%D \module
%D [ file=mp-chem.mpiv,
%D version=2009.05.13,
%D title=\CONTEXT\ \METAPOST\ graphics,
%D subtitle=chemicals,
%D author=Hans Hagen \& Alan Braslau,
%D date=\currentdate,
%D copyright={PRAGMA ADE \& \CONTEXT\ Development Team}]
%C
%C This module is part of the \CONTEXT\ macro||package and is
%C therefore copyrighted by \PRAGMA. See licen-en.pdf for
%C details.
%D This module is incomplete and experimental. Okay, it's not that bad but we do need
%D some disclaimer.
% either consistent setting or not
if known context_chem : endinput ; fi ;
boolean context_chem ; context_chem := true ;
numeric
chem_num[], % scratch
chem_text_min, chem_text_max,
chem_rotation, chem_adjacent, chem_stack_n,
chem_substituent, chem_substituent.lft, chem_substituent.rt,
chem_setting_offset, chem_text_offset,
chem_center_offset, chem_dbl_offset,
chem_bb_angle, chem_axis_rulethickness,
chem_setting_l, chem_setting_r, chem_setting_t, chem_setting_b,
chem_setting_rotation, chem_emwidth, chem_b_length,
chem_front_b[] ;
boolean
chem_setting_axis,
chem_doing_pb, chem_bd_wedge,
chem_star[], chem_front[], chem_stacked[], chem_tetra[] ;
string
chem_previous ;
path
chem_path[], % scratch
chem_b_path[], chem_c_path[],
chem_r_path[], chem_r_path.lft[], chem_r_path.rt[] ;
pair
chem_origin, chem_mirror,
chem_pair[], % scratch
chem_sb_pair, chem_sb_pair.m, chem_sb_pair.mm, chem_sb_pair.p, chem_sb_pair.pp, chem_sb_pair.b ;
picture
chem_pic; % scratch
% The use of dashpattern is found to dot the starting point with chem_sb_dash.m...
%chem_sb_dash, chem_sb_dash.m, chem_sb_dash.p, chem_sb_dash.b,
% nice hack but now redone
%
% picture chem_axis_color ;
%
% chem_axis_color := image(draw origin withcolor axiscolor) ; % so we handle all color models
%
% withpen pencircle scaled chem_axis_rulethickness withcolor colorpart(chem_axis_color) ;
string
chem_axis_color ;
transform
chem_t ; % scratch
% debugging
boolean chem_trace_nesting ; chem_trace_nesting := false ;
boolean chem_trace_text ; chem_trace_text := false ;
boolean chem_trace_boundingbox ; chem_trace_boundingbox := false ;
chem_axis_color := "lightblue" ;
chem_setting_axis := false ;
chem_axis_rulethickness := 1pt ;
chem_emwidth := 10pt ; % EmWidth or \the\emwidth does not work...
chem_b_length := 3 chem_emwidth ;
chem_text_offset := -.3chem_emwidth ; % -.71chem_emwidth ; % 1/sqrt(2)
chem_center_offset := .5chem_emwidth ;
chem_dbl_offset := .05 ;
chem_bb_angle := angle(1,2chem_dbl_offset) ;
chem_text_min := 0.75 ;
chem_text_max := 1.25 ;
chem_dot_factor := 2 ; % *linewidth
chem_sb_pair := (0.25,0.75) ; %chem_sb_dash := dashpattern(off 0.25 on 0.5 off 0.25) ;
chem_sb_pair.m := (0.25,1 ) ; %chem_sb_dash.m := dashpattern(off 0.25 on 0.75) ;
chem_sb_pair.mm := (0.50,1 ) ; %chem_sb_dash.m := dashpattern(off 0.25 on 0.75) ;
chem_sb_pair.p := (0 ,0.75) ; %chem_sb_dash.p := dashpattern(on 0.75 off 0.25) ;
chem_sb_pair.pp := (0 ,0.50) ; %chem_sb_dash.p := dashpattern(on 0.75 off 0.25) ;
chem_sb_pair.b := (0 ,1 ) ; %chem_sb_dash.b := dashpattern(on 1) ;
chem_bd_wedge := true ; % according to IUPAC 2005
def chem_reset =
chem_rotation := 0 ;
chem_mirror := origin ;
chem_adjacent := 0 ;
chem_substituent := 0 ;
chem_substituent.lft := 0 ;
chem_substituent.rt := 0 ;
chem_stack_n := 0 ;
chem_doing_pb := false ;
chem_origin := origin ;
chem_previous := "one" ;
pair chem_mark_pair[] ;
enddef ;
chem_reset ;
newinternal numeric
one, carbon, alkyl, newmanstagger, newmaneclipsed,
three, four, five, six, seven, eight, nine,
fivefront, sixfront, chair, boat ;
vardef chem_init_some (suffix $) (expr e) =
if not known chem_star[$] : chem_star[$] := false ; fi
if not known chem_front[$] : chem_front[$] := false ; fi
if not known chem_stacked[$] : chem_stacked[$] := false ; fi
if not known chem_tetra[$] : chem_tetra[$] := false ; fi
% We define all paths as closed, so that they may be indexed mod length.
if path(e) :
chem_b_path[$] := e if not cycle(e) : -- cycle fi ;
chem_num0 := length(chem_b_path[$]) ;
else : % polygon
chem_num0 := e ;
chem_num1 := 360/chem_num0 ;
chem_b_path[$] :=
(
for i=0 upto chem_num0-1 :
dir(if chem_star[$] : -i else : (.5-i) fi *chem_num1) --
endfor
cycle
)
if chem_front[$] :
rotated (chem_num1-90)
fi
if not chem_star[$] :
scaled (.5/(sind .5chem_num1))
% carbon-carbon benzene bond length
scaled (1.4/1.54)
fi ;
fi ;
if chem_front[$] and (not known chem_front_b[$]) :
chem_front_b[$] := floor(.5(length chem_b_path[$])) + 1 ;
fi
chem_num2 := 0 ;
chem_c_path[$] :=
reverse(fullcircle) rotated angle(point 0 of chem_b_path[$])
if not chem_star[$] :
hide (for i=0 upto chem_num0-1:
if abs(point i+.5 of chem_b_path[$]) <
abs(point chem_num2+.5 of chem_b_path[$]) :
chem_num2 := i ;
fi
endfor)
scaled (2*(abs(point chem_num2+.5 of chem_b_path[$]) - 2chem_dbl_offset))
fi ;
chem_r_path[$] :=
if chem_star[$] :
chem_b_path[$]
else :
(
for i=0 upto chem_num0-1 :
(unitvector point i of chem_b_path[$])
shifted point i of chem_b_path[$] --
endfor
cycle
)
fi ;
chem_r_path.lft[$] :=
(
for i=0 upto chem_num0-1 :
if chem_front[$] :
up
scaled .5
shifted point i of chem_b_path[$]
elseif chem_star[$] :
point i of chem_b_path[$]
else :
point i+1 of chem_b_path[$]
rotatedabout(point i of chem_b_path[$],180)
fi --
endfor
cycle
) ;
chem_r_path.rt[$] :=
(
for i=0 upto chem_num0-1 :
if chem_front[$] :
down
scaled .5
shifted point i of chem_b_path[$]
elseif chem_star[$] :
point i+2 of chem_b_path[$]
else :
point i-1 of chem_b_path[$]
rotatedabout(point i of chem_b_path[$],180)
fi --
endfor
cycle
) ;
enddef ;
% The following is used only once:
def chem_init_all =
begingroup
save a, b, c, d, e ; numeric a, b, c, d, e ;
save lft, rt ; path lft, rt ;
% tetrahedrial angle
a := 2angle(1,sqrt 2) ;
% solve for chair
2b = 180 - .5a ;
4c = 180 - .5a ;
d + e = 360 - 2a ;
d = 5e ; % this is the one tunable parameter which fixes the perspective.
z2 = z1 shifted dir(90+a+d) ;
z3 = z2 shifted dir(270-a) ;
z4 = z3 shifted dir(90+a) ;
z6 = z1 shifted dir(90+a) ;
z5 = z6 shifted dir(270-a) ;
z4 = z1 xyscaled (-1,-1) ;
z5 = z2 xyscaled (-1,-1) ;
save indx ; numeric indx ; indx = 2 ; % starting value doesn't matter, really.
