial} + require("bicyclib") +\end{chemspecial} + +\begin{chemistry} + formula(C,C) + { ring("tropin",,,L) + { ... } + } +\end{chemistry} +\end{prog} +%IK 19.1.2000 end + + +% +% +\newpage\subsection{schema}\index{schema}\index{Befehle!schema} +\begin{prog} +schema("<name") +<sliste> +endschema +\end{prog} +Dieses Kommando kennzeichnet Anfang und Ende einer Formel oder eines ganzen +Reaktionsschemas. \verb+<sliste>+ wird als Einheit "ubersetzt und unter dem +Dateinamen \verb+<name>+ im Ausgabeformat gespeichert. Der Befehl stellt die +logische Grundeinheit des Chemiepaketes dar und korrespondiert zur +\verb+chemistry+"=Umgebung auf \LaTeX-Benutzerebene. + + + +% +% +\newpage\section{Die Bibliothek \texttt{mncyclib.pm}}\label{mncyclibsec} +\index{Bibliothek!mncyclib.pm}\index{mncyclib.pm}\index{Monozyklen} +\index{Stereodarstellung} +In diesem Abschnitt werden die Ringstrukturen erl"autert, die durch das +Bibliotheksmodul \verb+mncyclib.pm+ verf"ugbar gemacht werden. Es wird +durch die Zeilen +\begin{prog} +\begin{chemspecial} + require("mncyclib") +\end{chemspecial} +\end{prog} +im Vorspann eines \LaTeX-Dokumentes verf"ugbar gemacht. Die folgenden +Erkl"arungen folgen dem Schema, das bereits +bei $\to$\verb+ring+ angewandt wurde, f"ur n"ahere Erkl"arungen siehe die +Beschreibung des Befehls. + +Die Bibliothek enth"alt die folgenden monozyklischen Strukturen und ihre +Kodierung \verb+<type>+:\index{Zyklobutan}\index{Zyklopentan} +\index{Zyklobutan!Stereodarstellung}\index{Zyklopentan!Stereodarstellung} +\index{Stereodarstellung!Zyklobutan}\index{Stereodarstellung!Zyklpentan} + +%IK 19.1.2000 begin +\begin{chemistry} + formula(L,R,"cb",HA,48) + { ring("cb",,,L){}} + formula(L,R,"cp",HA,48) + { ring("cp",,,L){}} + formula(L,R,"furanose",HA,48) + { ring("furanose",,,L){}} +\end{chemistry} +%IK 19.1.2000 end + +Sie k"onnen mit den Ger"usten dieser Bibliothek monozyklische Strukturen in +schematisierter Stereodarstellung erzeugen. + +Die Numerierung der Atome ist durch die folgenden Formeln beschrieben: + +%IK 19.1.2000 begin +\begin{chemistry} + gotoXY(0,0) + formula(C,C) + { ring("cb",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + } + } + + gotoXY(50,0) + formula(C,C) + { ring("cp",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); + } + } + + gotoXY(120,0) + formula(C,C) + { ring("furanose",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); + } + } +\end{chemistry} +%IK 19.1.2000 end + +Die Numerierung der Bindungen erfolgt nach den folgenden Schemata + +%IK 19.1.2000 begin +\begin{chemistry} + gotoXY(0,0) + formula(C,C) + { ring("cb",,,NN) + { 0: bond(v(0),s,N) atom("0"); 1: bond(v(1),s,N) atom("1"); + 2: bond(v(2),s,N) atom("2"); 3: bond(v(3),s,N) atom("3"); + } + } + gotoXY(50,0) + formula(C,C) + { ring("cp",,,NN) + { 0: bond(v(0),s,N) atom("0"); 1: bond(v(1),s,N) atom("1"); + 2: bond(v(2),s,N) atom("2"); 3: bond(v(3),s,N) atom("3"); + 4: bond(v(4),s,N) atom("4"); + } + } + gotoXY(120,0) + formula(C,C) + { ring("furanose",,,NN) + { 0: bond(v(0),s,N) atom("0"); 1: bond(v(1),s,N) atom("1"); + 2: bond(v(2),s,N) atom("2"); 3: bond(v(3),s,N) atom("3"); + 4: bond(v(4),s,N) atom("4"); + } + } +\end{chemistry} +%IK 19.1.2000 end + +Die Bedeutung der beiden variablen Parameter \verb+<p1>+ und \verb+<p2>+ ist folgende: +\begin{description} +\item[cb] (Zyklobutan-Ger"ust) Der Parameter \verb+<p1>+ entf"allt, \verb+<p2>+ +stellt den Drehwinkel des gesamten Ger"ustes dar. + +Die Anordnung der Bindungen bei den Richtungstypen \verb+r+, \verb+t+ und +\verb+b+ wird in den nachfolgenden Formeln gezeigt. \verb+t+-Bindungen werden +durch dicke, \verb+b+-Bindungen durch gestrichelte Linien symbolisiert. + +\begin{chemistry} + formula(L,R,"radial",HR,24) + { ring("cb",,H,L){ 0: bond(r,t); 1: bond(r,t); 2: bond(r,t); + 3: bond(r,t);} + } + formula(L,R,"top/bottom",HR,24) + { ring("cb",,H,L){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o);} + } +\end{chemistry} + +\item[cp] (Zyklopentan-Ger"ust) Der Parameter \verb+<p2>+ stellt wiederum den +Ger"ustdrehwinkel dar. \verb+<p1>+ erm"oglicht die Auswahl zwischen den folgenden +Konformeren:\index{Zyklopentan!Stereodarstellung} + +\begin{chemistry} + formula(L,R,"p1=0",HA,24) + { ring("cp",,,,0){} } + formula(L,R,"p1=0",HA,24) + { ring("cp",,,,1){} } + formula(L,R,"p1=0",HA,24) + { ring("cp",,,,2){} } + formula(L,R,"p1=0",HA,24) + { ring("cp",,,,3){} } +\end{chemistry} + +Die Anordnung der Bindungen bei den Richtungstypen \verb+r+, \verb+t+ und +\verb+b+ wird in den nachfolgenden Formeln gezeigt. \verb+t+-Bindungen werden +durch dicke, \verb+b+-Bindungen durch gestrichelte Linien symbolisiert. + +\begin{chemistry} + gotoXY(0,100) + formula(L,R,"radial",HR,24) + { ring("cp",,H,L,0){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring("cp",,H,L,0){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o);} + } + formula(L,R,"radial",HR,24) + { ring("cp",,H,L,1){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring("cp",,H,L,1){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o);} + } + gotoXY(0,0) + formula(L,R,"radial",HR,24) + { ring("cp",,H,L,2){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring("cp",,H,L,2){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o);} + } + formula(L,R,"radial",HR,24) + { ring("cp",,H,L,3){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring("cp",,H,L,3){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o);} + } +\end{chemistry} + +%IK 19.1.2000 begin +\item[furanose] (Furanose-Ger"ust) Die Parameter sind hier bedeutungslos. + +Die Anordnung der Bindungen bei den Richtungstypen \verb+r+, \verb+t+ und +\verb+b+ wird in den nachfolgenden Formeln gezeigt. \verb+t+-Bindungen werden +durch dicke, \verb+b+-Bindungen durch gestrichelte Linien symbolisiert. + +\begin{chemistry} + formula(L,R,"radial",HR,24) + { ring("furanose",,H,L){ 0: bond(r,t); 1: bond(r,t); 2: bond(r,t); + 3: bond(r,t);} + } + formula(L,R,"top/bottom",HR,24) + { ring("furanose",,H,L){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o);} + } +\end{chemistry} +%IK 19.1.2000 end +\end{description} + + +% +% +\newpage\section{Die Bibliothek \texttt{bicyclib.pm}}\label{bicyclibsec} +\index{Bibliothek!bicyclib.pm}\index{bicyclib.pm}\index{Naturstoffe} +In diesem Abschnitt werden die Ringstrukturen erl"autert, die durch das +Bibliotheksmodul \verb+bicyclib.pm+ verf"ugbar gemacht werden. In einem +\LaTeX-Dokument laden Sie es mit den Zeilen +\begin{prog} +\begin{chemspecial} + require("bicyclib") +\end{chemspecial} +\end{prog} +im Vorspann. Die folgenden Erkl"arungen folgen dem Schema, das bereits +bei $\to$\verb+ring+ angewandt wurde, f"ur n"ahere Erkl"arungen siehe die +Beschreibung des Befehls. + +Die Bibliothek enth"alt die folgenden bizyklischen Strukturen und ihre +Kodierung \verb+<type>+: + +\begin{chemistry} + formula(L,R,"bc221h",HA,48) + { ring("bc221h",,,L){}} + formula(L,R,"bc311h",HA,48) + { ring("bc311h",,,L){}} + formula(L,R,"bc222o",HA,48) + { ring("bc222o",,,L){}} + formula(L,R,"bc321o",HA,48) + { ring("bc321o",,,L){}} +\end{chemistry} + +Die Kodierung stellt dabei eine Abk"urzung f"ur +\textbf{B}i\textbf{c}yclo[\textbf{n}.\textbf{m}.\textbf{o}]\textbf{h}eptan und +\textbf{B}i\textbf{c}yclo[\textbf{n}.\textbf{m}.\textbf{o}]\textbf{o}ktan dar. +Sie erfassen mit den Strukturen die Ger"uste von Tropin, Norpinan und Norbornan. + +Die Numerierung der Atome ist durch die folgenden Formeln beschrieben: + +\begin{chemistry} + gotoXY(0,0) + formula(C,C) + { ring("bc221h",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); 5: atom("5"); + 6: atom("6"); + } + } + gotoXY(50,0) + formula(C,C) + { ring("bc311h",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); 5: atom("5"); + 6: atom("6"); + } + } + gotoXY(100,0) + formula(C,C) + { ring("bc222o",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); 5: atom("5"); + 6: atom("6"); 7: atom("7"); + } + } + gotoXY(150,0) + formula(C,C) + { ring("bc321o",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); 5: atom("5"); + 6: atom("6"); 7: atom("7"); + } + } +\end{chemistry} + +Die Numerierung der Bindungen erfolgt nach den folgenden Schemata. + +\begin{chemistry} + gotoXY(0,0) + formula(C,C) + { ring("bc221h",,,L) + { 0: bond(v(0),s,l) atom("0"); 1: bond(v(1),s,l) atom("1"); + 2: bond(v(2),s,l) atom("2"); 3: bond(v(3),s,l) atom("3"); + 4: bond(v(4),s,l) atom("4"); 5: bond(v(5),s,l) atom("5"); + 1: bond(v(6),s,l) atom("6"); 4: bond(v(7),s,l) atom("7"); + } + } + gotoXY(100,0) + formula(C,C) + { ring("bc311h",,,L) + { 0: bond(v(0),s,l) atom("0"); 1: bond(v(1),s,l) atom("1"); + 2: bond(v(2),s,l) atom("2"); 3: bond(v(3),s,l) atom("3"); + 4: bond(v(4),s,l) atom("4"); 5: bond(v(5),s,l) atom("5"); + 1: bond(v(6),s,l) atom("6"); 5: bond(v(7),s,l) atom("7"); + } + } + gotoXY(150,0) + formula(C,C) + { ring("bc222o",,,L) + { 0: bond(v(0),s,l) atom("0"); 1: bond(v(1),s,l) atom("1"); + 2: bond(v(2),s,l) atom("2"); 3: bond(v(3),s,l) atom("3"); + 4: bond(v(4),s,l) atom("4"); 5: bond(v(5),s,l) atom("5"); + 1: bond(v(6),s,l) atom("6"); 6: bond(v(7),s,l) atom("7"); + 4: bond(v(8),s,l) atom("8"); + } + } + gotoXY(200,0) + formula(C,C) + { ring("bc321o",,,L) + { 0: bond(v(0),s,l) atom("0"); 1: bond(v(1),s,l) atom("1"); + 2: bond(v(2),s,l) atom("2"); 3: bond(v(3),s,l) atom("3"); + 4: bond(v(4),s,l) atom("4"); 5: bond(v(5),s,l) atom("5"); + 5: bond(v(6),s,l) atom("6"); 6: bond(v(7),s,l) atom("7"); + 1: bond(v(8),s,l) atom("8"); + } + } +\end{chemistry} + +Die Anordnung der Bindungen bei den Richtungstypen \verb+r+, \verb+t+ und +\verb+b+ wird in den nachfolgenden Formeln gezeigt. \verb+t+-Bindungen werden +durch dicke, \verb+b+-Bindungen durch gestrichelte Linien symbolisiert. + +\begin{chemistry} + gotoXY(0,100) + formula(L,R,"radial",HR,24) + { ring("bc221h",,H,L){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r); 5: bond(r); 6: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring("bc221h",,H,L){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); 