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-rw-r--r--metapost/context/base/mp-chem.mpiv2022
-rw-r--r--scripts/context/lua/mtx-fonts.lua4
-rw-r--r--tex/context/base/chem-str.lua483
-rw-r--r--tex/context/base/chem-str.mkiv60
-rw-r--r--tex/context/base/cont-new.mkii2
-rw-r--r--tex/context/base/cont-new.mkiv2
-rw-r--r--tex/context/base/context-version.pdfbin4151 -> 4142 bytes
-rw-r--r--tex/context/base/context-version.pngbin40668 -> 40593 bytes
-rw-r--r--tex/context/base/context.mkii2
-rw-r--r--tex/context/base/context.mkiv2
-rw-r--r--tex/context/base/status-files.pdfbin24544 -> 24564 bytes
-rw-r--r--tex/context/base/status-lua.pdfbin198958 -> 198959 bytes
-rw-r--r--tex/generic/context/luatex/luatex-fonts-merged.lua2
13 files changed, 1736 insertions, 843 deletions
diff --git a/metapost/context/base/mp-chem.mpiv b/metapost/context/base/mp-chem.mpiv
index 2b2d8e5bf..e80f5e0c4 100644
--- a/metapost/context/base/mp-chem.mpiv
+++ b/metapost/context/base/mp-chem.mpiv
@@ -3,7 +3,7 @@
%D version=2009.05.13,
%D title=\CONTEXT\ \METAPOST\ graphics,
%D subtitle=chemicals,
-%D author=Hans Hagen \& Alan Braslau",
+%D author=Hans Hagen \& Alan Braslau,
%D date=\currentdate,
%D copyright={PRAGMA ADE \& \CONTEXT\ Development Team}]
%C
@@ -13,6 +13,19 @@
%D This module is incomplete and experimental.
+% we can use this in quite some places:
+
+% vardef test(expr first,last,pth,trf,lin,col) =
+% for i=first upto last :
+% draw pth
+% chem_transformed(trf)
+% dashed evenly
+% withpen pencircle scaled lin
+% withcolor col ;
+% fi :
+% endfor
+% enddef ;
+
% either consistent setting or not
if known context_chem : endinput ; fi ;
@@ -20,15 +33,21 @@ if known context_chem : endinput ; fi ;
boolean context_chem ; context_chem := true ;
numeric
- chem_width, chem_radical_min, chem_radical_max, chem_text_min, chem_text_max, chem_circle_radius,
- chem_rotation, chem_adjacent, chem_stack, chem_substituent, chem_direction, chem_setting_scale,
- chem_setting_offset, chem_text_offset, chem_picture_offset, chem_center_offset, chem_substituent_offset,
- chem_setting_l, chem_setting_r, chem_setting_t, chem_setting_b ;
+ chem_text_min, chem_text_max,
+ chem_rotation, chem_adjacent, chem_stack_n,
+ chem_substituent, chem_substituent.lft, chem_substituent.rt,
+ chem_setting_scale, chem_setting_offset, chem_text_offset, chem_picture_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_emwidth, chem_b_length ;
boolean
- chem_setting_axis,
- chem_setting_fixedwidth, chem_setting_fixedheight,
- chem_doing_pb, chem_text_trace ;
+ chem_setting_axis, chem_setting_fitwidth, chem_setting_fitheight,
+ chem_doing_pb, chem_text_trace, chem_bd_wedge ;
+
+string
+ chem_previous ;
color
chem_axis_color ;
@@ -37,97 +56,333 @@ path
chem_setting_bbox ;
pair
- chem_shift,
- chem_adjacent_p, chem_substituent_p, chem_direction_p, chem_move_p ;
+ chem_origin, chem_mirror, chem_sb_pair, chem_sb_pair.m, chem_sb_pair.p ;
+
+chem_setting_axis := false ;
+chem_axis_color := (173/255,216/255,230/255) ; % lightblue
+chem_axis_rulethickness := 1pt ;
+chem_emwidth := 10pt ; % EmWidth or \the\emwidth does not work...
+chem_setting_scale := 3 ;
+chem_b_length := chem_setting_scale * chem_emwidth ;
+chem_dbl_offset := .05chem_b_length ;
+chem_bb_angle := angle(chem_b_length,2chem_dbl_offset) ;
+chem_text_offset := .25chem_emwidth ; % ?