% polygons
three := incr indx ; % 3 (these numbers don't matter - they are just indices)
four := incr indx ; % 4
five := incr indx ; % 5
six := incr indx ; % 6
seven := incr indx ; % 7
eight := incr indx ; % 8
nine := incr indx ; % 9
chem_init_some(three,3) ;
chem_init_some(four, 4) ;
chem_init_some(five, 5) ;
chem_init_some(six, 6) ;
chem_init_some(seven,7) ;
chem_init_some(eight,8) ;
chem_init_some(nine, 9) ;
% star-form
one := incr indx ; % 10
carbon := incr indx ; % 11
alkyl := incr indx ; % 12
newmanstagger := incr indx ; % 13
newmaneclipsed := incr indx ; % 14
chem_star[one] := true ;
chem_star[carbon] := true ; chem_tetra[carbon] := true ;
chem_star[alkyl] := true ; chem_tetra[alkyl] := true ;
chem_star[newmanstagger] := true ; chem_tetra[newmanstagger] := true ;
chem_star[newmaneclipsed] := true ; chem_tetra[newmaneclipsed] := true ;
chem_stacked[newmanstagger] := true ;
chem_stacked[newmaneclipsed] := true ;
chem_init_some(one, 8) ;
chem_init_some(carbon, dir(0)--dir(360-a)--dir(180-.5a+b)--dir(180-.5a)) ;
chem_init_some(alkyl, dir(0)--dir(360-a)--dir(360-a-90)--dir(90)) ;
chem_init_some(newmanstagger, dir(30)--dir(270)--dir(150)--dir(330)--dir(210)--dir(90)) ;
chem_init_some(newmaneclipsed, dir(30)--dir(270)--dir(150)--dir(0)--dir(240)--dir(120)) ;
% front views
fivefront := incr indx ; % 15
sixfront := incr indx ; % 16
chair := incr indx ; % 17
boat := incr indx ; % 18
chem_front[fivefront] := true ; chem_front_b[fivefront] := 3 ;
chem_front[sixfront] := true ; chem_front_b[sixfront] := 3 ;
chem_init_some(fivefront,5) ;
chem_init_some(sixfront, 6) ;
% chair
chem_front[chair] := true ; chem_front_b[chair] := 4 ;
chem_init_some(chair, z1--z2--z3--z4--z5--z6) ;
lft := dir(90-a)--down--dir(90+a+d)--down--dir(90+a)--down ;
rt := up--dir(270+a)--up--dir(270-a)--up--dir(90+e) ;
chem_r_path.lft[chair] :=
for i=0 upto 5 : point i of lft shifted point i of chem_b_path[chair] -- endfor
cycle ;
chem_r_path.rt[chair] :=
for i=0 upto 5 : point i of rt shifted point i of chem_b_path[chair] -- endfor
cycle ;
% boat
chem_front[boat] := true ; chem_front_b[boat] := 4 ;
chem_init_some(boat,
for i=1 upto 4 : point i-1 of chem_b_path[sixfront] -- endfor
point 2 of chem_b_path[sixfront] yscaled .5 --
point 1 of chem_b_path[sixfront] yscaled .5
) ;
lft := dir(30+.5a)--dir(330+.5a)--dir(210-.5a)--dir(150-.5a)--dir(120)--dir(60) ;
rt := dir(30-.5a)--dir(330-.5a)--dir(210+.5a)--dir(150+.5a)--dir(120+a)--dir(60-a) ;
chem_r_path.lft[boat] :=
for i=0 upto 5 : point i of lft shifted point i of chem_b_path[boat] -- endfor
cycle ;
chem_r_path.rt[boat] :=
for i=0 upto 5 : point i of rt shifted point i of chem_b_path[boat] -- endfor
cycle ;
endgroup
enddef ;
chem_init_all ; % WHY does this not work unless defined and then called?
% Like most often in ConTeXt, we will trap but then silently ignore mistaken use,
% unless of course the error be too harmful...
% \startchemical
def chem_start_structure(expr i, l, r, t, b, rotation, unit, bond, scale, offset, axis, rulethickness, axiscolor) =
save chem_setting_l, chem_setting_r, chem_setting_t, chem_setting_b ;
chem_emwidth := unit ; % dynamically set for each structure.
chem_text_offset := -.3chem_emwidth ; % -.71chem_emwidth ; % 1/sqrt(2)
chem_center_offset := .5chem_emwidth ;
chem_b_length := chem_emwidth * bond * scale ;
% scale (normally 1) scales the structure but not the text.
if numeric l :
chem_setting_l := -l ;
fi
if numeric r :
chem_setting_r := r ;
fi
if numeric t :
chem_setting_t := t ;
fi
if numeric b :
chem_setting_b := -b ;
fi
chem_setting_rotation := rotation ;
chem_setting_offset := offset ;
chem_setting_axis := if boolean axis : axis else : (axis<>0) fi ;
chem_axis_rulethickness := .75*(rulethickness) ; % axis 50% thinner than frame and bonds.
chem_axis_color := axiscolor ;
chem_reset ;
enddef ;
% \stopchemical
vardef chem_stop_structure =
% Make sure that all of the saved stack has been restored... (this was a gotcha!)