5: bond(t,t); 6: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o); 5: bond(b,o); 6: bond(b,o);} + } + formula(L,R,"radial",HR,24) + { ring("bc311h",,H,L){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r); 5: bond(r); 6: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring("bc311h",,H,L){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); 5: bond(t,t); 6: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o); 5: bond(b,o); 6: bond(b,o);} + } + gotoXY(0,0) + formula(L,R,"radial",HR,24) + { ring("bc222o",,H,L){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r); 5: bond(r); 6: bond(r); + 7: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring("bc222o",,H,L){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); 5: bond(t,t); 6: bond(t,t); + 7: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o); 5: bond(b,o); 6: bond(b,o); + 7: bond(b,o); } + } + formula(L,R,"radial",HR,24) + { ring("bc321o",,H,L){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); 4: bond(r); 5: bond(r); 6: bond(r); + 7: bond(r);} + } + formula(L,R,"top/bottom",HR,24) + { ring("bc321o",,H,L){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); 4: bond(t,t); 5: bond(t,t); 6: bond(t,t); + 7: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o); 4: bond(b,o); 5: bond(b,o); 6: bond(b,o); + 7: bond(b,o); } + } +\end{chemistry} + +Die Bedeutung der beiden variablen Parameter \verb+<p1>+ und \verb+<p2>+ ist folgende: +\begin{description} +\item[bc221h] (Norbornan-Ger"ust) Beide Parameter entfallen ersatzlos. (Nach neuen IUPAC-Regeln +mu"s dieses Ger"ust als 8,9,10-Trinorbornan bezeichnet werden.) +\index{Norbornan}\index{Bornan}\index{Kampher}\index{Campher} + +\item[bc311h] (Norpinan-Ger"ust) Beide Parameter entfallen ersatzlos. +\index{Norpinan}\index{Pinan} + +\item[bc321o] (Tropin-Ger"ust) Beide Parameter entfallen ersatzlos. +\index{Tropin}\index{Atropin} + +\end{description} + +Nachfolgend sind einige bizyklische Naturstoffe aus den +Ger"usten der Bibliothek aufgebaut worden. +\index{Kampher}\index{Campher}\index{Tropin}\index{Cineol}\index{Bizyklen} +\index{Kokain} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry}[cineol] + formula(C,C,"Cineol",HA,48) + { ring("bc222o",,,L) + { 2: bond(t); 2: bond(b); + 3: atom("O"); + 4: bond(r); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"Cineol",HA,48) + { ring("bc222o",,,L) + { 2: bond(t); 2: bond(b); + 3: atom("O"); + 4: bond(r); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"Campher",HA,48) + { ring("bc221h",,,L) + { 3: bond(r,=C) atom("O"); + 4: bond(r); + 6: bond(t); 6: bond(b); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"Campher",HA,48) + { ring("bc221h",,,L) + { 3: bond(r,=C) atom("O"); + 4: bond(r); + 6: bond(t); 6: bond(b); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} + formula(C,C,"Kokain",HA,48) + { ring("bc321o",,,L) + { 2: bond(t) atom("C",C,R) atom("OOCH$_3$",L); + 3: bond(b) atom("O",C,R) atom("COC$_6$H$_5$",L); + 0: atom("N") bond(r) atom("H"); + } + } +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(C,C,"Kokain",HA,48) + { ring("bc321o",,,L) + { 2: bond(t) atom("C",C,R) atom("OOCH$_3$",L); + 3: bond(b) atom("O",C,R) atom("COC$_6$H$_5$",L); + 0: atom("N") bond(r) atom("H"); + } + } +\end{prog} +\end{minipage}\end{fullpage} + +%IK 20.3.2001 begin +% +% +\newpage\section{Die Bibliothek \texttt{polycyclib.pm}}\label{polycyclibsec} +\index{Bibliothek!polycyclib.pm}\index{polycyclib.pm}\index{Naturstoffe} +\index{Polyzyklen} +In diesem Abschnitt werden die polyzyklischen Ringstrukturen erl"autert, die durch das +Bibliotheksmodul \verb+polycyclib.pm+ verf"ugbar gemacht werden. In einem +\LaTeX-Dokument laden Sie es mit den Zeilen +\begin{prog} +\begin{chemspecial} + require("polycyclib") +\end{chemspecial} +\end{prog} +im Vorspann. Die folgenden Erkl"arungen folgen dem Schema, das bereits +bei $\to$\verb+ring+ angewandt wurde, f"ur n"ahere Erkl"arungen siehe die +Beschreibung des Befehls. + +Die Bibliothek enth"alt die folgenden polyzyklischen Strukturen und ihre +Kodierung \verb+<type>+: + +{\centering\begin{chemistry} + formula(L,R,"tetrahedrane",HA,48) + { ring("tetrahedrane",,,L){}} + formula(L,R,"cubane",HA,48) + { ring("cubane",,,L){}} +% formula(L,R,"pring",HA,48) +% { ring("pring",,,L){}} +\end{chemistry} +} + +Sie erfassen mit den Strukturen die Ger"uste von Tetrahedran und Kuban. + +Die Numerierung der Atome ist durch die folgenden Formeln beschrieben: + +{\centering\begin{chemistry} + gotoXY(0,0) + formula(C,C) + { ring("tetrahedrane",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + } + } + gotoXY(50,0) + formula(C,C) + { ring("cubane",,,L) + { 0: atom("0"); 1: atom("1"); + 2: atom("2"); 3: atom("3"); + 4: atom("4"); 5: atom("5"); + 6: atom("6"); 7: atom("7"); + } + } +\end{chemistry} +} + +Die Numerierung der Bindungen erfolgt nach den folgenden Schemata. + +{\centering\begin{chemistry} + gotoXY(0,0) + formula(C,C) + { ring("tetrahedrane",,,LL) + { 0: bond(v(0),s,L) atom("0"); 0: bond(v(1),s,L) atom("1"); + 0: bond(v(2),s,L) atom("2"); 3: bond(v(3),s,L) atom("3"); + 1: bond(v(4),s,L) atom("4"); 2: bond(v(5),s,L) atom("5"); + } + } + gotoXY(100,0) + formula(C,C) + { ring("cubane",,,LL) + { 0: bond(v(0),s,L) atom("0"); 1: bond(v(1),s,L) atom("1"); + 2: bond(v(2),s,L) atom("2"); 3: bond(v(3),s,L) atom("3"); + 0: bond(v(4),s,L) atom("4"); 1: bond(v(5),s,L) atom("5"); + 2: bond(v(6),s,L) atom("6"); 3: bond(v(7),s,L) atom("7"); + 4: bond(v(8),s,L) atom("8"); 5: bond(v(9),s,L) atom("9"); + 6: bond(v(10),s,L) atom("10"); 7: bond(v(11),s,L) atom("11"); + } + } +\end{chemistry} +} + +Die Anordnung der Bindungen bei den Richtungstypen \verb+r+, \verb+t+ und +\verb+b+ wird in den nachfolgenden Formeln gezeigt. \verb+t+-Bindungen werden +durch dicke, \verb+b+-Bindungen durch gestrichelte Linien symbolisiert. + +{\centering\begin{chemistry} + formula(L,R,"radial",HR,24) + { ring("tetrahedrane",,H,L){ 0: bond(r); 1: bond(r); 2: bond(r); + 3: bond(r); } + } + formula(L,R,"top/bottom",HR,24) + { ring("tetrahedrane",,H,L){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); + 3: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); + 3: bond(b,o);} + } + + formula(L,R,"radial",HR,24) + { ring("cubane",,,L,30){ 0: bond(r); 1: bond(r); 2: bond(r); 3: bond(r); + 4: bond(r); 5: bond(r); 6: bond(r); 7: bond(r); + } + } + formula(L,R,"top/bottom",HR,24) + { ring("cubane",,,L,30){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); 3: bond(t,t); + 4: bond(t,t); 5: bond(t,t); 6: bond(t,t); 7: bond(t,t); + 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); 3: bond(b,o); + 4: bond(b,o); 5: bond(b,o); 6: bond(b,o); 7: bond(b,o); } + } + +% formula(L,R,"radial",HR,24) +% { ring("pring",,,L,30){ 0: bond(r); 1: bond(r); 2: bond(r); 3: bond(r); +% 4: bond(r); 5: bond(r); +% } +% } +% formula(L,R,"top/bottom",HR,24) +% { ring("pring",,,L,30){ 0: bond(t,t); 1: bond(t,t); 2: bond(t,t); 3: bond(t,t); +% 4: bond(t,t); 5: bond(t,t); +% 0: bond(b,o); 1: bond(b,o); 2: bond(b,o); 3: bond(b,o); +% 4: bond(b,o); 5: bond(b,o); } +% } +\end{chemistry} +} + +Die Bedeutung der beiden variablen Parameter \verb+<p1>+ und \verb+<p2>+ ist folgende: +\begin{description} +\item[tetrahedrane] Der Parameter \verb+<p1>+ ist bedeutungslos, wohingegen +\verb+<p2>+ den Drehwinkel des gesamten Ger"ustes darstellt. +\index{Tetrahedran} + +\item[cubane] Der Parameter \verb+<p1>+ ist bedeutungslos, wohingegen +\verb+<p2>+ den Drehwinkel des gesamten Ger"ustes darstellt. +\index{Kuban} + +\end{description} + +Als Beispiel folgt die Formel des 2-\textit{tert}-Butylcubylcubans. + +\begin{fullpage}\begin{minipage}{5cm} +\begin{chemistry} +formula(L,R) +{ + ring("cubane",,,L){ + 1: bond(r,,L) + ring("cubane",7,,L,,0){ + 0: bond(r) atom("(H$_3$C)$_3$C",R); + }; + } +} +\end{chemistry} +\end{minipage}\hfil\begin{minipage}{0.5\textwidth} +\begin{prog} +\begin{chemistry} + ring("cubane",,,L){ + 1: bond(r,,L) + ring("cubane",7,,L,,0){ + 0: bond(r) atom("(H$_3$C)$_3$C",R); + }; + } +\end{prog} +\end{minipage}\end{fullpage} + +Als umfangreicheres Beispiel folgt die Synthese des Kubans:\index{Kuban!Synthese}\index{Synthese!Kuban} + +\begin{chemistry} +multiline(3,L) +{ % upper line + formula(L,R,"Zyklopenten-5-on"){ + ring(,,H3=,,5,-90){ + 0: bond(r,=C) atom("O"); + } + } + arrow(){ + text(T,C){ formula(C,C){ atom("1. NBS, 2. Br$_2$") }} + text(B,C){ formula(C,C){ atom("3. N(C$_2$H$_5$)$_3$") }} + } + space(R) + formula(L,R){ + ring(,,H1=3=,,5,-90){ + 0: bond(r,=C) atom("O"); + 4: bond(r) atom("Br",L); + } + } + bracket() + space(R) + arrow(){} + formula(L,R){ + ring("bc221h",,0=,L){ + 6: bond(r,=C) atom("O"); + 4: bond(r) atom("Br",L); + 3: bond(-30;-90,=) branch { bond(-45) atom("Br",L); } bond(-170) + saveXY(#1) bond(-120,=) atom("O"); + 2: bond(#1); + } + } + ; + + % middle line + arrow(){ + text(T,C){ formula(C,C){ atom("h$\nu$") }} + } + formula(L,R){ + ring("cubane",,1-2-3s5s6-7-9-10-11-,NN){ + 3: saveXY(#1); 0: bond(150) branch { bond(135,=C) atom("O"); } bond(#1); + 3: bond(r) atom("Br", R); + 5: saveXY(#2); 1: bond(-60) branch { bond(0,=C) atom("O"); } bond(#2); + 5: bond(r) atom("Br", L); + } + } + arrow(,5){ + text(T,C){ formula(C,C){ atom("1. KOH/H$_2$O") }} + text(B,C){ formula(C,C){ atom("2. H$_3$O$^\oplus$") }} + } + formula(L,R){ + ring("cubane",,1-2-3-6-7-9-10-11-,NN){ + 3: bond(r) atom("HOOC", R); + 5: bond(r) atom("COOH", L); + } + } + ; + + % lower line + arrow(,5){ + text(T,C){ formula(C,C){ atom("1. SOCl$_2$") }} + text(B,C){ formula(C,C){ atom("2. HO-C(CH$_3$)$_3$, 3. $\Delta$") }} + } + formula(L,R,"Kuban"){ + ring("cubane",,,NN){} + } + ; +} +\end{chemistry} +\begin{prog} +multiline(3,L) +{ % upper line + formula(L,R,"Zyklopenten-5-on"){ + ring(,,H3=,,5,-90){ + 0: bond(r,=C) atom("O"); + } + } + arrow(){ + text(T,C){ formula(C,C){ atom("1. NBS, 2. Br$_2$") }} + text(B,C){ formula(C,C){ atom("3. N(C$_2$H$_5$)$_3$") }} + } + space(R) + formula(L,R){ + ring(,,H1=3=,,5,-90){ + 0: bond(r,=C) atom("O"); + 4: bond(r) atom("Br",L); + } + } + bracket() + space(R) + arrow(){} + formula(L,R){ + ring("bc221h",,0=,L){ + 6: bond(r,=C) atom("O"); + 4: bond(r) atom("Br",L); + 3: bond(-30;-90,=) branch { bond(-45) atom("Br",L); } bond(-170) + saveXY(#1) bond(-120,=) atom("O"); + 2: bond(#1); + } + } + ; + + % middle line + arrow(){ + text(T,C){ formula(C,C){ atom("h$\nu$") }} + } + formula(L,R){ + ring("cubane",,1-2-3s5s6-7-9-10-11-,NN){ + 3: saveXY(#1); 0: bond(150) branch { bond(135,=C) atom("O"); } bond(#1); + 3: bond(r) atom("Br", R); + 5: saveXY(#2); 1: bond(-60) branch { bond(0,=C) atom("O"); } bond(#2); + 5: bond(r) atom("Br", L); + } + } + arrow(,5){ + text(T,C){ formula(C,C){ atom("1. KOH/H$_2$O") }} + text(B,C){ formula(C,C){ atom("2. H$_3$O$^\oplus$") }} + } + formula(L,R){ + ring("cubane",,1-2-3-6-7-9-10-11-,NN){ + 3: bond(r) atom("HOOC", R); + 5: bond(r) atom("COOH", L); + } + } + ; + + % lower line + arrow(,5){ + text(T,C){ formula(C,C){ atom("1. SOCl$_2$") }} + text(B,C){ formula(C,C){ atom("2. HO-C(CH$_3$)$_3$, 3. $\Delta$") }} + } + formula(L,R,"Kuban"){ + ring("cubane",,,NN){} + } + ; +} +\end{prog} +%IK 20.3.2001 end + +\newpage\section{Das Includefile \texttt{natur.inc}}\label{sec:natur} +Dem Chemiepaket liegt eine kleine Includedatei \verb+natur.inc+ bei (Listing +in Abschnitt~\ref{naturinc}), in der eine gewi"se (gr"o"ser werdende) Anzahl an +Makros zusammengefa"st ist, die die Arbeit mit bestimmten Verbindungsklassen, +vor allem Naturstoffen, erleichtern sollen. +Sie wird wie folgt in ein \LaTeX-Dokument eingebunden: +\begin{prog} +\begin{chemspecial} +include(`natur.inc') +\end{chemspecial} +\end{prog} +Es ist wahrscheinlich, da"s Sie die Makros in der vorliegenden Form noch nicht +besonders n"utzlich finden; da es aber schwer ist, Makros f"ur alle denkbaren +Anwendungsf"alle zu schreiben, ohne die Makros mit 50 Parametern zu versehen, +schlage ich vor, sie als Fundus zu betrachten und f"ur die eigenen +Bed"urfnisse Anpassungen vorzunehmen. Wie immer, sind auch in dieser Beziehung +Anregungen sehr willkommen, um f"ur nachfolgende Distributionen eine +eventuell sinnvollere Datei zu liefern:-) + +Die einzelnen Makros werden im folgenden besprochen. Sie erzeugen jeweils ein +typisches Ger"ust f"ur eine bestimmte Verbindungsklasse. Wichtige Schl"usselpositionen +werden dabei abgespeichert und k"onnen f"ur Modifikationen mittels \verb+restoreXY+ +angesprungen werden; die Nummern der betreffenden Punkte wird jeweils im folgenden +Text mitgeteilt. Einige Makros erwarten Parameter, die das Grundger"ust ebenfalls +modifizieren, zum Beispiel \verb+androstane+ oder \verb+cholane+ f"ur das +Steroidmakro, um Androstan- oder Cholanger"uste zu erzeugen. Weitere Modifikationen +sind m"oglich, indem Bindungslisten f"ur Ringe als Parameter "ubergeben werden. +Schlie"slich k"onnen kleine Formelbeschreibungen als Parameter auftreten. +Anhand der Beispiele sollten Sie jedoch die Anwendung der Makros verstehen k"onnen. + +Beachten Sie, da"s diese Makros nicht beliebig verallgemeinert sind, es werden +daher immer Strukturen auftreten, die nicht unmittelbar mit diesen Makros zu +setzen sind; in diesen F"allen k"onnen Sie das Makro kopieren und modifizieren +oder --~in komplizierten F"allen~-- die ganze Struktur ohne Makro beschreiben, +was unter Umst"anden einfacher sein kann. + +\subsection*{TERPEN}\index{Terpene}\index{Makros!Terpene} +Dieses Makro erzeugt ein Menthanger"ust, das als Grundlage f"ur einige monozyklische +Monoterpene dienen kann. Die allgemeine Form lautet +\begin{prog} +TERPEN_(<bliste>, <C2-Subs>) +\end{prog} +\verb+<bliste>+ ist dabei die Bindungsliste f"ur den Ring, \verb+<C2-Subs>+ ist +die Beschreibung eines Substituenten an C$^2$. Ist kein Substituent vorhanden, +schreiben Sie einfach \verb+`'+ als leere Liste. Die Positionen von C$^1$, C$^8$ und +C$^3$ werden in den Koordinaten Eins bis Drei gespeichert. +Die folgende Formel zeigt Grundger"ust und Lage der gelieferten Punkte: + +\begin{chemistry} + formula(C,C,"T{}ERPEN\_",HR,24) + { TERPEN_(H) restoreXY(#1) atom("1") restoreXY(#2) atom("2") restoreXY(#3) atom("3") } +\end{chemistry} + +Einige Beispiele zeigen die Anwendung der Bindungsliste, des Substituenten +sowie der gespeicherten Punkte: + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"1-p-Menthen",HR,24) + { TERPEN_(H3=) restoreXY(#1) bond(90) } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"1-p-Menthen",HR,24) + { TERPEN_(H3=) restoreXY(#1) bond(90) } +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Nerol",HR,24) + { TERPEN_(H3=5s) + restoreXY(#1) bond(90) + restoreXY(#3) bond(-30) atom("O",C,R) atom("H",L) + restoreXY(#2) bond(90,=) + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Nerol",HR,24) + { TERPEN_(H3=5s) + restoreXY(#1) bond(90) + restoreXY(#3) bond(-30) atom("O",C,R) atom("H",L) + restoreXY(#2) bond(90,=) + } +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Carvenon",HR,24) + { TERPEN_(H5=,bond(30) atom("O")) + restoreXY(#1) bond(90) + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Carvenon",HR,24) + { TERPEN_(H5=,bond(30) atom("O")) + restoreXY(#1) bond(90) + } +\end{prog} +\end{minipage} +\end{fullpage} + +% +% +\subsection*{STEROID}\index{Steroide}\index{Makros!Steroide} +Dieses Makro hat den Aufbau +\begin{prog} +STEROID_(<bliste>, <type>) +\end{prog} +und erzeugt Steroidstrukturen gem"a"s \verb+<type>+. Die m"oglichen Typen entsprechen +den wichtigsten Grundkohlenwasserstoffen und sind in der folgenden Aufstellung enthalten. +Die Ziffern an manchen Atomen entsprechen der Nummer des betreffenden gespeicherten +Koordinatenpaares: + +\begin{fullpage} +\begin{chemistry} + gotoXY(0,0) + formula(C,C,"S{}TEROID\_",HR,24) + { STEROID_(H) + restoreXY(#1) atom("1") restoreXY(#2) atom("2") + restoreXY(#3) atom("3") restoreXY(#4) atom("4") + restoreXY(#5) atom("5") restoreXY(#6) atom("6") + restoreXY(#7) atom("7") + } + gotoXY(100,0) + formula(C,C,"estrane",HR,24) + { STEROID_(H, estrane) } + gotoXY(200,0) + formula(C,C,"androstane",HR,24) + { STEROID_(H, androstane) } + gotoXY(300,0) + formula(C,C,"cholane",HR,24) + { STEROID_(H, cholane) } + gotoXY(0,100) + formula(L,C,"cholestane",HR,24) + { STEROID_(H, cholestane) } + gotoXY(150,100) + formula(L,C,"ergostane",HR,24) + { STEROID_(H, ergostane) } +\end{chemistry} +\end{fullpage} + +\verb+<bliste>+ ist eine Bindungsliste, die zum Ring A geh"ort. Mit ihrer Hilfe +kann der Ring aromatisiert oder mit Doppelbindungen versehen werden. +Zur weiteren Modifikation k"onnen die folgenden Koordinaten benutzt werden, die +auch in der "Ubersicht oben durch Ziffern wiedergegeben wurden: + +\begin{tabular}{llll}\toprule +Nummer & Atom & Nummer & Atom\\\midrule +1 & C$^{3}$ & 2 & C$^{10}$ \\ +3 & C$^{13}$ & 4 & C$^{5}$ \\ +5 & C$^{14}$ & 6 & C$^{17}$ \\ +7 & C$^{11}$ & & \\ +\bottomrule +\end{tabular} + +Einige Beispiele sollen die Anwendung zeigen. + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"{}""Ostradiol",HR,24) + { STEROID_(O) + restoreXY(#2) bond(90,<<) + restoreXY(#1) bond(-150) atom("OH",R) %// 20-01-2000 IK + restoreXY(#6) bond(30) atom("OH",L) %// 20-01-2000 IK + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"{}""Ostradiol",HR,24) + { STEROID_(O) + restoreXY(#2) bond(90,<<) + restoreXY(#1) bond(-150) atom("OH",R) + restoreXY(#6) bond(30) atom("OH",L) + } +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Testosteron",HR,24) + { STEROID_(H5=, androstane) + restoreXY(#1) bond(-150,=C) atom("O") + restoreXY(#6) bond(30) atom("CHO",L) %// 20-01-2000 IK + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Testosteron",HR,24) + { STEROID_(H5=, androstane) + restoreXY(#1) bond(-150,=C) atom("O") + restoreXY(#6) bond(30) atom("CHO",L) + } +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R,"Cortison",HR,24) + { STEROID_(H5=, androstane) + restoreXY(#1) bond(-150,=C) atom("O") + restoreXY(#7) bond(150,=C) atom("O") + restoreXY(#6) bond(30) branch{ bond(90,=C) atom("O"); } + bond(-30; 30) atom("OH",L) + restoreXY(#6) bond(90) atom("O",C,L) atom("H",R) + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R,"Cortison",HR,24) + { STEROID_(H5=, androstane) + restoreXY(#1) bond(-150,=C) atom("O") + restoreXY(#7) bond(150,=C) atom("O") + restoreXY(#6) bond(30) branch{ bond(90,=C) atom("O"); } + bond(-30; 30) atom("OH",L) + restoreXY(#6) bond(90) atom("O",C,L) atom("H",R) + } +\end{prog} +\end{minipage} +\end{fullpage} + + +\subsection*{ISOPREN}\index{Isoprene}\index{Makros!Isoprene} +Dieses Makro erzeugt eine Isopreneinheit in zwei verschiedenen Formen. Sie +dient zum Aufbau von Polyprenketten +Die allgemeine Form lautet +\begin{prog} +ISOPREN_(<bond_len>) +ISOPREN1_(<bond_len>, <bond_type>) +\end{prog} +\verb+<bond_len>+ ist die Bindungsl"ange einer Bindung, die zum Startpunkt +der eigentlichen Einheit f"uhrt. Sie mu"s mit der Angabe \verb+`0'+ auf Null +gesetzt werden f"ur eine isolierte Einheit und kann mit \verb+`'+ leer gelassen +oder ignoriert werden f"ur den Fall aneinanderh"angender Einheit f"ur Polyprene. +Mit \verb+<bond_type>+ k"onnen Sie die Bindungsform f"ur eine der Doppelbindungen +angeben (Verwendung bei der terminalen $\psi$-Einheit des Carotens). +Die folgenden Formeln zeigen die Grundger"uste mit \verb+<bond_len>+ gleich +Null: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} +formula(L,R,"I{}SOPREN\_",HR,24) +{ ISOPREN_(0) } +formula(L,R,"I{}SOPREN1\_",HR,24) +{ ISOPREN1_(0) } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(L,R,"I{}SOPREN\_",HR,24) +{ ISOPREN_(0) } +formula(L,R,"I{}SOPREN1\_",HR,24) +{ ISOPREN1_(0) } +\end{prog} +\end{minipage} +\end{fullpage} + +Einige Beispiele zeigen die Anwendung der Einheiten zum Aufbau von +Carotenen:\index{Caroten} +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} +formula(T,B,"$\beta,\beta$-Caroten",HR,24) +{ ring(,,H4=) + { 3: bond(t); 3: bond(b); + 5: bond(r); + 4: ISOPREN_ + ISOPREN_ bond(r; r/,=; r) + ISOPREN1_ + ISOPREN1_ ring(,0,H0=,,,r) + { 1: bond(r); + 5: bond(t); 5: bond(b); + }; + } +} +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.3\textwidth} +\begin{prog} +formula(T,B,"$\beta,\beta$-Caroten",HR,24) +{ ring(,,H4=) + { 3: bond(t); 3: bond(b); + 5: bond(r); + 4: ISOPREN_ + ISOPREN_ bond(r; r/,=; r) + ISOPREN1_ + ISOPREN1_ ring(,0,H0=,,,r) + { 1: bond(r); + 5: bond(t); 5: bond(b); + }; + } +} +\end{prog} +\end{minipage} +\end{fullpage} + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} +formula(T,B,"$\beta,\psi$-Caroten",HR,24) +{ ring(,,H4=) + { 3: bond(t); 3: bond(b); + 5: bond(r); + 4: ISOPREN_ + ISOPREN_ bond(r; r/,=; r) + ISOPREN1_ + ISOPREN1_ + ISOPREN1_(,`-') + bond(r/,=) branch { bond(r/t); } bond(r); + } +} +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.3\textwidth} +\begin{prog} +formula(T,B,"$\beta,\psi$-Caroten",HR,24) +{ ring(,,H4=) + { 3: bond(t); 3: bond(b); + 5: bond(r); + 4: ISOPREN_ + ISOPREN_ bond(r; r/,=; r) + ISOPREN1_ + ISOPREN1_ + ISOPREN1_(,`-') + bond(r/,=) branch { bond(r/t); } bond(r); + } +} +\end{prog} +\end{minipage} +\end{fullpage} + + +\subsection*{AA}\index{AA}\index{Makro!AA}\index{Aminos""aure} +Dieser Baustein erleichtert die Darstellung von Aminos"auren in einer textuellen +Art und Weise ohne Ber"ucksichtigung der Stereostruktur. Die allgemeine Syntax +\begin{prog} +AA_(<N-Terminus>, <C-Terminus>, <Seitenkette>) +\end{prog} +sieht zwei Parameter vor, die den N- beziehungsweise C-Terminus beschreiben. Die +Angaben \verb+H+ beziehungsweise \verb+OH+ erzeugen die terminalen Sequenzen +H$_2$N- und -COOH. Diese Positionen k"onnen frei bleiben und erlauben auf diese +Weise die Darstellung von Oligopeptiden. Sie k"onnen aber auch beliebige +Formelsequenzen enthalten, um ungew"ohnliche Endgruppen zu zeichnen. Der dritte +Parameter erzeugt die Seitenkette der Aminos"aure. + +\begin{chemistry} +formula(L,R,"A{}A\_",HR,24) +{ AA_(atom("\texttt{<N-Terminus>}",L,R), + atom("\texttt{<C-Terminus>}",L), atom("\texttt{<Seitenkette>}", TL)) } +\end{chemistry} + +Die folgenden Beispiele zeigen den Einsatz des Makros. Zur besseren "Ubersicht +wird dabei die Includedatei \verb+utils.inc+, die im Abschnitt~\ref{sec:utils} +beschrieben wird, eingesetzt. + +Die Grundform einer Aminos"aure wird durch die Termini H und OH erreicht: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} +formula(L,R,"Glycin",HR,24) +{ AA_(H,OH,atom("H")) } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(L,R,"Glycin",HR,24) +{ AA_(H,OH,atom("H")) } +\end{prog} +\end{minipage} +\end{fullpage} + +F"ur ein einfaches Dipeptid darf die erste Aminos"aure keinen C-Terminus, die +zweite keinen N-Terminus erhalten: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} +formula(L,R,"H-Gly-Val-OH",HR,24) +{ AA_(H,,atom("H")) + bond(0) + AA_(,OH,branch{atom("C",C,R) atom("H$_2$",L);} iPr_(-90)) } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} +formula(L,R,"H-Gly-Val-OH",HR,24) +{ AA_(H,,atom("H")) + bond(0) + AA_(,OH,branch{atom("C",C,R) atom("H$_2$",L);} iPr_(-90)) +} +\end{prog} +\end{minipage} +\end{fullpage} + +Um eine ungew"ohnliche Abs"attigung der terminalen Atome anzuzeigen, k"onnen +auch vollkommen andere Formelelemente spezifiziert werden: +\begin{fullpage} +\begin{minipage}{.5\fullwidth} +\begin{chemistry} +formula(L,R,"Ph-Gly-Val-OiPr",HR,24) +{ AA_(ring(,0,,,,0){} bond(0),,atom("H")) + bond(0) + AA_(,bond(0) OEt_, + branch{atom("C",C,R) atom("H$_2$",L);} iPr_(-90)) } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\fullwidth} +\begin{prog} + formula(L,R,"Ph-Gly-Val-OiPr",HR,24) + { AA_(ring(,0,,,,0){} bond(0),,atom("H")) + bond(0) + AA_(,bond(0) OEt_, + branch{atom("C",C,R) atom("H$_2$",L);} + iPr_(-90)) + } +\end{prog} +\end{minipage} +\end{fullpage} + + +\newpage\section{Das Includefile \texttt{utils.inc}}\label{sec:utils} +Eine weitere Includedatei ist \verb+utils.inc+ bei (Listing +in Abschnitt~\ref{utilsinc}), in der sehr kleine Makros zu finden sind, die +immer wiederkehrende Schreibarbeiten abk"urzen helfen. +Sie wird wie folgt in ein \LaTeX-Dokument eingebunden: +\begin{prog} +\begin{chemspecial} +include(`utils.inc') +\end{chemspecial} +\end{prog} + +Sie enth"alt die folgenden Makros. +\begin{prog} +Me_ % erzeugt -CH3 +eM_ % dto H3C- +Et_ % erzeugt -CH2CH3 +tE_ % dto H3CH2C- +iPr_(<dir>) % dto -CH(CH3)2 + +OH_ % erzeugt -OH +HO_ % dto HO- +NH2_ % erzeugt -NH2 +H2N_ % dto H2N- +NH2p_ % erzeugt -N(+)H2 +pH2N_ % dto H2N(+)- +NMe2_ % erzeugt -N(CH3)2 +Me2N_ % dto (H3C)2N- +NMe2p_ % erzeugt -N(+)(CH3)2 +pMe2N_ % dto (H3C)2N(+)- +OMe_ % dto -OCH3 +MeO_ % dto H3CO- +OEt_ % dto -OCH2CH3 +EtO_ % dto H3CH2CO- + +COOH_ % dto -COOH +HOOC_ % dto HOOC- +COOMe_ % dto -COOCH3 +MeOOC_ % dto H3COOC- +COOEt_ % dto -COOCH2CH3 +EtOOC_ % dto H3CH2COOC- + +SO3H_ % dto -SO3H +HO3S_ % dto HO3S- +SO3m_ % dto -SO3(-) +mO3S_ % dto (-)O3S- + +Ph_{...} % Phenyl +Ph_(<angle>){...} % Phenyl +\end{prog} +%IK 19.1.2000 begin +Der Rumpf von \verb+Ph_+ entspricht dem Rumpf eines normalen \verb+ring+"=Befehls +und kann alle dort erlaubten Operationen enthalten oder leer bleiben. \verb+iPr_+ +erzeugt einen abzweigenden Isopropylrest, dessen Richtung mit dem Argument +festgelegt werden mu"s. Dieses besteht aus einer Winkelangabe. + +Einige Beispiele zeigen die Anwendungsm"oglichkeiten. Das Makro zur Erzeugung des +Phenylringes weist einen optionalen Parameter zur Angabe des Drehwinkels des Ringes +auf, der zur Darstellung von Benzen als Grundk"orper der Struktur verwendet wird, in den +Beispielen 90\textdegree. Der Defaultwinkel \verb+r+ f"ur diesen Parameter f"uhrt zur +Darstellung von Phenylsubstituenten: +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} + formula(L,R) + { Ph_(90) + { 0: iPr_(r); + 1: bond(r) COOH_; + 4: bond(r) iPr_(rt) bond(r/) HOOC_; } + } + formula(L,R) + { Ph_(90) + { 1: bond(r) OH_; + 4: bond(r) Ph_{}; + 2: bond(r) Ph_{ 5: bond(r) MeO_; }; + } + } +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} + formula(L,R) + { Ph_(90) + { 0: iPr_(r); + 1: bond(r) COOH_; + 4: bond(r) iPr_(rt) bond(r/) HOOC_; } + } + formula(L,R) + { Ph_(90) + { 1: bond(r) OH_; + 4: bond(r) Ph_{}; + 2: bond(r) Ph_{ 5: bond(r) MeO_; }; + } + } +\end{prog} +\end{minipage} +\end{fullpage} +%IK 19.1.2000 end + + +%IK 9.5.2000 end +\newpage\section{Includefiles f"ur Strukturen nach \textsc{Kekule}: + \texttt{condensed.inc} und \texttt{cyclohexanes.inc}}\label{sec:kekule} +Diese Includedateien wurden freundlicherweise von Herrn Dr.\,Kenvard Vaughan +bereitgestellt und sind im Unterverzeichnis \verb+kv+ zu finden. Sie werden +wie die anderen Includedateien auch eingebunden und enthalten Makros, +die den Satz von Strukturformeln nach \textsc{Kekule} bedeutend +vereinfachen. Beispiele aus der Dokumentation:\index{Strukturformel!nach Kekule} +\index{Kekule-Strukturformel} +\begin{prog} +\begin{chemspecial} +define(`bndlen_', `N') +include(`condensed.inc') +include(`cyclohexanes.inc') +\end{chemspecial} + +\begin{chemistry} + formula(L,R){_h(0) hk_(_h) co_ hk_(_h, bond(l,,L) vk_(_h) _h) hk_(_h) _h} + space(R) space(R) + formula(L,R){_ch3(,0) ch2_ ch_(,90, _ch2ch3(-), -45) _ch2ch3 } + space(R) space(R) + formula(L,R){_cho(-,-30) _kPh(_cho,_br,_och3,,_cooch2ch3(-)) } +\end{chemistry} +\end{prog} +\begin{chemistry} + formula(L,R){_h(0) hk_(_h) co_ hk_(_h, bond(l,,L) vk_(_h) _h) hk_(_h) _h} + space(R) space(R) + formula(L,R){_ch3(,0) ch2_ ch_(,90, _ch2ch3(-), -45) _ch2ch3 } + space(R) space(R) + formula(L,R){_cho(-,-30) _kPh(_cho,_br,_och3,,_cooch2ch3(-)) } +\end{chemistry} + +Beispiele f"ur Zyklohexane: +\begin{prog} +\begin{chemistry} + defaulz + formula(L,R){ chex_(C) + c1_(_h,_h) + c2_(_h,_h) + c3_(_h,_h) + c4_(_h,_h) + c5_(_h,_h) + c6_(_h,_h) + } + space(R) space(R) space(R) space(R) + formula(L,R){ chex_(C) + c1_(_o) + c2_(,_oh) + c3_(,_br) + c4_(o_(r) _ch3) + } +\end{chemistry} +\end{prog} +\begin{chemistry} + defaulz + formula(L,R){ chex_(C) + c1_(_h,_h) + c2_(_h,_h) + c3_(_h,_h) + c4_(_h,_h) + c5_(_h,_h) + c6_(_h,_h) + } + space(R) space(R) space(R) space(R) + formula(L,R){ chex_(C) + c1_(_o) + c2_(,_oh) + c3_(,_br) + c4_(o_(r) _ch3) + } +\end{chemistry} + +Zu den beiden Includedateien existieren die ausf"uhrlichen Dokumentationen +\verb+condensed_doc.ps+ und \verb+cyclohexanes_doc.ps+. +%IK 9.5.2000 end + + +% +% +% ------------------------------------------- +% ------------------------------------------- +% ------------------------------------------- +% +% +\begin{appendix} +%IK 19.1.2000 begin +\chapter{Das Programm} +\section{History} +\begin{description} +\item[20-OCT-1999] + (\verb+chemie.pl+ version 1.0a 1999-10-20, \verb+be.pm+)\\ + Setting of \verb+\unitlength+ enclosed in a group. +\item[09-JAN-2000] + (\verb+ochem.sty+ version 3-0b 2000-01-09, \verb+streambuf.pm+)\\ + Additional bond types \verb+>>+, \verb+>.+ and \verb+b+. +\item[17-JAN-2000] + (\verb+mncyclib.pm+ version 1.1)\\ + \verb+furanose+ ring type for saccarid chemistry. +\item[19-JAN-2000] + (\verb+ochem.sty+ version 3-0c 2000-01-19, \verb+streambuf.pm+, \verb+chemie.pl+)\\ + Additional bond type \verb+~+. The length of a bond can now be marked by + a various number of markers N,n,L,l,S and s, representing additive terms. + Command \verb+package+ allows to pass packages to the intermediate + \LaTeX{} file, supporting macros in text position of \verb+atom+. +%IK 19.4.2000 begin +\item[19-APR-2000] + Some undesired spaces are eliminated thanks to S.\,Seckinge, Freiburg + (\verb+ochem.sty+ version 3-0d 2000-04-19, \verb+be.pm+). +%IK 19.4.2000 end +\item[10-APR-2001] + Creation of EPS, JPG and PNG supplied. Minor changes in the perl code. +\end{description} +%IK 19.1.2000 end + +\section{Danke sch"on!} +Einigen Benutzer (Herr Dr.\,Kenward Vaughan sowie Herrn Oliver B"urschaper) +verdanke ich wichtige Anregungen (fehlende Bindungstypen, Furanoseringe, die +M"oglichkeit, Makros in \verb+atom+"=Befehlen einzusetzen) und Meldungen von +Fehlern. + +Herrn Dr.