+chem_center_offset := .5chem_emwidth ;
+chem_picture_offset := chem_emwidth ;
+chem_text_min := 0.75 ;
+chem_text_max := 1.25 ;
+chem_dot_factor := 4 ; % *linewidth
+chem_sb_pair := (0.25,0.75) ;
+chem_sb_pair.m := (0.25,1.00) ;
+chem_sb_pair.p := (0.00,0.75) ;
+chem_text_trace := false ; % debugging
+chem_bd_wedge := false ; % true is incorrect, but quite common...
+
+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" ;
+enddef ;
+
+chem_reset ;
+
+% How do declare in chem_init_some?
-numeric
- chem_width[], chem_angle[], chem_dbl_offset[], chem_initialmov[] ;
-
-pair
- chem_stack_d[],
- chem_b_zero[], chem_n_zero[],
- chem_r_max[],
- chem_r_zero[], chem_mr_zero[], chem_pr_zero[], chem_crz_zero[],
- chem_rt_zero[], chem_rtt_zero[], chem_rbt_zero[],
- chem_zbt_zero[], chem_ztt_zero[],
- chem_mid_zero[] ;
+boolean
+ chem_star.carbon, chem_front.carbon,
+ chem_star.alkyl, chem_front.alkyl,
+ chem_star.newmanstagger, chem_front.newmanstagger,
+ chem_star.newmaneclipsed,chem_front.newmaneclipsed,
+ chem_star.one, chem_front.one,
+ chem_star.three, chem_front.three,
+ chem_star.four, chem_front.four,
+ chem_star.five, chem_front.five,
+ chem_star.six, chem_front.six,
+ chem_star.seven, chem_front.seven,
+ chem_star.eight, chem_front.eight,
+ chem_star.fivefront, chem_front.fivefront,
+ chem_star.sixfront, chem_front.sixfront,
+ chem_star.chair, chem_front.chair,
+ chem_star.boat, chem_front.boat ;
path
- chem_b_path[], chem_bx_path[], chem_eb_path[], chem_sr_path[], chem_br_path[],
- chem_sb_path[], chem_msb_path[], chem_psb_path[],
- chem_s_path[], chem_ss_path[], chem_mss_path[], chem_pss_path[],
- chem_e_path[], chem_bb_path[], chem_oe_path[],
- chem_bd_path[], chem_bw_path[],
- chem_ddt_path[], chem_ddb_path[], chem_ldt_path[], chem_ldb_path[], chem_rdt_path[], chem_rdb_path[],
- chem_dbl_path[], chem_dbr_path[],
- chem_tbl_path[], chem_tbr_path[],
- chem_ad_path[], chem_au_path[],
- chem_r_path[], chem_rl_path[], chem_rr_path[],
- chem_rb_path[], chem_prb_path[], chem_mrb_path[],
- chem_srl_path[], chem_srr_path[],
- chem_msr_path[], chem_psr_path[],
- chem_mr_path[], chem_pr_path[],
- chem_c_path[], chem_cc_path[],
- chem_midt_path[], chem_midb_path[], chem_midst_path[], chem_midsb_path[] ;
-
-chem_setting_scale := 1 ;
-chem_base_width := 40pt ; % Should this rather follow the font size?
-chem_text_offset := 3pt ; % ?
-chem_center_offset := 6pt ;
-chem_picture_offset := 10pt ; % Should this follow chem_base_width (thus the font size)?
-chem_substituent_offset := 10pt ; % Should this follow chem_base_width (thus the font size)?
-chem_radical_min := 1.25 ;
-chem_radical_max := 1.50 ;
-chem_text_min := 0.75 ;
-chem_text_max := 1.25 ;
-chem_circle_radius := 0.80 ;
-chem_circle_radius := 1.10 ;
-chem_rotation := 0 ;
-chem_adjacent := 0 ;
-chem_substituent := 0 ;
-chem_direction := 0 ;
-chem_stack_n := 0 ;
-chem_doing_pb := false ;
-chem_shift := origin ;
-chem_dot_factor := 4 ;
-chem_text_trace := false ;
-chem_bd_n := 4 ;
-chem_bw_n := 4 ;
-chem_bd_angle := 4 ;
-chem_bb_angle := 4 ;
-chem_axis_color := blue ; % TODO: add "axiscolor=" option in lua...