forever :
exitif chem_stack_n=0 ;
chem_restore ;
endfor
currentpicture := (currentpicture shifted -chem_origin) rotated chem_setting_rotation ;
save l, r, b, t ;
l := min(xpart llcorner currentpicture, xpart lrcorner currentpicture) ;
r := max(xpart llcorner currentpicture, xpart lrcorner currentpicture) ;
b := min(ypart llcorner currentpicture, ypart ulcorner currentpicture) ;
t := max(ypart llcorner currentpicture, ypart ulcorner currentpicture) ;
if unknown chem_setting_l : chem_setting_l := l ; fi
if unknown chem_setting_r : chem_setting_r := r ; fi
if unknown chem_setting_b : chem_setting_b := b ; fi
if unknown chem_setting_t : chem_setting_t := t ; fi
if chem_setting_axis : % put it behind the picture
chem_pic := currentpicture ; currentpicture := nullpicture ;
chem_num0 := .5chem_b_length ;
chem_num1 := .2chem_num0 ;
% draw the axes to the bounding box of the entire structure,
% not necessarily the bounding box of the final figure
draw (l,0) -- (r,0)
withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ;
draw (0,b) -- (0,t)
withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ;
for i = 0 step chem_num0 until r :
draw (i,-chem_num1) -- (i,chem_num1)
withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ;
endfor
for i = 0 step -chem_num0 until l :
draw (i,-chem_num1) -- (i,chem_num1)
withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ;
endfor
for i = 0 step chem_num0 until t :
draw (-chem_num1,i) -- (chem_num1,i)
withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ;
endfor
for i = 0 step -chem_num0 until b :
draw (-chem_num1,i) -- (chem_num1,i)
withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ;
endfor
addto currentpicture also chem_pic ;
fi ;
if chem_trace_boundingbox :
fill boundingbox currentpicture withcolor blue withtransparency(1,.25) ;
fi ;
setbounds currentpicture to
((chem_setting_l,chem_setting_b) -- (chem_setting_r,chem_setting_b) --
(chem_setting_r,chem_setting_t) -- (chem_setting_l,chem_setting_t) -- cycle) ;
if chem_trace_boundingbox :
fill boundingbox currentpicture withcolor red withtransparency(1,.25) ;
fi ;
enddef ;
% \chemical
vardef chem_start_component = enddef ;
vardef chem_stop_component = enddef ;
vardef chem_pb = % PB :
if chem_trace_nesting :
draw boundingbox currentpicture withpen pencircle scaled 1mm withcolor chem_axis_color ;
draw origin withpen pencircle scaled 2mm withcolor chem_axis_color ;
fi ;
chem_doing_pb := true ;
enddef ;
vardef chem_pe = % PE
if chem_trace_nesting :
draw boundingbox currentpicture withpen pencircle scaled .5mm withcolor red ;
draw origin withpen pencircle scaled 1mm withcolor red ;
fi ;
currentpicture := currentpicture shifted -chem_origin ;
if chem_trace_nesting :
draw origin withpen pencircle scaled .5mm withcolor green ;
fi ;
chem_origin := origin ;
chem_doing_pb := false ;
enddef ;
vardef chem_do (expr pos) =
if (unknown chem_doing_pb) or (not chem_doing_pb) :
pos
else :
chem_doing_pb := false ;
currentpicture := currentpicture shifted -pos ;
chem_origin := chem_origin shifted -pos ;
origin % nullpicture
fi
enddef ;
picture chem_stack_p[] ;
pair chem_stack_origin[], chem_stack_mirror[] ;
numeric chem_stack_rotation[] ;
string chem_stack_previous[] ;
vardef chem_save = % SAVE
chem_stack_p [incr chem_stack_n] := currentpicture ;
chem_stack_origin [ chem_stack_n] := chem_origin ; chem_origin := origin ;
chem_stack_rotation[ chem_stack_n] := chem_rotation ;
chem_stack_mirror [ chem_stack_n] := chem_mirror ;
chem_stack_previous[ chem_stack_n] := chem_previous ;
currentpicture := nullpicture ;
enddef ;
vardef chem_restore = % RESTORE
if chem_stack_n>0 :
currentpicture := currentpicture shifted -chem_origin ;
addto chem_stack_p [chem_stack_n] also currentpicture ;
currentpicture := chem_stack_p [chem_stack_n] ;
chem_stack_p[chem_stack_n] := nullpicture ;
chem_origin := chem_stack_origin [chem_stack_n] ;
chem_rotation := chem_stack_rotation[chem_stack_n] ;
chem_mirror := chem_stack_mirror [chem_stack_n] ;
chem_previous := chem_stack_previous[chem_stack_n] ;
chem_stack_n := chem_stack_n - 1 ;
fi ;
enddef ;
% chem_adj and chem_sub are to be followed by chem_set(n) which does all the work...
vardef chem_adj (suffix $) (expr d, s) = % ADJ
% scale s is ignored (for now?)
if not chem_front[$] :
chem_substituent := 0 ;
chem_substituent.lft := 0 ;
chem_substituent.rt := 0 ;
chem_adjacent := d ;
fi
enddef ;
vardef chem_lsub (suffix $) (expr d, s) = % LSUB
chem_sub.lft($,d,s) ;
enddef ;
vardef chem_rsub (suffix $) (expr d, s) = % RSUB
chem_sub.rt ($,d,s) ;
enddef ;
vardef chem_sub@# (suffix $) (expr d, s) = % SUB
% scale s is ignored (for now?)
chem_adjacent := 0 ;
chem_substituent := 0 ;
chem_substituent.lft := 0 ;
chem_substituent.rt := 0 ;
% then :
chem_substituent@# := d ;
enddef ;
def chem_transformed (suffix $) = % not vardef!
scaled chem_b_length
if not chem_front[$] :
if chem_mirror<>origin : reflectedabout(origin,chem_mirror) fi
rotated chem_rotation
fi
enddef ;
% vardef chem_draw (expr what, r, c) (text extra) =
% draw what
% withpen pencircle scaled r
% withcolor c
% extra ;
% enddef ;
vardef chem_draw (expr what, r, c) (text extra) =
draw what
withpen pencircle scaled r
if string c :
if c <> "" : withcolor c fi
else :
withcolor c
fi
extra ;
enddef ;
vardef chem_fill (expr what, r, c) (text extra) =
fill what
withpen pencircle scaled r
withcolor c
extra ;
enddef ;
vardef chem_drawarrow (expr what, r, c) (text extra) =
drawarrow what
withpen pencircle scaled r
withcolor c
extra ;
enddef ;
vardef chem_set (suffix $) =
forsuffixes P = scantokens chem_previous :
% This is a fairly complicated optimization and ajustement. It took some
% thinking to get right, so beware!
% And then even more time fixing a bug of a rotation +- half the symmetry
% angle of a structure depending on the scale and/or the font size
% (through chem_b_length).