\,Kenward Vaughan danke ich fernerhin f"ur seinen Einsatz bei der +Entwicklung der Makros zur Darstellung von Formeln in der Kekule"=Darstellung, +die im Unterverzeichnis \verb+kv+ enthalten sind. + +\iffalse +\chapter{Listings} +{\textwidth=\fullwidth +In diesem Kapitel sind die Listings wichtiger Hilfsdateien enthalten. Diese +k"onnen w"ahrend des Lesens der Beschreibungen die Umsetzung in ein Programm oder +Makro zeigen. + +\section{Listing \texttt{mncyclib.pm}}\label{sec:mncyc} +{\small +\listinginput{1}{mncyclib.pm} +} + +\section{Listing \texttt{bicyclib.pm}}\label{sec:bicyc} +{\small +\listinginput{1}{bicyclib.pm} +} + +\section{Listing \texttt{polycyclib.pm}}\label{sec:polycyc} +{\small +\listinginput{1}{polycyclib.pm} +} + +\section{Listing \texttt{natur.inc}}\label{sec:naturinc} +{\small +\listinginput{1}{natur.inc} +} + +\section{Listing \texttt{utils.inc}}\label{sec:utilsinc} +{\small +\listinginput{1}{utils.inc} +} +} % end of textwidth=totalwidth +\fi + +\chapter{Mehr Stoff f"ur Chemies"uchtige} +Wer Formeln zeichnet, mu"s sie m"oglicherweise auch benennen, was unter +Umst"anden beliebig diffizil werden kann. Auf den Internetseiten der Firma +\verb+acdlabs+ ist jedoch eine online-Version des IUPAC-Reglements +zu finden: +\begin{prog} +http://www.acdlabs.com/iupac/nomenclature/ +\end{prog} +Eine sch"one Einf"uhrung in die korrekte Nomenklatur organischer Verbindungen +ist D.~Hellwinkel, \textit{Die systematische Nomenklatur +organischer Verbindungen}, Springer-Verlag Heidelberg. + +Als WYSIWYG-Konkurrenzprodukt zum vorliegenden \LaTeX-Paket ist das +chemische Zeichenprogramm ChemSketch der oben genannten Firma als Freeware-Version +f"ur Dosenrechner verf"ugbar: +\begin{prog} +http://www.acdlabs.com/download +\end{prog} +Es kann allerdings nicht nur Formeln zeichnen (sehr sch"on sogar), sondern +auch verschiedene Berechnungen durchf"uhren und dreidimensionale Stab- +oder Kugerl- (Kalotten)modelle zeichnen. Au"serdem besitzt es einen umfangreichen +Katalog mit Substanzen, Eigenschaften \dots. + +\end{appendix} + + + +\backmatter + +\end{document} + + + +\begin{fullpage} +\begin{minipage}{5cm} +\begin{chemistry} +\end{chemistry} +\end{minipage} +\hfil +\begin{minipage}{0.5\textwidth} +\begin{prog} +\end{prog} +\end{minipage} +\end{fullpage} + diff --git a/support/ochem/mncyclib.pm b/support/ochem/mncyclib.pm new file mode 100644 index 0000000000..1238aef67b --- /dev/null +++ b/support/ochem/mncyclib.pm @@ -0,0 +1,172 @@ +# +# mncyclib.pm +# library module for monocyclic compounds +# +print "module mncyclib version 1.1 2000-01-17\n"; + +# Zyklobutan +# parameter: "cb", , , startpos, bliste, radius +sub cb_default_ +{ + my ($iAnz, $p1, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 4; + $$iStart = $$p1 = $$iAngle = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (9, 9, 0, 0); +} + +sub cb_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + $$XYa[0] = loc->new(0,0); + $$XYa[1] = getpos($$XYa[0], -130, $$rRadius); + $$XYa[2] = getpos($$XYa[1], 140, $$rRadius); + $$XYa[3] = getpos($$XYa[2], -30, $$rRadius*1.5); + @$rThetaa = (-130, 140, -30, getangle($$XYa[3], $$XYa[0])); + @$rLena = ($$rRadius, $$rRadius, $$rRadius*1.5, + getlength($$XYa[3], $$XYa[0])); + + grep(($_->rotate($iAngle) && 0), @$XYa); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3); # start atom + @$r = (60, -100, 150, -60); + @$t = (120, 170, 90, 30); + @$b = (30, -90, -150, -90); + grep((($_ += $iAngle) && 0), @$r, @$t, @$b, @$rThetaa); +} + + + +# Zyklopentan envelope-Konformation +# parameter: "cp", conformertyp, , startpos, bliste, radius +sub cp_default_ +{ + my ($iAnz, $conf, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 5; + $$iStart = $$conf = $$iAngle = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (9, 9, 0, 0, 0); +} + +sub cp_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $conf, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + $$XYa[0] = loc->new(0,0); + if ($conf == 0) + { + $$XYa[1] = getpos($$XYa[0], -120, $$rRadius*1.5); + $$XYa[2] = getpos($$XYa[1], 170, $$rRadius); + $$XYa[3] = getpos($$XYa[2], 20, $$rRadius); + $$XYa[4] = getpos($$XYa[3], -10, $$rRadius); + @$rThetaa = (-120, 170, 20, -10, getangle($$XYa[4], $$XYa[0])); + @$rLena = ($$rRadius*1.5, $$rRadius, $$rRadius, $$rRadius, + getlength($$XYa[4], $$XYa[0])); + @$r = (80, -60, -170, 110, -50); + @$t = (150, 30, 150, 150, 30); + @$b = (30, -90, -90, -90, -90); + } + elsif ($conf == 1) + { + $$XYa[1] = getpos($$XYa[0], -160, $$rRadius); + $$XYa[2] = getpos($$XYa[1], 170, $$rRadius); + $$XYa[3] = getpos($$XYa[2], 100, $$rRadius); + $$XYa[4] = getpos($$XYa[0], 170, $$rRadius); + @$rThetaa = (-160, 170, 100, getangle($$XYa[3], $$XYa[4]), -10); + @$rLena = ($$rRadius, $$rRadius, $$rRadius, + getlength($$XYa[3], $$XYa[4]), $$rRadius); + @$r = (0, -60, -150, 120, 60); + @$t = (90, 90, 150, 90, 90); + @$b = (-30, -60, -90, -150, -150); + } + elsif ($conf == 2) + { + $$XYa[1] = getpos($$XYa[0], -160, $$rRadius); + $$XYa[2] = getpos($$XYa[1], 140, $$rRadius*1.5); + $$XYa[4] = getpos($$XYa[0], 170, $$rRadius); + $$XYa[3] = getpos($$XYa[4], -160, $$rRadius); + @$rThetaa = (-160, 140, getangle($$XYa[2], $$XYa[3]), 20, -10); + @$rLena = ($$rRadius, $$rRadius*1.5, + getlength($$XYa[2], $$XYa[3]), $$rRadius, $$rRadius); + @$r = (0, -90, 120, -120, 90); + @$t = (90, 0, 60, 150, 90); + @$b = (-30, -90, 180, -90, -60); + } + elsif ($conf == 3) + { + $$XYa[1] = getpos($$XYa[0], -160, $$rRadius); + $$XYa[2] = getpos($$XYa[1], 140, $$rRadius); + $$XYa[3] = getpos($$XYa[2], 20, $$rRadius); + $$XYa[4] = getpos($$XYa[0], 100, $$rRadius*1.5); + @$rThetaa = (-160, 140, 20, getangle($$XYa[3], $$XYa[4]), -80); + @$rLena = ($$rRadius, $$rRadius, $$rRadius, + getlength($$XYa[3], $$XYa[4]), $$rRadius*1.5); + @$r = (-30, -90, 180, -60, 80); + @$t = (30, -10, 90, 120, 150); + @$b = (-90, -90, -150, -90, 30); + } + + grep(($_->rotate($iAngle) && 0), @$XYa); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 4); # start atom + grep((($_ += $iAngle) && 0), @$r, @$t, @$b, @$rThetaa); +} + + + +# Furanosering +# parameter: "furanose", , , startpos, bliste, radius +sub furanose_default_ +{ + my ($iAnz, $conf, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 5; + $$iStart = $$conf = $$iAngle = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 9, 9, 9, 0); +} + +sub furanose_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $conf, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + $$XYa[0] = loc->new(0,0); + $$XYa[1] = getpos($$XYa[0], -30, $$rRadius*2/sqrt(3)); + $$XYa[2] = getpos($$XYa[1], -120, $$rRadius); + $$XYa[3] = getpos($$XYa[2], 180, $$rRadius); + $$XYa[4] = getpos($$XYa[3], 120, $$rRadius); + @$rThetaa = (-30, -120, 180, 120,30); + @$rLena = ($$rRadius*2/sqrt(3), $$rRadius, $$rRadius, $$rRadius, $$rRadius*2/sqrt(3)); + @$r = (90, 30, -60, -120, 150); + @$t = (150, 60, 0, -60, -150); + @$b = (30, -30, -120, 180, 120); + + grep(($_->rotate($iAngle) && 0), @$XYa); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 4); # start atom + grep((($_ += $iAngle) && 0), @$r, @$t, @$b, @$rThetaa); +} diff --git a/support/ochem/natur.inc b/support/ochem/natur.inc new file mode 100644 index 0000000000..868bfe32e2 --- /dev/null +++ b/support/ochem/natur.inc @@ -0,0 +1,127 @@ +changecom(`//') +%// M4 preprocessor include file for natural compounds +%// 17-JAN-2000 IK change opening comment marker + +%// TERPEN_(`bond list for ring', `C2 chain') +%// stored points: 1: C1,2: C8, 3: C3 +define(`TERPEN_', + `ring(,,$1) + { 3: saveXY(#1); + 5: saveXY(#3); + ifelse($2,`', `', `4: $2;') + 0: bond(-90) saveXY(#2) + bond(-150) restoreXY(#2) bond(-30); + }') + + +%// ANTHRACHEN_(`C9', `C10', `bond list for A', `bond list for B') +%// stored points: 1: C3, 2: C6 +define(`ANTHRACEN_', + `ring(,,H){ + vertex(,1,4,ifelse($3,`',`H0=2=4=',`$3')){ 1: saveXY(#1); }; + vertex(,4,1,ifelse($4,`',`H0=2=4=',`$4')){ 5: saveXY(#2); }; + ifelse($1,`',`',`3: $1;') + ifelse($2,`',`',`0: $2;') + }') + + +%// ANTHRAQUINONE_(`1' ... hydroxy on C1, C2, C4) +%// stored points: 1: C1, 2: C2, 4: C4 +define(`ANTHRAQUINONE_', + `ring(,,H1=4=) + { + vertex(,1,4,H0=2=){}; + vertex(,4,1,H3=5=){ + ifelse($1, `', `3: saveXY(#1);', `3: bond(r) atom("O",C,R) atom("H",L);') + ifelse($2, `', `4: saveXY(#2);', `4: bond(r) atom("O",C,R) atom("H",L);') + ifelse($3, `', `0: saveXY(#4);', `0: bond(r) atom("O",C,R) atom("H",L);') + }; + 0: bond(r,=C) atom("O"); + 3: bond(r,=C) atom("O"); + }') + + +%// FLAVAN_('1'=4-oxo, '1'=delta(1,2), +%// `1' .. hydroxy on C5, C7, C3', C4', C5', C3) +%// stored points: 3: C5, 4: C7, 5: C3', 6: C4', 7: C5', 8: C3 +define(`FLAVAN_', + `ring(,,H){ + vertex(,1,4,H0=2=4=){ + ifelse($3, `', `0: saveXY(#3);', `0: bond(r) atom("O",C,R) atom("H",L);') + ifelse($4, `', `2: saveXY(#4);', `2: bond(r) atom("O",C,L) atom("H",R);') + }; + ifelse($1, `', `', `0: bond(r,=C) atom("O");') + ifelse($2, `', `', `4: bond(v(4),=); ') + ifelse($8, `', `5: saveXY(#8);', `5: bond(r) atom("O",C,R) atom("H",L);') + 3: atom("O"); + 4: bond(r) ring(,1,H0=2=4=,,,r){ + ifelse($5, `', `3: saveXY(#5);', `3: bond(r) atom("O",C,R) atom("H",L);') + ifelse($6, `', `4: saveXY(#6);', `4: bond(r) atom("O",C,R) atom("H",L);') + ifelse($7, `', `5: saveXY(#7);', `5: bond(r) atom("O",C,R) atom("H",L);') + }; + } + ') + + +%// STEROID_(`bond list for A',`cholane') +%// stored points: 1: C3, 2: C10, 3: C13, 4: C5, 5: C14, 6: C17 +%// 7: C11 +define(`STEROID_', + `saveXY(#2) + ring(,4,$1){1: saveXY(#1); + 5: saveXY(#4); } + ring(,2,H){3: ring(,1,H) + { 4: ring("cpentane",2,H) + { 3: saveXY(#6); + ifelse($2,`pregnane', + `3: bond(30;-30);') + ifelse($2,`cholane', + `3: bond(30) branch{bond(90);} + bond(-30;30;-30);') + ifelse($2,`cholestane', + `3: bond(30) branch{bond(90);} + bond(-30;30;-30;30) + branch{bond(90);} bond(-30);') + ifelse($2,`ergostane', + `3: bond(30) branch{bond(90);} + bond(-30;30;-30) + branch{bond(-90);} bond(30) + branch{bond(90);} bond(-30);') + }; + 