-
-vardef chem_start_structure(expr n, l, r, t, b, scale, axis, fixedwidth, fixedheight, offset) =
- % note that "n" is not used...
- chem_setting_axis := axis ;
- chem_setting_l := l * scale ;
- chem_setting_r := r * scale ;
- chem_setting_t := t * scale ;
- chem_setting_b := b * scale ;
- chem_setting_fixedwidth := fixedwidth ;
- chem_setting_fixedheight := fixedheight ;
- chem_setting_offset := offset ;
- if scale <> chem_setting_scale :
- chem_setting_scale := scale ;
+ chem_b_path.carbon, chem_c_path.carbon,
+ chem_b_path.alkyl, chem_c_path.alkyl,
+ chem_b_path.newmanstagger, chem_c_path.newmanstagger,
+ chem_b_path.newmaneclipsed,chem_c_path.newmaneclipsed,
+ chem_b_path.one, chem_c_path.one,
+ chem_b_path.three, chem_c_path.three,
+ chem_b_path.four, chem_c_path.four,
+ chem_b_path.five, chem_c_path.five,
+ chem_b_path.six, chem_c_path.six,
+ chem_b_path.seven, chem_c_path.seven,
+ chem_b_path.eight, chem_c_path.eight,
+ chem_b_path.fivefront, chem_c_path.fivefront,
+ chem_b_path.sixfront, chem_c_path.sixfront,
+ chem_b_path.chair, chem_c_path.chair,
+ chem_b_path.boat, chem_c_path.boat,
+ chem_r_path.carbon, chem_r_path.lft.carbon, chem_r_path.rt.carbon,
+ chem_r_path.alkyl, chem_r_path.lft.alkyl, chem_r_path.rt.alkyl,
+ chem_r_path.newmanstagger, chem_r_path.lft.newmanstagger, chem_r_path.rt.newmanstagger,
+ chem_r_path.newmaneclipsed,chem_r_path.lft.newmaneclipsed,chem_r_path.rt.newmaneclipsed,
+ chem_r_path.one, chem_r_path.lft.one, chem_r_path.rt.one,
+ chem_r_path.three, chem_r_path.lft.three, chem_r_path.rt.three,
+ chem_r_path.four, chem_r_path.lft.four, chem_r_path.rt.four,
+ chem_r_path.five, chem_r_path.lft.five, chem_r_path.rt.five,
+ chem_r_path.six, chem_r_path.lft.six, chem_r_path.rt.six,
+ chem_r_path.seven, chem_r_path.lft.seven, chem_r_path.rt.seven,
+ chem_r_path.eight, chem_r_path.lft.eight, chem_r_path.rt.eight,
+ chem_r_path.fivefront, chem_r_path.lft.fivefront, chem_r_path.rt.fivefront,
+ chem_r_path.sixfront, chem_r_path.lft.sixfront, chem_r_path.rt.sixfront,
+ chem_r_path.chair, chem_r_path.lft.chair, chem_r_path.rt.chair,
+ chem_r_path.boat, chem_r_path.lft.boat, chem_r_path.rt.boat ;
+
+a := 2angle(1,sqrt 2) ;
+2b = 180 - .5a ;
+4c = 180 - .5a ;
+d = 3e ; % this is the one tunable parameter which fixes the perspective.