% first save the symmetry angle of the structure (as in chem_rot):
chem_num0 := if chem_stacked[$] : 3 else : 0 fi ;
chem_num9 := if chem_tetra[$] : 360 else :
abs(angle(point 0+chem_num0 of chem_b_path[$]) -
angle(point 1+chem_num0 of chem_b_path[$]))
fi ;
if (chem_adjacent<>0) and chem_star[P] and chem_star[$] :
% nop
chem_adjacent := 0 ;
elseif (chem_adjacent<>0) and (chem_front[P] or chem_front[$]) :
% not allowed for FRONT
chem_adjacent := 0 ;
elseif chem_adjacent<>0 :
chem_substituent := 0 ;
chem_substituent.lft := 0 ;
chem_substituent.rt := 0 ;
% move to the bond midpoint of the first structure
chem_pair0 := center (
if chem_star[P] :
origin -- point (chem_adjacent-1)
else :
subpath (chem_adjacent-1,chem_adjacent)
fi
of chem_b_path[P]
) chem_transformed(P) ;
% find the closest opposite bond of the second structure
chem_pair1 := chem_pair0 rotated if chem_star[P] : 90 else : 180 fi ;
chem_num0 := abs(chem_pair1) ;
chem_num1 := if chem_tetra[$] : 1 else : length chem_b_path[$] fi ;
% only consider even indices (cardinal points) for ONE
chem_num2 := if chem_star[$] and not chem_tetra[$] : 2 else : 1 fi ;
for i=0 step chem_num2 until chem_num1 :
chem_pair2 := (
(
unitvector
center (
if chem_star[$] :
origin -- point i
else :
subpath (i,i+1)
fi
of chem_b_path[$])
)
scaled chem_num0
) chem_transformed($) ;
if i=0 :
chem_pair3 := chem_pair2 ;
chem_num3 := 0 ;
elseif (abs(chem_pair1 shifted -chem_pair2)) < (abs(chem_pair1 shifted -chem_pair3)) :
chem_pair3 := chem_pair2 ;
chem_num3 := i ;
fi
endfor
if chem_star[$] :
chem_pair4 := chem_pair0 shifted
-((point (chem_adjacent-1) of chem_b_path[P]) chem_transformed(P)) ;
fi
% adjust the bond angles
chem_num4 := (angle(chem_pair1)-angle(chem_pair3)) zmod chem_num9 ;
chem_rotation := chem_rotation + chem_num4 ;
if not chem_star[$] :
chem_pair4 :=
if chem_star[P] :
(point chem_num3
else :
center(subpath (chem_num3,chem_num3+1)
fi
of chem_b_path[$])
chem_transformed($) ;
fi
if not chem_star[P] :
chem_pair4 := chem_pair4 shifted -chem_pair0 ;
fi
currentpicture := currentpicture shifted chem_pair4 ;
chem_origin := chem_origin shifted chem_pair4 ;
chem_adjacent := 0 ;
fi ;
% Insure that only one, if any, will be nonzero
if ((chem_substituent <> 0) and (chem_substituent.lft <> 0)) or
((chem_substituent <> 0) and (chem_substituent.rt <> 0)) or
((chem_substituent.lft <> 0) and (chem_substituent.rt <> 0)) :
chem_substituent := 0 ;
chem_substituent.lft := 0 ;
chem_substituent.rt := 0 ;
fi
if (chem_substituent <> 0) or (chem_substituent.lft <> 0) or (chem_substituent.rt <> 0) :
% move origin to radical endpoint of the first structure
if chem_substituent.lft > 0 :
chem_pair0 := point chem_substituent.lft-1 of chem_r_path.lft[P] ;
chem_substituent := chem_substituent.lft ;
chem_substituent.lft := 0 ;
elseif chem_substituent.rt > 0 :
chem_pair0 := point chem_substituent.rt-1 of chem_r_path.rt[P] ;
chem_substituent := chem_substituent.rt ;
chem_substituent.rt := 0 ;
else :
chem_pair0 := point chem_substituent-1 of chem_r_path[P] ;
fi
chem_pair1 := chem_pair0 if not chem_star[P] :
shifted -(point chem_substituent-1 of chem_b_path[P]) fi ;
chem_t := identity chem_transformed(P) ;
chem_pair0 := chem_pair0 transformed chem_t ; % radical
chem_pair1 := chem_pair1 transformed chem_t ; % recentered (see below)
currentpicture := currentpicture shifted -chem_pair0 ;
chem_origin := chem_origin shifted -chem_pair0 ;
if (not (chem_star[P] and chem_star[$])) or chem_tetra[P] or chem_tetra[$] :
if chem_tetra[P] and chem_tetra[$] and ((chem_substituent=1) or (chem_substituent=2)):
chem_rotation := (chem_rotation + 180) mod 360 ; % trans-alkane
chem_pair2 := (point .5 of chem_b_path[$]) ; % bisector, not chem_transformed
if chem_mirror=origin :
chem_mirror := chem_pair2 ;
else :
chem_num0 := angle(chem_mirror)-angle(chem_pair2) ;
if (chem_num0>0) and (chem_num0> 180) :
chem_num0 := 360 - chem_num0 ;
elseif (chem_num0<0) and (chem_num0<-180) :
chem_num0 := -360 - chem_num0 ;
fi
chem_rotation := (chem_rotation + 2chem_num0) mod 360 ;
chem_mirror := origin ;
fi
fi
chem_t := identity chem_transformed($) ;
chem_pair1 := chem_pair1 rotated 180 ; % opposite direction of radical bond
% find the closest node
chem_num0 := abs(chem_pair1) ; % distance
% search to find the nearest node of $; only consider 1 and 2 for CARBON,ALKYL
chem_num1 := if chem_tetra[$] : 1 else : length chem_b_path[$] fi ;
% only consider even indices (cardinal points) for ONE
chem_num2 := if chem_star[$] and not chem_tetra[$] : 2 else : 1 fi ;
for i=0 step chem_num2 until chem_num1 :
chem_pair2 := (unitvector(point i of chem_b_path[$]) scaled chem_num0)
transformed chem_t ;
if i=0 :
chem_pair3 := chem_pair2 ;
chem_num3 := 0 ;
elseif (abs(chem_pair1 shifted -chem_pair2)) <
(abs(chem_pair1 shifted -chem_pair3)) :
chem_pair3 := chem_pair2 ;
chem_num3 := i ;
fi
endfor
if not chem_front[$] : % adjust rotation
chem_num4 := angle(chem_pair1)-angle(chem_pair3) ;
chem_rotation := (chem_rotation + chem_num4) mod 360 ;
fi ;
chem_t := identity chem_transformed($) ;
chem_pair4 := (point chem_num3 of chem_b_path[$]) transformed chem_t ;
if not chem_star[$] :
currentpicture := currentpicture shifted chem_pair4 ;
chem_origin := chem_origin shifted chem_pair4 ;
fi
if not chem_front[$] : % adjust rotation
chem_rotation := chem_rotation zmod chem_num9 ;
fi
fi
chem_substituent := 0 ;
fi ;
endfor
chem_previous := str $ ;
enddef ;
% line (f_rom, t_o, r_ule, c_olor)
vardef chem_b@# (suffix $) (expr f, t, r, c) = % B
if chem_star[$] :
chem_r@#($,f,t,r,c) ;
elseif length(str @#)>0 :
chem_sb@#($,f,t,r,c) ;
else :
chem_draw(
(subpath (f-1,t) of chem_b_path[$]) chem_transformed($),
r,c,) ;
fi
enddef ;
vardef chem_sb@# (suffix $) (expr f, t, r, c) = % SB
if chem_star[$] :
chem_sr@#($,f,t,r,c) ;
else :
%chem_draw(
% (subpath (f-1,t) of chem_b_path[$]) chem_transformed($),
% r,c,dashed chem_sb_dash@# scaled chem_b_length) ;
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$])
transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_sd@# (suffix $) (expr f, t, r, c) = % SD
if chem_star[$] :
chem_rd@#($,f,t,r,c) ;
else :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$])
transformed chem_t,
r,c,dashed evenly) ;
endfor
fi
enddef ;
vardef chem_r_fragment@# (suffix $) (expr i) =
(
if chem_star[$] :
origin
else :
point i-1 of chem_b_path[$]
fi --
point i-1 of chem_r_path@#[$]
) % no ;
enddef ;
vardef chem_r@# (suffix $) (expr f, t, r, c) = % R
if length(str @#)>0 :
chem_sr@#($,f,t,r,c) ;
else :
chem_sr.b($,f,t,r,c) ;
fi
enddef ;
vardef chem_er@# (suffix $) (expr f, t, r, c) = % ER
if length(str @#)>0:
chem_dr@#($,f,t,r,c) ;
else :
chem_dr.b($,f,t,r,c) ;
fi
enddef ;