2: saveXY(#7); + 4: saveXY(#3); + 5: saveXY(#5); + }; + } + ifelse($2,`estrane',`restoreXY(#3) bond(90,<<) ') + ifelse($2,`androstane', + `restoreXY(#2) bond(90,<<) restoreXY(#3) bond(90,<<) ') + ') + +%// two isopren units (C5) +%// ISOPREN_(<bond_len0>) +%// ISOPREN1_(<bond_len0>, <bondtype>) +define(`ISOPREN_', + `bond(r,,$1; r/,=; r) + branch{ bond(rt); } bond(r/,=) ') +define(`ISOPREN1_', + `bond(r/,=) branch{ bond(r/t); } + bond(r) ifelse($2,`', `bond(r/,=)', `bond(r/,$2)') + bond(r,,$1) ') + +%// text formula for amino acids H2N-CH-COOH +%// AA_(H,,<side chain>) AA_(,OH,<side chain>) +define(`AA_', + ` ifelse($1,`H', `atom("H$_2$N",L,R) ', + `$1 atom("NH",L,R) ') + bond(0) branch{bond(-90) $3;} + atom("C",C,R) atom("H",L,C) bond(0) + atom("CO",L,R) + ifelse($2,`OH', `atom("OH",L) ', $2 ) ') + +define(`AA3D_', + ` ifelse($1,`H', `atom("H$_2$N",L,R) ', + `$1 atom("NH",L,R) ') + bond(-30) branch{bond(-120,<<) $3;bond(-30,<.) atom("H");} + bond(30) branch{bond(90,=C) atom("O");} bond(0) + ifelse($2,`OH', `bond(-30) atom("OH",L) ', $2 ) ') diff --git a/support/ochem/ochem.sty b/support/ochem/ochem.sty new file mode 100644 index 0000000000..5fbb094457 --- /dev/null +++ b/support/ochem/ochem.sty @@ -0,0 +1,318 @@ +% +% OCHEM.STY - Stilfile zum Erzeugen von chemischen Formeln in LaTeX +% (c) 1993-1996,1999-2000 by Ingo Kloeckl +% +% 11.09.1993 error handling improved +% 09.12.1993 neue befehle fuer orbitallappen und geb. bindungen +% 04.10.1994 griechische symbole in texten +% 14.02.1996 environment ochem ersetzt durch \ochem-Befehl +% 15.02.1996 supermini eingefuehrt, die gfbox in htshow... geloescht +% 20.09.1996 zentrierungsmoeglichkeit durch ochem als \hbox, wertet nun +% bounding box info aus. +% 21.09.1996 Trennung zwischen fixen und gleitfaehigen Objekten, verursachen +% nun keine Verwirrungen mehr. +% 20.10.1996 Korrekte Bestimmung der BBox (/erg), npr ok +% 21.10.1996 Verbesserung BBox der Glasgeraete +% ------------------- +% 22.03.1999 Version 3 beta release: schema compiler in Perl +% 11.04.1999 Version 3 consolidation +% 02.05.1999 fshow (PS command) removed due to interference with MetaPost +% 09.01.2000 new bond shapes >> and >. and b +% 19.01.2000 new bond shape ~ +% 19.04.2000 undesired spaces inhibited (thanks to B. Seckinge) +% 10.04.2001 option 'separate' added to easily produce EPS figures +% + +\newcommand{\chemversion}{OCHEM Version 3-0e 2001-04-10 } +\typeout{package \chemversion} +\typeout{(c) 1993-1996, 1999 -- 2001 Ingo Kloeckl} + +\RequirePackage[dvips]{color} +\RequirePackage{verbatim} +\RequirePackage{ifthen} + +\newboolean{separate}\setboolean{separate}{false} +\DeclareOption{separate}{% + \setboolean{separate}{true} + \newwrite\verb@chemnames + \immediate\openout\verb@chemnames \jobname.names +} +\ProcessOptions\relax + +% user command for chem font setting +\newcommand{\chemfont}[1] + {\renewcommand{\chemfontname}{#1}} +% default font is sans serif +\newcommand{\chemfontname}{\sffamily} + +% +% Erzeugt gleitfaehiges Reaktionsschema mit ldf. Nummer und Labelmoeglichkeit +% \begin{schema[*]} +% \ochem, \caption, \label... +% \end{schema[*]} +% +\@ifundefined{chapter} + {\newcounter{schema} + \renewcommand{\theschema}{\arabic{schema}}} + {\newcounter{schema}[chapter] + \renewcommand{\theschema}{\thechapter--\arabic{schema}}} +\newcommand{\fps@schema}{htbp} +\newcommand{\ftype@schema}{5} +\newcommand{\ext@schema}{lor} +\newcommand{\fnum@schema}{\schemaname~\theschema} +\newcommand{\schemaname}{Schema} +\newcommand{\lorname}{Die Reaktionsschemata} +\newcommand{\l@schema}{\@dottedtocline{1}{1.5em}{2.3em}} + +\newcommand{\tableofschemes} + {\@restonecolfalse + \if@twocolumn\@restonecoltrue\onecolumn\fi + \chapter*{\lorname\@mkboth{\lorname}{\lorname}} + {\parindent\z@\@starttoc{lor}} + \if@restonecol\twocolumn\fi + } + +\newenvironment{schema} + {\@float{schema}} + {\end@float} +\newenvironment{schema*} + {\@dblfloat{schema}} + {\end@dblfloat} + +% +% open .chm output file for chemistry environments and install +% font for chemical text +% +\newwrite\verb@chem +\immediate\openout\verb@chem \jobname.chm + +\AtBeginDocument + {{\chemfontname\immediate\write\verb@chem{font(\string" + \string\usefont\string{\f@encoding\string}\string{\f@family\string} + \string{\f@series\string}\string{\f@shape\string} + \string\fontsize\string{\f@size\string}\string{\f@baselineskip\string}\string\selectfont + \string")}} + \ifthenelse{\boolean{separate}}{\pagestyle{empty}}{} + } + +\AtEndDocument + {\immediate\closeout\verb@chem + \ifthenelse{\boolean{separate}}{\immediate\closeout\verb@chemnames}{} + } + +% +% chemistry environment for placing scheme descriptions in +% use #1 as name of TeX fragment (-> #1.ctx) +% +\newcounter{chemcnt} + +\newenvironment{chemistry}[1][\arabic{chemcnt}] + {\ifthenelse{\boolean{separate}}{\newpage}{}% + \ifthenelse{\boolean{separate}}{\immediate\write\verb@chemnames{#1}}{}% + \InputIfFileExists{#1.ctx}{}{\typeout{ochem: cannot find #1.ctx}}% + \immediate\write\verb@chem{schema(\string"#1.ctx\string")}% + \@bsphack + \let\do\@makeother\dospecials + \catcode`\^^M\active \catcode`\^^I=12 + \def\verbatim@processline{% + \immediate\write\verb@chem{\the\verbatim@line}}% + \verbatim@start} + {\@esphack + \immediate\write\verb@chem{endschema}% + \stepcounter{chemcnt}} + +\newenvironment{chemspecial} + {\@bsphack + \let\do\@makeother\dospecials + \catcode`\^^M\active \catcode`\^^I=12 + \def\verbatim@processline{% + \immediate\write\verb@chem{\the\verbatim@line}}% + \verbatim@start} + {\@esphack + } + + +% +% ------------------------------------------ +% auxiliary functions and macros +% ------------------------------------------ +% +\special{! + /\par {} def + /posx 10 dict def + posx begin + /c -.5 def /bl 0 def /b -.5 def /br -1 def + /r -1 def /tr -1 def /t -.5 def /tl 0 def /l 0 def + end + /posy 10 dict def + posy begin + /c -.5 def /bl 0 def /b 0 def /br 0 def + /r -.5 def /tr -1 def /t -1 def /tl -1 def /l -.5 def + end + % x y pos text ftshow - + /ftshow { /t exch def cvn /p exch def gs translate + t stringwidth exch posx p get mul exch posy p get mul moveto + t show gr} def + % + % abbreviations + % + /tr { translate } def + /sc { scale }def + /ro { rotate } def + /l { lineto } def + /s { stroke } def + /m { moveto } def + /np { newpath } def + /gs { gsave } def + /gr { grestore } def + % + % different bond types + % phi x y len s0..s12 + % + /sb__ { currentlinewidth .7 mul setlinewidth } def + /b0 { /bl exch def gsave translate rotate + newpath 0 0 moveto bl 0 lineto stroke + grestore } def + /b1 { /bl exch def gsave translate rotate + gsave 1 setgray + newpath lw lw 1.5 mul moveto bl lw 2 mul sub 0 rlineto stroke + newpath lw lw -1.5 mul moveto bl lw 2 mul sub 0 rlineto stroke + grestore + currentlinewidth 2 mul setlinewidth + newpath 0 0 moveto bl 0 lineto stroke + grestore } def + /b2 { /bl exch def gsave translate rotate + newpath 0 lw -.5 mul moveto bl bw -.5 mul lineto 0 bw rlineto + 0 lw .5 mul lineto closepath fill + grestore } def + /b3 { /bl exch def gsave translate rotate + newpath 0 lw -.5 mul moveto bl bw -.5 mul lineto 0 bw rlineto + 0 lw .5 mul lineto closepath clip + [ bd dup ] 0 setdash bw setlinewidth + newpath 0 0 moveto bl 0 lineto stroke + grestore } def + /b4 { /bl exch def gsave translate rotate + newpath 0 bw -.15 mul moveto bl bw -.15 mul lineto + 0 bw .3 mul rlineto 0 bw .15 mul lineto closepath clip + [ bd dup ] 0 setdash bw setlinewidth + newpath 0 0 moveto bl 0 lineto stroke + grestore } def + /b5 { /bl exch def gsave translate rotate + newpath 0 bw .5 mul moveto bl 0 rlineto 0 bw -.5 mul moveto bl 0 rlineto stroke + grestore } def + /b6 { /bl exch def gsave translate rotate + newpath 0 0 moveto bl 0 rlineto stroke + sb__ .1 bl mul bw moveto .8 bl mul 0 rlineto stroke + grestore } def + /b7 { /bl exch def gsave translate rotate + newpath 0 0 moveto bl 0 rlineto stroke + sb__ .1 bl mul bw neg moveto .8 bl mul 0 rlineto stroke + grestore } def + /b8 { /bl exch def gsave translate rotate + newpath 0 0 moveto bl 0 rlineto stroke + sb__ .1 bl mul bw neg moveto .8 bl mul 0 rlineto + .1 bl mul bw moveto .8 bl mul 0 rlineto stroke + grestore } def + /b9 { /bl exch def gsave translate rotate + currentlinewidth 2 mul setlinewidth 1 setlinecap + newpath 0 0 moveto bl 0 lineto stroke + grestore } def + /b10 { /bl exch def gsave translate rotate + newpath 0 0 moveto bl 0 rlineto stroke + newpath bl 0 moveto bw neg bw neg rlineto 0 bw dup add rlineto closepath fill + grestore } def + /b11 { /bl exch def gsave translate rotate + newpath 0 0 moveto bl 0 rlineto stroke + newpath 0 0 moveto bw bw neg rlineto 0 bw dup add rlineto closepath fill + grestore } def + /b12 { pop pop pop pop} def + /b13 { /bl exch def gsave translate rotate + newpath 0 bw -.5 mul moveto bl lw -.5 mul lineto 0 lw rlineto + 0 bw .5 mul lineto closepath fill + grestore } def + /b14 { /bl exch def gsave translate rotate + newpath 0 bw -.5 mul moveto bl lw -.5 mul lineto 0 lw rlineto + 0 bw .5 mul lineto closepath clip + [ bd dup ] 0 setdash bw setlinewidth + newpath 0 0 moveto bl 0 lineto stroke + grestore } def + /b15 { /bl exch def gsave translate rotate + bw setlinewidth 1 setlinecap + newpath 0 0 moveto bl 0 lineto stroke + grestore } def + /b16 { /bl exch def gsave translate rotate + newpath 0 0 moveto + 3 dict begin + /n bl bw 2 mul div cvi 1 add def + /blt bl n div def + /bwt bw bl blt div mul .5 mul def + n {bwt 0.3 mul bw + bwt 0.7 mul bw neg + bwt 0 rcurveto} repeat + end + stroke + grestore } def + + % + % arrow types + % len phi x y ar0..ar7 + % + /ar0 { gsave translate rotate 0 0 moveto 0 lineto stroke grestore} def + /ar1 { gsave translate rotate 0 0 moveto dup 0 lineto stroke newpath 0 moveto aw neg dup rlineto + 0 aw dup add rlineto closepath fill grestore} def + /ar2 { gsave translate rotate 0 0 moveto 0 lineto stroke newpath 0 0 moveto aw aw rlineto + 0 aw dup add neg rlineto closepath fill grestore} def + /ar3 { gsave translate rotate 0 aw 2 div moveto dup 0 rlineto 0 aw -.5 mul moveto dup 0 rlineto stroke + newpath aw 2 div moveto aw neg aw rlineto 0 aw neg rlineto closepath fill newpath + 0 aw -.5 mul moveto aw 0 rlineto 0 aw neg rlineto closepath fill grestore} def + /ar4 { gsave translate rotate 0 0 moveto dup 0 lineto stroke newpath 0 moveto aw neg dup rlineto + 0 aw dup add rlineto closepath fill newpath 0 0 moveto aw aw lineto + 0 aw -2 mul rlineto closepath fill grestore} def + /ar5 { gsave translate rotate 0 0 moveto dup 0 lineto stroke newpath dup 0 moveto aw neg dup rlineto + 0 aw dup add rlineto closepath fill newpath 2 div dup aw moveto aw -2 mul dup + rlineto aw neg moveto aw dup add dup rlineto stroke grestore} def + /ar6 { gsave translate rotate 0 0 moveto dup 0 lineto stroke newpath 0 0 moveto aw aw rlineto + 0 aw dup add neg rlineto closepath fill newpath 2 div dup aw moveto aw -2 mul dup + rlineto aw neg moveto aw dup add dup rlineto stroke grestore} def + % phi x y arrow tip + /atip { gsave translate rotate + /maw aw 2 div def + newpath 0 0 moveto maw neg maw rlineto 0 maw -2 mul rlineto closepath fill + grestore } def + % + % marker types: size x y m<type> + % + /slw { .035 setlinewidth }def + /m0 { gsave translate slw dup scale 0 0 .5 0 360 arc closepath stroke + grestore } def + /m1 { gsave translate slw dup scale 0 0 .5 0 360 arc closepath fill + grestore } def + /m2 { gsave translate slw dup scale -.5 -.5 moveto 1 0 rlineto 0 1 rlineto + -1 0 rlineto closepath stroke + grestore } def + /m3 { gsave translate slw dup scale -.5 -.5 moveto 1 0 rlineto 0 1 rlineto + -1 0 rlineto closepath fill + grestore } def + /m4 { gsave translate slw dup scale 0 -.5 moveto .5 0 lineto 0 .5 lineto + -.5 0 lineto closepath stroke + grestore } def + /m5 { gsave translate slw dup scale 0 -.5 moveto .5 0 lineto 0 .5 lineto + -.5 0 lineto closepath fill + grestore } def + /m6 { gsave translate slw dup scale -.5 -.5 moveto 1 0 rlineto -.5 1 rlineto + closepath stroke + grestore } def + /m7 { gsave translate slw dup scale -.5 -.5 moveto 1 0 rlineto -.5 1 rlineto + closepath fill + grestore } def + /m8 { gsave translate slw dup scale -.5 0 moveto 1 0 rlineto + 0 -.5 moveto 0 1 rlineto stroke + grestore } def + /m9 { gsave translate slw dup scale -.5 -.5 moveto .5 .5 lineto + -.5 .5 moveto .5 -.5 lineto stroke + grestore } def + /m10 { gsave translate slw dup scale -.5 -.5 moveto .5 .5 lineto + -.5 .5 moveto .5 -.5 lineto 0 -.5 moveto 0 .5 lineto stroke + grestore } def + /m11 { } def +} diff --git a/support/ochem/polycyclib.pm b/support/ochem/polycyclib.pm new file mode 100644 index 0000000000..c3db597dc4 --- /dev/null +++ b/support/ochem/polycyclib.pm @@ -0,0 +1,141 @@ +# +# polycyclib.pm +# library module for polycyclic compounds +# +print "module polycyclib version 1.0 2000-11-26\n"; + +# Tetrahedran +# parameter: "tetrahedrane", , , startpos, bliste, radius +sub tetrahedrane_default_ +{ + my ($iAnz, $p1, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 4; + $$iStart = $$p1 = $$iAngle = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 9, 9, 0, 9, 9); +} + +sub tetrahedrane_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + $$XYa[3] = loc->new(0,0); + $$XYa[0] = getpos($$XYa[3], 60, $$rRadius); + $$XYa[1] = loc->new(1.25*$$rRadius, 0.5*$$rRadius); + $$XYa[2] = loc->new($$rRadius, 0); + @$rThetaa = (getangle($$XYa[0], $$XYa[1]), getangle($$XYa[0], $$XYa[2]), + -120, getangle($$XYa[3], $$XYa[1]), + getangle($$XYa[1], $$XYa[2]), 180); + @$rLena = (getlength($$XYa[0], $$XYa[1]), getlength($$XYa[0], $$XYa[2]), + $$rRadius, getlength($$XYa[3], $$XYa[1]), + getlength($$XYa[1], $$XYa[2]), $$rRadius); + + grep(($_->rotate($iAngle) && 0), @$XYa); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 0, 0, 3, 1, 2); # start atom + @$r = (90, 30, -50, -150); + @$t = (150, 30, -30, -160); + @$b = (60, -90, -90, -90); + grep((($_ += $iAngle) && 0), @$r, @$t, @$b, @$rThetaa); +} + + +# Kuban +# parameter: "cubane", , , startpos, bliste, radius +sub cubane_default_ +{ + my ($iAnz, $p1, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 8; + $$iStart = $$p1 = $$iAngle = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 9, 9, 9, 0, 0, 9, 9, 0, 9, 9, 0); +} + +sub cubane_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + $$XYa[0] = loc->new(0, 0); + $$XYa[1] = loc->new($$rRadius, 0); + $$XYa[2] = getpos($$XYa[1], -150, $$rRadius); + $$XYa[3] = getpos($$XYa[0], -150, $$rRadius); + my $shift = loc->new(0, -$$rRadius); + $$XYa[4] = $$XYa[0]->new; $$XYa[4]->translate($shift); + $$XYa[5] = $$XYa[1]->new; $$XYa[5]->translate($shift); + $$XYa[6] = $$XYa[2]->new; $$XYa[6]->translate($shift); + $$XYa[7] = $$XYa[3]->new; $$XYa[7]->translate($shift); + @$rThetaa = (0, -150, 180, 30, -90, -90, -90, -90, 0, -150, 180, 30); + @$rLena = ($$rRadius, $$rRadius, $$rRadius, $$rRadius, + $$rRadius, $$rRadius, $$rRadius, $$rRadius, + $$rRadius, $$rRadius, $$rRadius, $$rRadius); + + grep(($_->rotate($iAngle) && 0), @$XYa); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 0, 1, 2, 3, 4, 5, 6, 7); # start atom + @$r = (120, 45, 60, 160, -120, -45, -60, -160); + @$t = (90, 90, 90, 90, 180, 0, 0, 180); + @$b = (180, 0, 0, 180, -90, -90, -90, -90); + grep((($_ += $iAngle) && 0), @$r, @$t, @$b, @$rThetaa); +} + + +# perspektivischer Benzenring +# parameter: "pring", , , startpos, bliste, radius +sub pring_default_ +{ + my ($iAnz, $p1, $iAngle, $iStart, $BT, $bAromat, $rRadius) = @_; + $$iAnz = 6; + $$iStart = $$p1 = $$iAngle = 0; + $$rRadius = $rLenN; + $$bAromat = $false; + @$BT = (0, 0, 0, 9, 9, 9); +} + +sub pring_ +{ + my ($XYstart, $rRadius, $rRadius_bak, $iAnz, $p1, $iAngle, $iStart, + $M, $rLena, $rThetaa, $XYa, $BLa, $t, $b, $r) = @_; + + $$rRadius_bak = $$rRadius = abs($$rRadius); + $$XYa[0] = loc->new(0, 0); + $$XYa[1] = getpos($$XYa[0], 30, 0.5*$$rRadius); + $$XYa[2] = $$XYa[1]->new; $$XYa[2]->translate($$rRadius, 0); + $$XYa[3] = getpos($$XYa[2], -30, 0.5*$$rRadius); + $$XYa[5] = getpos($$XYa[0], -30, 0.5*$$rRadius); + $$XYa[4] = $$XYa[5]->new; $$XYa[4]->translate($$rRadius, 0); + @$rThetaa = (30, 0, -30, -150, 180, 150); + @$rLena = (0.5*$$rRadius, $$rRadius, 0.5*$$rRadius, + 0.5*$$rRadius, $$rRadius, 0.5*$$rRadius); + + grep(($_->rotate($iAngle) && 0), @$XYa); + my $XYshift = loc->new($$XYa[$iStart]); + grep(($_->translate(- $XYshift->{"x"}, + - $XYshift->{"y"}) && 0), @$XYa); + grep(($_->translate($XYstart) && 0), @$XYa); + $M->eq(0,0); + $M->translate($XYstart); + @$BLa = (0, 1, 2, 3, 4, 5); # start atom + @$r = (180, 150, 30, 0, -30, -150); + @$t = (135, 90, 90, 45, 90, 90); + @$b = (-135, -90, -90, -45, -90, -90); + grep((($_ += $iAngle) && 0), @$r, @$t, @$b, @$rThetaa); +} + + +1; diff --git a/support/ochem/readme.txt b/support/ochem/readme.txt new file mode 100644 index 0000000000..4cd5eae18b --- /dev/null +++ b/support/ochem/readme.txt @@ -0,0 +1,29 @@ +This is file README.TXT of OCHEM version 3.0 + +A complete distribution contains the following files (all of them are +pure ASCII): + +chemie.pl main perl script version 1.0 1999-05-11 +be.pm helper class +streambuf.pm helper class +loc.pm helper class +bbox.pm helper class +mncyclib.pm library module for monocyclic ring systems +bicyclib.pm library module for bicyclic ring systems +manual.tex LaTeX file for preparing documentation +readme.txt this file +manual.ps PostScript version of documentation +ochem.sty LaTeX style for interaction LaTeX <-> perl script version 3.0 +natur.inc M4 preprocessor macro collection for natural compounds +utils.inc M4 preproc macro collection general useful macros + +M4 preproc is not contained in this distribution. If you wish to use it, +you have to get it from other archives. +For proper run, Perl version 5 is required. In addition, module Getopt::Long +must be present. + +Please send remarks, error reports and corrections to +Ingo_kloeckl@exchange.de +kloeckl@vkcmzd.chemie.uni-mainz.de + +Have fun with chemistry! diff --git a/support/ochem/streambuf.pm b/support/ochem/streambuf.pm new file mode 100644 index 0000000000..50d9720454 --- /dev/null +++ b/support/ochem/streambuf.pm @@ -0,0 +1,419 @@ +package streambuf; +# +# history +# +# 09-JAN-2000 IK new bond shapes >> and >. and b +# 19-JAN-2000 IK new bond shape ~, bond length now determined by number of type markers, +# LaTeX packages can be given to be preloaded +# + +# +# creates new buffer +# +sub new +{ + $r_buffer = { "Ptr" => 0, + "Anz" => 0, + "Buffer" => "" + }; + bless $r_buffer, 'streambuf'; + return $r_buffer; +} + + +# +# $buf->LoadBuffer($file) +# +sub LoadBuffer +{ + my ($r_buff, $file, $texthash) = @_; + my ($text, $l, $c, $bOutText); + + open(FILE, $file); + while ($line = <FILE>) + { + chop($line); + $l = ""; + $bOutText = $::true; + for ($i=$j=0; $i<length($line); $i++) + { + $c = substr($line, $i, 1); + if ($c eq '"') + { + if (substr($line, $i+1, 1) eq '"') + { + $c = '"'; + $i++; + } + else + { + $bOutText = !$bOutText; + $c = ($bOutText ? "</text>" : "<text>"); + } + } + last if ($c =~ /%/ && $bOutText); + next if ($c =~ /\s/ && $bOutText); + substr($l, $j) = $c; + $j += length($c); + } + $line = $l; +##+ $line =~ s/\s//g; # delete white spaces +##+ $line =~ /^([^%]*)%*.*$/; # cut off comment +##+ $line = $1; + # write out all TeX text strings + @textext = ($line =~ m{<text>(.*?)</text>}g); + if (@textext) + { + foreach $text (@textext) + { + $texthash->{$text} = ""; + } + } + substr($r_buff->{"Buffer"}, $r_buff->{"Anz"}, 0) = $line; + $r_buff->{"Anz"} += length($line); + } + close(FILE); +} + + +# +# $buf->GetTextSize(...) +# +sub GetTextSize +{ + my ($r_buff, $tmptex, $texthash, $be_type, $latexcmd, $cFont, $packages) = @_; + my $text; + my ($opt, $package, $packagename); + + # get dimensions of text fragments + if ($be_type == $be::BE_PSLATEX || $be_type == $be::BE_LATEX) + { + open(OUT, ">".