+d + e = 360 - 2a ;
+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) ;
+
+path chem_generic_carbon ;
+
+path chem_generic_carbon ; chem_generic_carbon = dir(0)--dir(360-a)--dir(180-.5a+b)--dir(180-.5a);
+path chem_generic_alkyl ; chem_generic_alkyl = dir(0)--dir(360-a)--dir(360-a-90)--dir(90) ;
+path chem_generic_newmanstagger ; chem_generic_newmanstagger = dir(30)--dir(270)--dir(150)--dir(330)--dir(210)--dir(90) ;
+path chem_generic_newmaneclipsed ; chem_generic_newmaneclipsed = dir(30)--dir(270)--dir(150)--dir(0)--dir(240)--dir(120) ;
+path chem_generic_chair ; chem_generic_chair = z1--z2--z3--z4--z5--z6 ;
+path chem_generic_chair_x ; chem_generic_chair_x = up--dir(270+a)--up--dir(270-a)--up--dir(90+e) ;
+path chem_generic_chair_y ; chem_generic_chair_y = dir(90-a)--down--dir(90+a+d)--down--dir(90+a)--down--cycle ;
+path chem_generic_boat_x ; chem_generic_boat_x = dir(30+.5a)--dir(330+.5a)--dir(210-.5a)--dir(150-.5a)--dir(120)--dir(60) ;
+path chem_generic_boat_y ; chem_generic_boat_y = dir(30-.5a)--dir(330-.5a)--dir(210+.5a)--dir(150+.5a)--dir(120+a)--dir(60-a) ;
+
+def chem_init_all =
+ % some helpers
+ save a, b, c, d, e; numeric a, b, c, d, e ;
+ save p ; path p ;
+ % we use the solver
+% a := 2angle(1,sqrt 2) ;
+% 2b = 180 - .5a ;
+% 4c = 180 - .5a ;
+ % basics
+ chem_init_some(one,8) ;
+ 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(fivefront,5) ;
+ chem_init_some(sixfront,6) ;
+ % specials
+% chem_init_some(carbon,(dir(0)--dir(360-a)--dir(180-.5a+b)--dir(180-.5a)) scaled chem_b_length) ;
+% chem_init_some(alkyl,(dir(0)--dir(360-a)--dir(360-a-90)--dir(90)) scaled chem_b_length) ;
+% chem_init_some(newmanstagger,(dir(30)--dir(270)--dir(150)--dir(330)--dir(210)--dir(90)) scaled chem_b_length) ;
+% chem_init_some(newmaneclipsed,(dir(30)--dir(270)--dir(150)--dir(0)--dir(240)--dir(120)) scaled chem_b_length) ;
+ chem_init_some(carbon, chem_generic_carbon scaled chem_b_length) ;
+ chem_init_some(alkyl, chem_generic_alkyl scaled chem_b_length) ;
+ chem_init_some(newmanstagger, chem_generic_newmanstagger scaled chem_b_length) ;
+ chem_init_some(newmaneclipsed,chem_generic_newmaneclipsed scaled chem_b_length) ;
+ % chair
+% d = 3e ; % this is the one tunable parameter which fixes the perspective.
+% d + e = 360 - 2a ;
+% 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) ;
+% chem_init_some(chair,(z1--z2--z3--z4--z5--z6) scaled chem_b_length) ;
+ chem_init_some(chair,chem_generic_chair scaled chem_b_length) ;
+% p := (up--dir(270+a)--up--dir(270-a)--up--dir(90+e)) scaled chem_b_length ;
+ p := chem_generic_chair_x scaled chem_b_length ;
+ chem_r_path.lft.chair :=
+ for i=0 upto 5 :
+ point i of p shifted point i of chem_b_path.chair --
+ endfor
+ cycle ;
+ p :=
+ chem_generic_chair_y
+ scaled chem_b_length ;
+ chem_r_path.rt.chair :=
+ for i=0 upto 5 :
+ point i of p shifted point i of chem_b_path.chair --
+ endfor
+ cycle ;
+ % boat
+ 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
+ ) ;
+ p :=
+ chem_generic_boat_x
+ scaled chem_b_length ;
+ chem_r_path.lft.boat :=
+ for i=0 upto 5 :
+ point i of p shifted point i of chem_b_path.boat --
+ endfor cycle ;
+ p :=
+ chem_generic_boat_y
+ scaled chem_b_length ;
+ chem_r_path.rt.boat :=
+ for i=0 upto 5 :
+ point i of p shifted point i of chem_b_path.boat --
+ endfor
+ cycle ;
+ % defaults
+ chem_star.carbon := true ;
+ chem_star.alkyl := true ;
+ chem_star.newmanstagger := true ;
+ chem_star.newmaneclipsed := true ;
+ chem_star.one := true ;
+ chem_front.fivefront := true ;
+ chem_front.sixfront := true ;
+ chem_front.chair := true ;
+ chem_front.boat := true ;
+enddef ;
+
+% We define all paths as closed, so that they may be indexed mod length.