vardef chem_dr@# (suffix $) (expr f, t, r, c) = % DR
if not chem_front[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := (subpath chem_sb_pair@# of chem_r_fragment($,i)) ;
chem_draw(
(chem_path0 paralleled chem_dbl_offset) transformed chem_t,
r,c,) ;
chem_draw(
(chem_path0 paralleled -chem_dbl_offset) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_lr@# (suffix $) (expr f, t, r, c) = % LR
if length(str @#)>0 :
chem_lsr@#($,f,t,r,c) ;
else :
chem_lsr.b($,f,t,r,c) ;
fi
enddef ;
vardef chem_rr@# (suffix $) (expr f, t, r, c) = % RR
if length(str @#)>0 :
chem_rsr@#($,f,t,r,c) ;
else :
chem_rsr.b($,f,t,r,c) ;
fi
enddef ;
vardef chem_eb@# (suffix $) (expr f, t, r, c) = % EB
if not chem_star[$] :
%chem_draw(
% ((subpath (f-1,t) of chem_b_path[$]) paralleled -2chem_dbl_offset)
% chem_transformed($),
% r,c,dashed chem_sb_dash scaled chem_b_length) ;
for i=f upto t :
chem_t := identity chem_transformed($) ;
chem_draw(
((subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$])
paralleled -2chem_dbl_offset) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_ad@# (suffix $) (expr f, t, r, c) = % AD
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_drawarrow(
(
(subpath
if chem_star[$] :
chem_sb_pair@# of chem_r_fragment($,i)
) paralleled 5chem_dbl_offset
else :
(chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]
) paralleled 2chem_dbl_offset
fi
) transformed chem_t,
r,c,) ;
endfor
enddef ;
vardef chem_au@# (suffix $) (expr f, t, r, c) = % AU
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_drawarrow(
((reverse
subpath
if chem_star[$] :
chem_sb_pair@# of chem_r_fragment($,i)
) paralleled -5chem_dbl_offset
else :
(chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]
) paralleled -2chem_dbl_offset
fi
) transformed chem_t,
r,c,) ;
endfor
enddef ;
vardef chem_es@# (suffix $) (expr f, t, r, c) = % ES
if chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
((point i-1 of chem_r_path[$]) scaled (xpart chem_sb_pair)) transformed chem_t,
chem_dot_factor*r,c,) ;
endfor
fi
enddef ;
vardef chem_ed@# (suffix $) (expr f, t, r, c) = % ED
chem_t := identity chem_transformed($) ;
for i=f upto t :
if chem_star[$] :
chem_path0 := subpath chem_sb_pair of chem_r_fragment($,i) ;
chem_draw(
(point 0 of (chem_path0 paralleled -chem_dbl_offset)) transformed chem_t,
chem_dot_factor*r,c,) ;
chem_draw(
(point 0 of (chem_path0 paralleled chem_dbl_offset)) transformed chem_t,
chem_dot_factor*r,c,) ;
else :
chem_draw(
((subpath (chem_sb_pair shifted (i-1,i-1)) of chem_b_path[$])
paralleled -2chem_dbl_offset) transformed chem_t,
r,c,dashed evenly) ;
fi
endfor
enddef ;
vardef chem_ep@# (suffix $) (expr f, t, r, c) = % EP
if chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair of chem_r_fragment($,i) ;
chem_draw(
(point 0 of (chem_path0 paralleled -chem_dbl_offset) --
point 0 of (chem_path0 paralleled chem_dbl_offset)) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_et@# (suffix $) (expr f, t, r, c) = % ET
if chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair of chem_r_fragment($,i) ;
chem_draw(
(point 0 of (chem_path0 paralleled -2chem_dbl_offset)) transformed chem_t,
chem_dot_factor*r,c,) ;
chem_draw(
(point 0 of chem_path0) transformed chem_t,
chem_dot_factor*r,c,) ;
chem_draw(
(point 0 of (chem_path0 paralleled 2chem_dbl_offset)) transformed chem_t,
chem_dot_factor*r,c,) ;
endfor
fi
enddef ;
vardef chem_db@# (suffix $) (expr f, t, r, c) = % DB
if chem_star[$] :
chem_dr@#($,f,t,r,c) ;
elseif not chem_front[$] :
chem_t := identity chem_transformed($) ;
%chem_draw(
% ((subpath (f-1,t) of chem_b_path[$]) paralleled -chem_dbl_offset)
% transformed chem_t,
% r,c,dashed chem_sb_dash@# scaled chem_b_length) ;
%chem_draw(
% ((subpath (f-1,t) of chem_b_path[$]) paralleled chem_dbl_offset)
% transformed chem_t,
% r,c,dashed chem_sb_dash@# scaled chem_b_length) ;
for i=f upto t :
chem_path0 := subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$] ;
chem_draw(
(chem_path0 paralleled -chem_dbl_offset) transformed chem_t,
r,c,) ;
chem_draw(
(chem_path0 paralleled chem_dbl_offset) transformed chem_t,
r,c,) ;
% todo : this should be cut-off where it overlaps a neighboring standard bond.
endfor
fi
enddef ;
vardef chem_tb@# (suffix $) (expr f, t, r, c) = % TB
if chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
chem_draw(
(chem_path0 paralleled -2chem_dbl_offset) transformed chem_t,
r,c,) ;
chem_draw(
chem_path0 transformed chem_t,
r,c,) ;
chem_draw(
(chem_path0 paralleled 2chem_dbl_offset) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_sr@# (suffix $) (expr f, t, r, c) = % SR
chem_t := identity chem_transformed($) ;
if chem_stacked[$] :
chem_num0 := length chem_b_path[$] ; chem_num1 := floor(.5chem_num0) ;
for i=f upto t :
chem_draw(
(subpath (if i>chem_num1: .5,ypart fi chem_sb_pair@#) of chem_r_fragment($,i))
transformed chem_t,
r,c,) ;
endfor
else :
for i=f upto t :
chem_draw(
(subpath chem_sb_pair@# of chem_r_fragment($,i))
transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_rd@# (suffix $) (expr f, t, r, c) = % RD
chem_t := identity chem_transformed($) ;
if chem_stacked[$] :
chem_num0 := length chem_b_path[$] ; chem_num1 := floor(.5chem_num0) ;
for i=f upto t :
chem_draw(
(subpath (if i>chem_num1: .5,ypart fi chem_sb_pair@#) of chem_r_fragment($,i))
transformed chem_t,
r,c,dashed evenly) ;
endfor
else :
for i=f upto t :
chem_draw(
(subpath chem_sb_pair@# of chem_r_fragment($,i))
transformed chem_t,
r,c,dashed evenly) ;
endfor
fi
enddef ;
vardef chem_rh@# (suffix $) (expr f, t, r, c) = % RH
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath chem_sb_pair@# of chem_r_fragment($,i))
transformed chem_t,
chem_dot_factor*r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ;
% not symmetric - needs to be tweaked...
endfor
enddef ;
vardef chem_lrh@# (suffix $) (expr f, t, r, c) = % LRH
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath chem_sb_pair@# of chem_r_fragment.lft($,i))
transformed chem_t,
chem_dot_factor*r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ;
% not symmetric - needs to be tweaked...
endfor
enddef ;
vardef chem_rrh@# (suffix $) (expr f, t, r, c) = % RRH
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath chem_sb_pair@# of chem_r_fragment.rt($,i))
transformed chem_t,
chem_dot_factor*r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ;
% not symmetric - needs to be tweaked...
endfor
enddef ;
vardef chem_hb@# (suffix $) (expr f, t, r, c) = % HB
if chem_star[$] :
chem_rh@#($,f,t,r,c)
else :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$])
transformed chem_t,
chem_dot_factor*r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ;
% not symmetric - needs to be tweaked...