$tmptex); + print OUT "\\documentclass[a4paper,12pt]{article}\n"; + print OUT "\\usepackage{german}\n"; + # write each desired LaTeX package in preamble + while ($package = pop(@$packages)) + { + ($opt, $packagename) = $package =~ /(\[\S*\])*(\S*)/; + print OUT "\\usepackage$opt\{$packagename\}\n"; + } + print OUT "\\newsavebox{\\testbox}\n"; + print OUT "\\newcommand{\\atom}[1]\n"; + print OUT "{\\sbox{\\testbox}{#1}\n"; + print OUT " \\typeout{A:\\the\\wd\\testbox,\\the\\ht\\testbox,\\the\\dp\\testbox}\n"; + print OUT " }\n"; + print OUT "\\newcommand{\\testfont}{$cFont}\n" if $cFont; + print OUT "\n"; + print OUT "\\begin{document}\n"; + print OUT "\\testfont\n" if $cFont; + foreach $text (keys %$texthash) + { + print OUT "\\atom{$text}\n"; + } + print OUT "\\end{document}\n"; + close(OUT); + + # build array of TeX text dimensions: LaTeX it! + my @dimen = grep(/^A:/, `$latexcmd $tmptex`); + my $i = 0; + foreach $text (keys %$texthash) + { + $texthash->{$text} = $dimen[$i++]; + } + } + elsif ($be_type == $be::BE_PS) + { + foreach $text (keys %$texthash) + { + print "warning: cannot determine text size for $text\n"; + } + } +} + + +# +# +# +sub GetPtr +{ + my $r_buff = shift; + return $r_buff->{"Ptr"}; +} + +sub SetPtr +{ + my ($r_buff, $ptr) = @_; + $r_buff->{"Ptr"} = $ptr; +} + + +# +# check if next token in buffer is $token, and adjusts buffer pointer +# Returns zero if there's not this token. +# BOOL $buf->NextToken($token) +# +sub NextToken +{ + my ($r_buff, $text) = @_; + my $Ptr = $r_buff->{"Ptr"}; + my $Anz = $r_buff->{"Anz"}; + my $len = length($text); + + return 0 if $len+$Ptr > $Anz; + if (substr($r_buff->{"Buffer"}, $Ptr, $len) eq $text) + { + $r_buff->{"Ptr"} += $len; + return 1; + } + return 0; +} + + +# +# Tries to get an signed integer value. +# BOOL $buf->GetInt($iVar) +# +sub GetInt +{ + my $r_buff = shift; + + if ( $iAnz = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}) =~ + /^([+-]?\d+)/) + { + $_[0] = $1; + $r_buff->{"Ptr"} += length($1); + } + return ($iAnz); +} + + +# +# Tries to get an signed fix float value. +# BOOL $buf->GetReal($rVar) +# +sub GetReal +{ + my $r_buff = shift; + + if ( $iAnz = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}) =~ + /^([+-]?(\d+(\.\d*)*)|(\d*\.\d*))/) + { + $_[0] = $1; + $r_buff->{"Ptr"} += length($1); + } + return ($iAnz); +} + + +# +# Tries to get a text enclosed in <text>...</text> +# BOOL $buf->GetText($cVar) +# +sub GetText +{ + my $r_buff = shift; + + if ( $iAnz = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}) =~ + m{^<text>(.*?)</text>}) + { + $_[0] = $1; + $r_buff->{"Ptr"} += length($1) + 13; + } + return ($iAnz); +} + + +# +# decodes a type marker like X or Y +# BOOL $buf->GetType($iType) +# +($T_X, $T_Y) = (0, 1); +sub GetType +{ + my $r_buff = shift; + my $code = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 1); + my $l; + $_[0] = -1; + SWITCH: { + $l = 1; + $_[0] = $T_X, last SWITCH if $code eq "X"; + $_[0] = $T_Y, last SWITCH if $code eq "Y"; + $l = 0; + } + $r_buff->{"Ptr"} += $l; + return ($_[0] != -1); +} + +# +# decodes a position marker like T, TR, T, BL, C, ... +# BOOL $buf->GetPos($iPos) +# +sub GetPos +{ + my $r_buff = shift; + my $code2 = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 2); + my $code1 = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 1); + my $l; + $_[0] = -1; + SWITCH: { + $l = 2; + $_[0] = $bbox::SB_BL, last SWITCH if $code2 eq "BL"; + $_[0] = $bbox::SB_BR, last SWITCH if $code2 eq "BR"; + $_[0] = $bbox::SB_TL, last SWITCH if $code2 eq "TL"; + $_[0] = $bbox::SB_TR, last SWITCH if $code2 eq "TR"; + $l = 1; + $_[0] = $bbox::SB_L, last SWITCH if $code1 eq "L"; + $_[0] = $bbox::SB_R, last SWITCH if $code1 eq "R"; + $_[0] = $bbox::SB_T, last SWITCH if $code1 eq "T"; + $_[0] = $bbox::SB_B, last SWITCH if $code1 eq "B"; + $_[0] = $bbox::SB_C, last SWITCH if $code1 eq "C"; + $l = 0; + } + $r_buff->{"Ptr"} += $l; + return ($_[0] != -1); +} + + +# +# decodes a bond length marker like S, N, L and returns length +# BOOL $buf->GetBondLen($rLen) +# +sub GetBondLen +{ + my $r_buff = shift; + my $l; + my $bFound = 0; + $_[0] = 0; + while(1) + { + my $code = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 1); + $_[0] += $main::rLenN, next if $code eq "N"; + $_[0] += $main::rLenL, next if $code eq "L"; + $_[0] += $main::rLenS, next if $code eq "S"; + $_[0] += $main::rLenN/2, next if $code eq "n"; + $_[0] += $main::rLenL/2, next if $code eq "l"; + $_[0] += $main::rLenS/2, next if $code eq "s"; + next if $code eq "0"; + last; + } continue { $r_buff->{"Ptr"} += 1; $bFound = 1; } + return ($bFound); +} +sub GetBondLenOrig +{ + my $r_buff = shift; + my $code2 = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 2); + my $code1 = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 1); + my $l; + $_[0] = -1; + SWITCH: { + $l = 2; + $_[0] = 2*$main::rLenN, last SWITCH if $code2 eq "NN"; + $_[0] = 2*$main::rLenS, last SWITCH if $code2 eq "SS"; + $_[0] = 2*$main::rLenL, last SWITCH if $code2 eq "LL"; + $l = 1; + $_[0] = $main::rLenN, last SWITCH if $code1 eq "N"; + $_[0] = $main::rLenL, last SWITCH if $code1 eq "L"; + $_[0] = $main::rLenS, last SWITCH if $code1 eq "S"; + $_[0] = $main::rLenN/2, last SWITCH if $code1 eq "n"; + $_[0] = $main::rLenL/2, last SWITCH if $code1 eq "l"; + $_[0] = $main::rLenS/2, last SWITCH if $code1 eq "s"; + $_[0] = 0, last SWITCH if $code1 eq "0"; + $l = 0; + } + $r_buff->{"Ptr"} += $l; + return ($_[0] != -1); +} + + +# +# decodes a bond type marker like -, =, L and returns type code +# BOOL $buf->GetBondType($iType) +# +sub GetBondType +{ + my $r_buff = shift; + my %codes = ( "->" => 10, "-" => 0, "<-" => 11, "s" => 12, + "<<" => 2, "<." => 3, "o" => 4, + "=C" => 5, "=U" => 6, "=" => 7, "3" => 8, + "p" =>1, "t" => 9, ">>" => 13, ">." => 14, + "b" => 15, "~" => 16 + ); + $_[0] = -1; + + foreach $elem (keys %codes) + { + if (substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, length($elem)) eq + $elem) + { + $_[0] = $codes{$elem}; + $r_buff->{"Ptr"} += length($elem); + last; + } + } + return ($_[0] != -1); +} + + +# +# decodes a arrow type marker like -, =, ... and returns type code +# BOOL $buf->GetArrowType($iType) +# +sub GetArrowType +{ + my $r_buff = shift; + my $code3 = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 3); + my $code2 = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 2); + my $code1 = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 1); + my $l; + $_[0] = -1; + SWITCH: { + $l = 3; + $_[0] = 3, last SWITCH if $code3 eq "<=>"; + $_[0] = 4, last SWITCH if $code3 eq "<->"; + $_[0] = 5, last SWITCH if $code3 eq "-|>"; + $_[0] = 6, last SWITCH if $code3 eq "<|-"; + $l = 2; + $_[0] = 1, last SWITCH if $code2 eq "->"; + $_[0] = 2, last SWITCH if $code2 eq "<-"; + $l = 1; + $_[0] = 0, last SWITCH if $code1 eq "-"; + $l = 0; + } + $r_buff->{"Ptr"} += $l; + return ($_[0] != -1); +} + +# +# decodes a marker type marker like -, =, ... and returns type code +# BOOL $buf->GetMarkerType($iType) +# +sub GetMarkerType +{ + my $r_buff = shift; + my $code2 = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 2); + my $code1 = substr($r_buff->{"Buffer"}, $r_buff->{"Ptr"}, 1); + my $l; + $_[0] = -1; + SWITCH: { + $l = 2; + $_[0] = 3, last SWITCH if $code2 eq "4f"; + $_[0] = 1, last SWITCH if $code2 eq "of"; + $_[0] = 5, last SWITCH if $code2 eq "rf"; + $_[0] = 7, last SWITCH if $code2 eq "3f"; + $l = 1; + $_[0] = 0, last SWITCH if $code1 eq "o"; + $_[0] = 2, last SWITCH if $code1 eq "4"; + $_[0] = 4, last SWITCH if $code1 eq "r"; + $_[0] = 6, last SWITCH if $code1 eq "3"; + $_[0] = 8, last SWITCH if $code1 eq "+"; + $_[0] = 9, last SWITCH if $code1 eq "x"; + $_[0] = 10, last SWITCH if $code1 eq "*"; + $_[0] = 11, last SWITCH if $code1 eq "n"; + $l = 0; + } + $r_buff->{"Ptr"} += $l; + return ($_[0] != -1); +} + + +1; diff --git a/support/ochem/utils.inc b/support/ochem/utils.inc new file mode 100644 index 0000000000..ea9191a2d0 --- /dev/null +++ b/support/ochem/utils.inc @@ -0,0 +1,44 @@ +changecom(`//') +%// M4 preprocessor include file for widely-used groups +%// 17-JAN-2000 IK change opening comment marker + +define(`Me_', `atom("C",C,R) atom("H$_3$",L) ') +define(`eM_', `atom("C",C,L) atom("H$_3$",R) ') +define(`CH2_', `atom("CH$_2$",C,L,R) ') +define(`Et_', `atom("C",C,R) atom("H$_2$CH$_3$",L) ') +define(`tE_', `atom("C",C,L) atom("H$_3$CH$_2$",R) ') +define(`iPr_', `branch{bond($1,,0) bond(l) branch{bond(l+); bond(l--);};} ') + +define(`Ph_', `ring(,0,H0=2=4=,,,ifelse($1,`', `r', `$1'))') + +define(`OH_', `atom("O",C,R) atom("H",L) ') +define(`HO_', `atom("O",C,L) atom("H",R) ') +define(`OMe_', `atom("O",C,R) atom("CH$_3$",L) ') +define(`MeO_', `atom("O",C,L) atom("H$_3$C",R) ') +define(`OEt_', `atom("O",C,R) atom("CH$_2$CH$_3$",L) ') +define(`EtO_', `atom("O",C,L) atom("H$_3$CH$_2$C",R) ') +define(`CH2OH_', `atom("C",C,R) atom("H$_2$OH",L) ') +define(`HOCH2_', `atom("H$_2$",C,L) atom("HOC",R) ') +define(`NH2_', `atom("N",C,R) atom("H$_2$",L) ') +define(`H2N_', `atom("N",C,L) atom("H$_2$",R) ') +define(`NH_', `branch { bond($1) atom("H"); atom("N",C); } ') +define(`NMe2_', `atom("N",C,R) atom("(CH$_3$)$_2$",L) ') +define(`Me2N_', `atom("N",C,L) atom("(H$_3$C)$_2$",R) ') +define(`NMe2p_', `atom("N",C,R) atom("$^\oplus$(CH$_3$)$_2$",L) ') +define(`pMe2N_', `atom("N",C,L) atom("(H$_3$C)$_2^\oplus$",R) ') +define(`NH2p_', `atom("N",C,R) atom("$^\oplus$H$_2$",L) ') +define(`pH2N_', `atom("N",C,L) atom("H$_2^\oplus$",R) ') + +define(`COOH_', `atom("C",C,R) atom("OOH",L) ') +define(`HOOC_', `atom("C",C,L) atom("HOO",R) ') +define(`COOMe_', `atom("C",C,R) atom("OOCH$_3$",L) ') +define(`MeOOC_', `atom("C",C,L) atom("H$_3$COO",R) ') +define(`COOEt_', `atom("C",C,R) atom("OOCH$_2$CH$_3$C",L) ') +define(`EtOOC_', `atom("C",C,L) atom("H$_3$CH$_2$COO",R) ') + +define(`SO3H_', `atom("S",C,R) atom("O$_3$H",L) ') +define(`HO3S_', `atom("C",C,L) atom("HO$_3$",R) ') +define(`SO3m_', `atom("S",C,R) atom("O$_3^\ominus$",L) ') +define(`mO3S_', `atom("C",C,L) atom("$^\ominus$O$_3$",R) ') + + |