+
+vardef chem_init_some (suffix $) (expr e) =
+ if not known chem_front.$ :
+ chem_front.$ := false ;
+ fi
+ if not known chem_star.$ :
+ chem_star.$ := false ;
+ fi
+ save n ; numeric n ;
+ if path(e) :
+ n := length(e) if cycle(e) : -1 fi ;
+ chem_b_path.$ := e if not cycle(e) : -- cycle fi ;
+ else : % polygon
+ n := e ;
+ save a ; numeric a ; a := 360/n ;
+ chem_b_path.$ :=
+ (
+ for i=0 upto n-1 :
+ dir(if chem_star.$ : -i else : (.5-i) fi *a) --
+ endfor cycle
+ )
+ scaled chem_b_length
+ if chem_front.$ :
+ rotated (a-90)
+ fi
+ if not chem_star.$ :
+ scaled (.5/(sind .5a))
+ fi ;
+ fi ;
+ chem_c_path.$ :=
+ reverse(fullcircle) scaled
+ if chem_star.$ :
+ abs(point 0 of chem_b_path.$)
+ else :
+ (2*(abs(point .5 of chem_b_path.$) - 2chem_dbl_offset))
+ fi
+ rotated angle(point 0 of chem_b_path.$) ;
+ if not chem_front.$ :
+ chem_r_path.$ :=
+ if chem_star.$ :
+ chem_b_path.$
+ else :
+ (
+ for i=0 upto n-1 :
+ (unitvector point i of chem_b_path.$)
+ scaled chem_b_length
+ shifted point i of chem_b_path.$ --
+ endfor
+ cycle
+ ) ;
+ fi
+ fi
+ if not chem_star.$ :
+ chem_r_path.lft.$ := (
+ for i=0 upto n-1 :
+ if chem_front.$ :
+ up
+ scaled .5chem_b_length
+ shifted 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 n-1 :
+ if chem_front.$ :
+ down
+ scaled .5chem_b_length
+ shifted 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
+ ) ;
+ fi
+enddef ;
+
+chem_init_all ;
+
+% Like most often in ConTeXt, we will trap but just silently ignore mistaken use, unless
+% of course it is too harmful.
+
+% \startchemical
+
+vardef chem_start_structure(expr i, l, r, t, b, scale, fitwidth, fitheight, emwidth, offset, axis, rulethickness, axiscolor) =
+
+ chem_emwidth := emwidth ; % EmWidth or \the\emwidth does not work...
+ if scale<>chem_setting_scale :
+ chem_setting_scale := scale ;
+ chem_b_length := chem_setting_scale * chem_emwidth ;
+ chem_dbl_offset := .05chem_b_length ;
+
chem_init_all ;
fi ;
- chem_rotation := 0 ;
- chem_adjacent := 0 ;
- chem_substituent := 0 ;
- chem_direction := 0 ;
- chem_stack_n := 0 ;
- chem_doing_pb := false ;
- chem_shift := origin ;
+
+ chem_setting_fitwidth := fitwidth ;
+ chem_setting_fitheight := fitheight ;
+ chem_setting_l := l * chem_b_length ;
+ chem_setting_r := r * chem_b_length ;
+ chem_setting_t := t * chem_b_length ;
+ chem_setting_b := b * chem_b_length ;
+ chem_setting_offset := offset ;
+ chem_setting_axis := axis ;
+ chem_axis_rulethickness := .75*(rulethickness) ; % axis 50% thinner than frame and bonds.