endfor
fi
enddef ;
vardef chem_bb@# (suffix $) (expr f, t, r, c) = % BB
if chem_star[$] :
chem_rb@#($,f,t,r,c) ;
elseif chem_front[$] :
chem_t := identity chem_transformed($) ;
chem_draw(
(subpath (f-1,t) of chem_b_path[$]) transformed chem_t,
r,c,) ;
chem_num0 := length chem_b_path[$] ; % total number of bonds
chem_num1 := chem_front_b[$] ; % number of bonds to be made bold
% bold bonds within f and t
chem_num2 := if f<0 :((f+1) mod chem_num0) + chem_num0 else : ((f-1) mod chem_num0) + 1 fi ;
chem_num3 := if t<0 :((t+1) mod chem_num0) + chem_num0 else : ((t-1) mod chem_num0) + 1 fi ;
if chem_num3<chem_num2 :
chem_num4 := chem_num3 ;
chem_num3 := chem_num2 ;
chem_num2 := chem_num4 ;
fi
if chem_num2<chem_num1 : % Are there any bonds to be made bold?
if chem_num2=1 : % Skip the first bold bond.
chem_fill(
(point chem_num2-1 of chem_b_path[$] --
point chem_num2 of chem_b_path[$] shifted (0,-chem_dbl_offset) --
point chem_num2 of chem_b_path[$] shifted (0, chem_dbl_offset) --
cycle) transformed chem_t,
r,c,) ;
fi
if (chem_num2<=chem_num1-1) and (chem_num3>1) :
chem_path0 := subpath (if chem_num2>2 : chem_num2-1 else : 1 fi,
if chem_num3<chem_num1 : chem_num3 else : chem_num1-1 fi)
of chem_b_path[$] ;
chem_fill(
(chem_path0 paralleled -chem_dbl_offset --
reverse(chem_path0) paralleled -chem_dbl_offset --
cycle) transformed chem_t,
r,c,) ;
fi
if chem_num3>=chem_num1 :
chem_fill(
(point chem_num1 of chem_b_path[$] --
point chem_num1-1 of chem_b_path[$] shifted (0,-chem_dbl_offset) --
point chem_num1-1 of chem_b_path[$] shifted (0, chem_dbl_offset) --
cycle) transformed chem_t,
r,c,) ;
fi
fi
fi
enddef ;
vardef chem_rb@# (suffix $) (expr f, t, r, c) = % RB
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
chem_fill(
(point 0 of chem_path0 --
point 1 of chem_path0
rotatedaround(point 0 of chem_path0, -chem_bb_angle) --
point 1 of chem_path0
rotatedaround(point 0 of chem_path0, chem_bb_angle) --
cycle) transformed chem_t,
r,c,) ;
endfor
enddef ;
vardef chem_lrb@# (suffix $) (expr f, t, r, c) = % LRB
if not chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment.lft($,i) ;
chem_fill(
(point 0 of chem_path0 --
point 1 of chem_path0
rotatedaround(point 0 of chem_path0, -chem_bb_angle) --
point 1 of chem_path0
rotatedaround(point 0 of chem_path0, chem_bb_angle) --
cycle) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_rrb@# (suffix $) (expr f, t, r, c) = % RRB
if not chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment.rt($,i) ;
chem_fill(
(point 0 of chem_path0 --
point 1 of chem_path0
rotatedaround(point 0 of chem_path0, -chem_bb_angle) --
point 1 of chem_path0
rotatedaround(point 0 of chem_path0, chem_bb_angle) --
cycle) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_lsr@# (suffix $) (expr f, t, r, c) = % LSR
if not chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath chem_sb_pair@# of chem_r_fragment.lft($,i)) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_rsr@# (suffix $) (expr f, t, r, c) = % RSR
if not chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath chem_sb_pair@# of chem_r_fragment.rt($,i)) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_lrd@# (suffix $) (expr f, t, r, c) = % LRD
if not chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath chem_sb_pair@# of chem_r_fragment.lft($,i)) transformed chem_t,
r,c,dashed evenly) ;
endfor
fi
enddef ;
vardef chem_rrd@# (suffix $) (expr f, t, r, c) = % RRD
if not chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath chem_sb_pair@# of chem_r_fragment.rt($,i)) transformed chem_t,
r,c,dashed evenly) ;
endfor
fi
enddef ;
vardef chem_s@# (suffix $) (expr f, t, r, c) = % S
if length(str @#)>0 :
chem_ss@#($,f,t,r,c) ;
else :
chem_ss.b($,f,t,r,c) ;
fi
enddef ;
vardef chem_ss@# (suffix $) (expr f, t, r, c) = % SS
if not (chem_star[$] or chem_front[$]) :
chem_draw(
subpath chem_sb_pair@# of (point f-2 of chem_b_path[$] -- point t of chem_b_path[$])
chem_transformed($),
r,c,) ;
fi
enddef ;
vardef chem_mid@# (suffix $) (expr f, t, r, c) = % MID
if length(str @#)>0 :
chem_mids@#($,f,t,r,c) ;
else :
chem_mids.b($,f,t,r,c) ;
fi
enddef ;
vardef chem_mids@# (suffix $) (expr f, t, r, c) = % MIDS
if not (chem_star[$] or chem_front[$]) :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_draw(
(subpath chem_sb_pair@# of (origin -- point i-1 of chem_b_path[$]))
transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_cd (suffix $) (expr r, c) = % CD
chem_draw(
chem_c_path[$] chem_transformed($),
r,c,dashed evenly) ;
enddef ;
vardef chem_c (suffix $) (expr r, c) = % C
chem_draw(
chem_c_path[$] chem_transformed($),
r,c,) ;
enddef ;
vardef chem_ccd (suffix $) (expr f, t, r, c) = % CCD
chem_num0 := ypart((origin--center(subpath (f-2,f-1) of chem_b_path[$]))
intersectiontimes chem_c_path[$]) ;
chem_num1 := ypart((origin--center(subpath (t-1,t) of chem_b_path[$]))
intersectiontimes chem_c_path[$]) ;
if chem_num1>chem_num0 :
chem_num0 := chem_num0 + length chem_c_path[$] ;
fi
chem_draw(
subpath (chem_num1,chem_num0) of chem_c_path[$] chem_transformed($),
r,c,dashed evenly) ;
enddef ;
vardef chem_cc (suffix $) (expr f, t, r, c) = % CC
chem_num0 := ypart((origin--center(subpath (f-2,f-1) of chem_b_path[$]))
intersectiontimes chem_c_path[$]) ;
chem_num1 := ypart((origin--center(subpath (t-1,t) of chem_b_path[$]))
intersectiontimes chem_c_path[$]) ;
if chem_num1>chem_num0 :
chem_num0 := chem_num0 + length chem_c_path[$] ;
fi
chem_draw(
subpath (chem_num1,chem_num0) of chem_c_path[$] chem_transformed($),
r,c,) ;
enddef ;
vardef chem_ldb@# (suffix $) (expr f, t, r, c) = % LD
if chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
chem_draw(
chem_path0 transformed chem_t,
r,c,) ;
chem_draw(
(chem_path0 paralleled 2chem_dbl_offset) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_rdb@# (suffix $) (expr f, t, r, c) = % LD
if chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
chem_draw(
chem_path0 transformed chem_t,
r,c,) ;
chem_draw(
(chem_path0 paralleled -2chem_dbl_offset) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_ldd@# (suffix $) (expr f, t, r, c) = % LDD
if chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
chem_draw(
chem_path0 transformed chem_t,
r,c,) ;
chem_draw(
(chem_path0 paralleled 2chem_dbl_offset) transformed chem_t,
r,c,dashed evenly) ;
endfor
fi
enddef ;
vardef chem_rdd@# (suffix $) (expr f, t, r, c) = % RDD
if chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
chem_draw(
chem_path0 transformed chem_t,
r,c,) ;
chem_draw(
(chem_path0 paralleled -2chem_dbl_offset) transformed chem_t,
r,c,dashed evenly) ;
endfor
fi
enddef ;
vardef chem_oe@# (suffix $) (expr f, t, r, c) = % OE
if chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
chem_path1 := chem_path0 paralleled -.5chem_dbl_offset ;
chem_path2 := chem_path0 paralleled .5chem_dbl_offset ;
chem_draw(
( point 0 of chem_path0 --
.2[point 0 of chem_path0, point infinity of chem_path0]..