+ chem_axis_color := axiscolor ;
+
+ chem_reset ;
enddef ;
-def chem_stop_structure =
- currentpicture := currentpicture shifted - chem_shift ;
+% \stopchemical
+
+vardef chem_stop_structure =
+ currentpicture := currentpicture shifted - chem_origin ;
% axis here
- if chem_setting_fixedwidth :
+ if chem_setting_fitwidth :
chem_setting_l := - xpart llcorner currentpicture ;
chem_setting_r := xpart urcorner currentpicture ;
fi ;
- if chem_setting_fixedheight :
+ if chem_setting_fitheight :
chem_setting_t := ypart urcorner currentpicture ;
chem_setting_b := - ypart llcorner currentpicture ;
fi ;
@@ -136,317 +391,1014 @@ def chem_stop_structure =
( chem_setting_r, chem_setting_t) -- (-chem_setting_l, chem_setting_t) -- cycle ;
if chem_setting_axis : % put it behind the picture
picture chem_picture ; chem_picture := currentpicture ; currentpicture := nullpicture ;
- save stp ; stp := chem_base_width/ 2 * chem_setting_scale ;
- save siz ; siz := stp/5 ;
- draw (-chem_setting_l,0) -- (chem_setting_r,0) withcolor chem_axis_color ;
- draw (0,-chem_setting_b) -- (0,chem_setting_t) withcolor chem_axis_color ;
- for i = 0 step stp until chem_setting_r : draw (i,-siz) -- (i,siz) withcolor chem_axis_color ; endfor ;
- for i = 0 step -stp until -chem_setting_l : draw (i,-siz) -- (i,siz) withcolor chem_axis_color ; endfor ;
- for i = 0 step stp until chem_setting_t : draw (-siz,i) -- (siz,i) withcolor chem_axis_color ; endfor ;
- for i = 0 step -stp until -chem_setting_b : draw (-siz,i) -- (siz,i) withcolor chem_axis_color ; endfor ;
- % frame=on: draw chem_setting_bbox withcolor chem_axis_color ;
+ save stp ; stp := .5chem_b_length ;
+ save siz ; siz := .2stp ;
+ draw (-chem_setting_l,0) -- (chem_setting_r,0)
+ withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ;
+ draw (0,-chem_setting_b) -- (0,chem_setting_t)
+ withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ;
+ for i = 0 step stp until chem_setting_r : draw (i,-siz) -- (i,siz)
+ withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ; endfor
+ for i = 0 step -stp until -chem_setting_l : draw (i,-siz) -- (i,siz)
+ withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ; endfor
+ for i = 0 step stp until chem_setting_t : draw (-siz,i) -- (siz,i)
+ withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ; endfor
+ for i = 0 step -stp until -chem_setting_b : draw (-siz,i) -- (siz,i)
+ withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ; endfor
+ % frame=on : draw chem_setting_bbox withcolor chem_axis_color ;
addto currentpicture also chem_picture ;
fi ;
setbounds currentpicture to chem_setting_bbox ;
enddef ;
-def chem_start_component = enddef ;
-def chem_stop_component = enddef ;
+% \chemical
+
+boolean chem_trace_nesting ; chem_trace_nesting := false ;
+
+vardef chem_start_component = enddef ;
+vardef chem_stop_component = enddef ;
-def chem_pb =
-% draw boundingbox currentpicture withpen pencircle scaled 1mm withcolor chem_axis_color ;
-% draw origin withpen pencircle scaled 2mm withcolor chem_axis_color ;
+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 ;
-def chem_pe =
-% draw boundingbox currentpicture withpen pencircle scaled .5mm withcolor red ;
-% draw origin withpen pencircle scaled 1mm withcolor red ;
- currentpicture := currentpicture shifted - chem_shift ;
-% draw origin withpen pencircle scaled .5mm withcolor green ;
- chem_shift := origin ;
+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 p) =
- if chem_doing_pb :
+ if (unknown chem_doing_pb) or (not chem_doing_pb) :
+ p
+ else :
chem_doing_pb := false ;
-% save pp ; pair pp ; pp := point 1 of ((origin -- p) enlonged chem_picture_offset) ;
-% currentpicture := currentpicture shifted - pp ;
-% chem_shift := chem_shift - center pp ;
currentpicture := currentpicture shifted - p ;
- chem_shift := chem_shift - p ;
+ chem_origin := chem_origin - p ;
origin % nullpicture
- else :
- p
fi
enddef ;
-% f_rom, t_o, r_ule, c_olor
-vardef chem_b (expr n, f, t, r, c) =
- chem_draw (n, chem_b_path[n], f, t, r, c) ;
-enddef ;
-vardef chem_sb (expr n, f, t, r, c) =
- chem_draw (n, chem_sb_path[n], f, t, r, c) ;
+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_s (expr n, f, t, r, c) =
- chem_draw (n, chem_s_path[n], f, t, r, c) ;
-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] ;
-vardef chem_ss (expr n, f, t, r, c) =
- chem_draw (n, chem_ss_path[n], f, t, r, c) ;
+ if chem_stack_n>1 : % Save the bottom of the stack.
+ chem_stack_n := chem_stack_n - 1 ;
+ fi
+ fi ;
enddef ;
-vardef chem_mid (expr n, r, c) =
- chem_draw_fixed (n, chem_midt_path[n], r, c) ;
- chem_draw_fixed (n, chem_midb_path[n], r, c) ;
-enddef ;
+% chem_adj and chem_sub are to be followed by chem_set(n) which does all the work...