.3[point 0 of chem_path1, point infinity of chem_path1]..
.4[point 0 of chem_path0, point infinity of chem_path0]..
.5[point 0 of chem_path2, point infinity of chem_path2]..
.6[point 0 of chem_path0, point infinity of chem_path0]..
.7[point 0 of chem_path1, point infinity of chem_path1]..
.8[point 0 of chem_path0, point infinity of chem_path0]--
point infinity of chem_path0) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_bw@# (suffix $) (expr f, t, r, c) = % BW
if chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
chem_path1 := chem_path0 paralleled -.5chem_dbl_offset ;
chem_path2 := chem_path0 paralleled .5chem_dbl_offset ;
chem_draw(
( point 0 of chem_path0..
.1[point 0 of chem_path1, point infinity of chem_path1]..
.2[point 0 of chem_path0, point infinity of chem_path0]..
.3[point 0 of chem_path2, point infinity of chem_path2]..
.4[point 0 of chem_path0, point infinity of chem_path0]..
.5[point 0 of chem_path1, point infinity of chem_path1]..
.6[point 0 of chem_path0, point infinity of chem_path0]..
.7[point 0 of chem_path2, point infinity of chem_path2]..
.8[point 0 of chem_path0, point infinity of chem_path0]..
.9[point 0 of chem_path1, point infinity of chem_path1]..
point infinity of chem_path0) transformed chem_t,
r,c,) ;
endfor
fi
enddef ;
vardef chem_bd@# (suffix $) (expr f, t, r, c) = % BD
if chem_star[$] : chem_rbd@#($,f,t,r,c) ; fi
enddef ;
vardef chem_rbd@# (suffix $) (expr f, t, r, c) = % RBD
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
if chem_bd_wedge :
chem_path1 := chem_path0 rotated -chem_bb_angle ;
chem_path2 := chem_path0 rotated chem_bb_angle ;
else :
chem_path1 := chem_path0 paralleled -chem_dbl_offset ;
chem_path2 := chem_path0 paralleled chem_dbl_offset ;
fi
for j=0 upto 3 :
chem_draw(
(point (j/3) of chem_path1 -- point (j/3) of chem_path2) transformed chem_t,
2r,c,) ;
endfor
endfor
enddef ;
vardef chem_lrbd@# (suffix $) (expr f, t, r, c) = % LRBD
if not chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment.lft($,i) ;
if chem_bd_wedge :
chem_path1 := chem_path0 rotated -chem_bb_angle ;
chem_path2 := chem_path0 rotated chem_bb_angle ;
else :
chem_path1 := chem_path0 paralleled -.5chem_dbl_offset ;
chem_path2 := chem_path0 paralleled .5chem_dbl_offset ;
fi
for j=0 upto 3 :
chem_draw(
(point (j/3) of chem_path1 -- point (j/3) of chem_path2) transformed chem_t,
2r,c,) ;
endfor
endfor
fi
enddef ;
vardef chem_rrbd@# (suffix $) (expr f, t, r, c) = % RRBD
if not chem_star[$] :
chem_t := identity chem_transformed($) ;
for i=f upto t :
chem_path0 := subpath chem_sb_pair@# of chem_r_fragment.rt($,i) ;
if chem_bd_wedge :
chem_path1 := chem_path0 rotated -chem_bb_angle ;
chem_path2 := chem_path0 rotated chem_bb_angle ;
else :
chem_path1 := chem_path0 paralleled -.5chem_dbl_offset ;
chem_path2 := chem_path0 paralleled .5chem_dbl_offset ;
fi
for j=0 upto 3 :
chem_draw(
(point (j/3) of chem_path1 -- point (j/3) of chem_path2) transformed chem_t,
2r,c,) ;
endfor
endfor
fi
enddef ;
% text, number (no alignment on number);
vardef chem_z@#(suffix $) (expr p) (text t) = % Z
draw chem_text@#
(t,chem_do(
if p=0 :
origin
else :
(point p-1 of chem_b_path[$]) chem_transformed($)
fi
)) ;
enddef ;
vardef chem_cz@#(suffix $) (expr p) (text t) = chem_z@#($,p,t) ; enddef ; % CZ ?
vardef chem_midz@#(suffix $) (expr p) (text t) = % MIDZ
if not (chem_star[$] or chem_front[$]) :
draw chem_text@#
(t,chem_do(
(xpart chem_sb_pair, 0) scaled (xpart point 0 of chem_b_path[$])
chem_transformed($)
)) ;
fi
enddef ;
vardef chem_rz@#(suffix $) (expr p) (text t) = % RZ
draw chem_text@#
(t, chem_do((point p-1 of chem_r_path[$]) chem_transformed($))) ;
enddef ;
vardef chem_lrz@#(suffix $) (expr p) (text t) = % LRZ
if not chem_star[$] :
draw chem_text@#
(t,
chem_do((point p-1 of chem_r_path.lft[$]) chem_transformed($))) ;
fi
enddef ;
vardef chem_rrz@#(suffix $) (expr p) (text t) = % RRZ
if not chem_star[$] :
draw chem_text@#
(t, chem_do((point p-1 of chem_r_path.rt[$]) chem_transformed($))) ;
fi
enddef ;
vardef chem_zn@#(suffix $) (expr p) (text t) = % ZN
chem_zt($,p,t) ;
enddef ;
vardef chem_zt@#(suffix $) (expr p) (text t) = % ZT
draw chem_text@#(t,chem_do ((point p-1 of chem_b_path[$]) chem_transformed($)
scaled chem_text_min)) ;
enddef ;
vardef chem_zln@#(suffix $) (expr p) (text t) = % ZLN
chem_zlt($,p,t) ;
enddef ;
vardef chem_zlt@#(suffix $) (expr p) (text t) = % ZLT
draw chem_text@#(t, chem_do((point p-1.5 of chem_b_path[$]) chem_transformed($)
scaled chem_text_min)) ;
enddef ;
vardef chem_zrn@#(suffix $) (expr p) (text t) = % ZRN
chem_zrt($,p,t) ;
enddef ;
vardef chem_zrt@#(suffix $) (expr p) (text t) = % ZRT
draw chem_text@#(t, chem_do((point p-0.5 of chem_b_path[$]) chem_transformed($)
scaled chem_text_min)) ;
enddef ;
vardef chem_crz@#(suffix $) (expr p) (text t) = % CRZ ????
if chem_star[$] :
draw chem_text@#(t, chem_do((point p-1 of chem_b_path[$] enlonged chem_center_offset)
chem_transformed($))) ;
fi
enddef ;
vardef chem_rn@#(suffix $) (expr i, t) = % RN
chem_rt($,i,t) ;
enddef ;
vardef chem_rt@#(suffix $) (expr p) (text t) = % RT
draw chem_text@#(t, chem_do((center chem_r_fragment($,p)) chem_transformed($))) ;
enddef ;
vardef chem_lrn@#(suffix $) (expr i, t) = % LRN
chem_lrt($,i,t) ;
enddef ;
vardef chem_lrt@#(suffix $) (expr p) (text t) = % LRT
draw chem_text@#(t, chem_do((center chem_r_fragment.lft($,p)) chem_transformed($))) ;
enddef ;
vardef chem_rrn@# (suffix $) (expr i, t) = % RRN
chem_rrt($,i,t) ;
enddef ;
vardef chem_rrt@#(suffix $) (expr p) (text t) = % RRT
draw chem_text@#(t, chem_do((center chem_r_fragment.rt($,p)) chem_transformed($))) ;
enddef ;
vardef chem_symbol(expr t) = draw textext(t) ; enddef ;
vardef chem_align@#(expr pic) =
pic
if (mfun_labtype@# >= 10) :
shifted (0,ypart center pic)
fi
shifted (-(mfun_labxf@#*lrcorner pic + mfun_labyf@#*ulcorner pic + (1-mfun_labxf@#-mfun_labyf@#)*llcorner pic))
enddef ;
vardef chem_text@#(expr txt, z) =
chem_pic := textext(txt) ;
if length(str @#)=0 :
chem_pic := chem_align(chem_pic) ;
elseif (str @#) = "auto" :
if z<>origin :
chem_num0 := abs(angle(z rotated chem_setting_rotation)) ;
if chem_num0<=60 :
chem_pic := chem_align.rt (chem_pic) xshifted chem_text_offset ;
elseif chem_num0>=120 :
chem_pic := chem_align.lft(chem_pic) xshifted -chem_text_offset ;
else :
chem_pic := chem_align (chem_pic) ;
fi
else :
chem_pic := chem_align (chem_pic) ;
fi
else :
chem_pic := chem_align@#(chem_pic) shifted (chem_text_offset*mfun_laboff@#) ;
fi
chem_pic := (chem_pic rotated -chem_setting_rotation) shifted z ;
if chem_trace_text :
draw z withpen pencircle scaled 2pt withcolor red ;
draw boundingbox chem_pic withpen pencircle scaled 1pt withcolor red ;
fi
chem_pic
enddef ;
% transform
% rotations and reflections
vardef chem_rot (suffix $) (expr d, s) = % ROT
if not chem_front[$] :
if d=0 :
chem_rotation := 0
else :
chem_num0 := if chem_stacked[$] : 3 else : 0 fi ;
chem_num1 := .5(angle(point d+chem_num0 of chem_b_path[$]) -
angle(point d+chem_num0-1 of chem_b_path[$])) ;
chem_rotation := (chem_rotation + s*chem_num1) zmod 360 ;
fi
fi
enddef ;
vardef chem_mir (suffix $) (expr d, s) = % MIR
% We take the scale factor s to multiply the rotation, but only ONCE.
% For example: CARBON,.5MIR12 will give a rotation by 104°
if not chem_front[$] :
if d=0 : % inversion
if chem_mirror=origin :
chem_rotation := (chem_rotation + 180*s) zmod 360 ;
else :
chem_mirror := chem_mirror rotated 90 ;
fi
else :
chem_pair0 := (point d-1 of chem_b_path[$]) scaled s ; % not chem_transformed
if chem_mirror=origin :
chem_mirror := chem_pair0 ;
else :
chem_num0 := angle(chem_mirror)-angle(chem_pair0) ;
if (chem_num0>0) and (chem_num0> 180) :
chem_num0 := 360 - chem_num0 ;
elseif (chem_num0<0) and (chem_num0<-180) :
chem_num0 := -360 - chem_num0 ;
fi
chem_num0 := chem_num0 * s ;
chem_rotation := (chem_rotation + 2chem_num0) zmod 360 ;
chem_mirror := origin ;
fi
fi
fi
enddef ;
% translations
vardef chem_dir (suffix $) (expr d, s) = % DIR (same as MOV(d-1)MOV(d+1))
if not chem_front[$] :
if d=0 :
currentpicture := currentpicture shifted -chem_origin ;
chem_origin := origin ;
else :
chem_pair0 :=
(((point d-2 of chem_b_path[$]) shifted (point d of chem_b_path[$])) scaled s)
chem_transformed($) ;
currentpicture := currentpicture shifted -chem_pair0 ;
chem_origin := chem_origin shifted -chem_pair0 ;
fi
fi
enddef ;
vardef chem_mov (suffix $) (expr d, s) = % MOV
if d=0 :
currentpicture := currentpicture shifted -chem_origin ;
chem_origin := origin ;
else :
chem_pair0 := ((point d-1 of chem_b_path[$]) scaled s) chem_transformed($) ;
currentpicture := currentpicture shifted -chem_pair0 ;
chem_origin := chem_origin shifted -chem_pair0 ;
fi ;
enddef ;
vardef chem_mark (suffix $) (expr d, s) = % MARK
% scale s is ignored
if d<>0 :
chem_mark_pair[d] := -chem_origin ;
fi
enddef ;
vardef chem_marked (expr d) =
if d=0 :
chem_origin
elseif known chem_mark_pair[d] :
chem_mark_pair[d] shifted chem_origin
else :
origin
fi
enddef ;
vardef chem_number@#(suffix $) (expr p) (text t) = chem_label@#($,p,t) enddef ; % NUMBER
vardef chem_label@# (suffix $) (expr p) (text t) = % LABEL
draw chem_text@#(t,chem_do(chem_marked(p))) ;
enddef ;
vardef chem_move (suffix $) (expr d, s) = % MOVE
chem_pair0 := chem_marked(d) scaled s ;
currentpicture := currentpicture shifted -chem_pair0 ;
chem_origin := chem_origin shifted -chem_pair0 ;
enddef ;
vardef chem_diff (suffix $) (expr d, s) = % DIFF
chem_pair0 := (chem_marked(d) shifted -chem_origin) scaled s ;
currentpicture := currentpicture shifted -chem_pair0 ;
chem_origin := chem_origin shifted -chem_pair0 ;
enddef ;
vardef chem_line (suffix $) (expr f, t, r, c) = % LINE
draw if f=t : origin else : chem_marked(f) fi -- chem_marked(t)
% no chem_transformed
withpen pencircle scaled r
withcolor c
enddef ;
vardef chem_dash (suffix $) (expr f, t, r, c) = % DASH
draw if f=t : origin else : chem_marked(f) fi -- chem_marked(t)
% no chem_transformed
withpen pencircle scaled r
withcolor c
dashed evenly ;
enddef ;
vardef chem_arrow (suffix $) (expr f, t, r, c) = % ARROW
drawarrow if f=t : origin else : chem_marked(f) fi -- chem_marked(t)
% no chem_transformed
withpen pencircle scaled r
withcolor c
enddef ;
vardef chem_rm (suffix $) (expr d, s) = % RM
if (not chem_front[$]) and (d<>0) :
chem_pair0 := ((point d-1 of chem_r_path[$]) scaled s) chem_transformed($) ;
currentpicture := currentpicture shifted -chem_pair0 ;
chem_origin := chem_origin shifted -chem_pair0 ;
fi ;
enddef ;
vardef chem_off (suffix $) (expr d, s) = % OFF
if d=0 :
currentpicture := currentpicture shifted -chem_origin ;
chem_origin := origin ;
else :
chem_pair0 := (unitvector(point d-1 of chem_b_path[one])) scaled chem_setting_offset*s ;
% not chem_transformed
currentpicture := currentpicture shifted -chem_pair0 ;
chem_origin := chem_origin shifted -chem_pair0 ;
fi ;
enddef ;