-vardef chem_mids (expr n, r, c) =
- chem_draw_fixed (n, chem_midst_path[n], r, c) ;
- chem_draw_fixed (n, chem_midsb_path[n], r, c) ;
+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_mss (expr n, f, t, r, c) =
- chem_draw (n, chem_mss_path[n], f, t, r, c) ;
+vardef chem_lsub (suffix $) (expr d, s) = % LSUB
+ chem_sub.lft($,d,s) ;
enddef ;
-vardef chem_pss (expr n, f, t, r, c) =
- chem_draw (n, chem_pss_path[n], f, t, r, c) ;
+vardef chem_rsub (suffix $) (expr d, s) = % RSUB
+ chem_sub.rt ($,d,s) ;
enddef ;
-vardef chem_msb (expr n, f, t, r, c) =
- chem_draw (n, chem_msb_path[n], f, t, r, c) ;
+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 ;
-vardef chem_psb (expr n, f, t, r, c) =
- chem_draw (n, chem_psb_path[n], f, t, r, c) ;
+def chem_transformed (suffix $) = % not vardef!
+ if not chem_front.$ :
+ if chem_mirror<>origin : reflectedabout(origin,chem_mirror) fi
+ rotated chem_rotation
+ fi
enddef ;
-vardef chem_eb (expr n, f, t, r, c) =
- chem_draw (n, chem_eb_path[n], f, t, r, c) ;
+def chem_check (suffix $) =
+ if (chem_adjacent<>0) or (chem_substituent<> 0) or
+ (chem_substituent.lft<>0) or (chem_substituent.rt<>0) :
+ chem_set($) ; % if not explicitly called...
+ fi
enddef ;
-vardef chem_db (expr n, f, t, r, c) =
- chem_draw (n, chem_dbl_path [n], f, t, r, c) ;
- chem_draw (n, chem_dbr_path [n], f, t, r, c) ;
-enddef ;
+vardef chem_set (suffix $) =
+ forsuffixes P = scantokens chem_previous :
-vardef chem_er (expr n, f, t, r, c) =
- chem_draw (n, chem_rl_path[n], f, t, r, c) ;
- chem_draw (n, chem_rr_path[n], f, t, r, c) ;
-enddef ;
+ % This is a fairly complicated optimization and ajustement. It took some
+ % thinking to get right, so beware!
-vardef chem_dr (expr n, f, t, r, c) =
- chem_draw (n, chem_srl_path[n], f, t, r, c) ;
- chem_draw (n, chem_srr_path[n], f, t, r, c) ;
-enddef ;
+ if (chem_adjacent<>0) and chem_star.P and chem_star.$ :
+ % nop
+ chem_adjacent := 0 ;
+ elseif (chem_adjacent<>0) and (chem_front.P or chem_front.$) :
+ % not allowed for FRONT
+ chem_adjacent := 0 ;
+ elseif chem_adjacent<>0 :
+ chem_substituent := 0 ;
+ chem_substituent.lft := 0 ;
+ chem_substituent.rt := 0 ;
+ % move to the bond midpoint of the first structure
+ save p ; pair p[] ;
+ p0 := center (
+ if chem_star.P :
+ origin -- point (chem_adjacent-1)
+ else :
+ subpath (chem_adjacent-1,chem_adjacent)
+ fi
+ of chem_b_path.P
+ ) chem_transformed(P) ;
+ % find the closest opposite bond of the second structure
+ p1 := p0 rotated if chem_star.P : 90 else : 180 fi ;
+ save r ; r := abs(p1) ;
+ save j ;
+ % only consider even indices (cardinal points) for ONE
+ for i=0 step if chem_star.$ : 2 else : 1 fi until (length chem_b_path.$) :
+ p2 := (
+ (
+ unitvector
+ center (
+ if chem_star.$ :
+ origin -- point i
+ else :
+ subpath (i,i+1)
+ fi
+ of chem_b_path.$)
+ )
+ scaled r
+ ) chem_transformed($) ;
+ if i=0 :
+ p3 := p2 ;
+ j := 0 ;
+ elseif (abs(p1 shifted -p2)) < (abs(p1 shifted -p3)) :
+ p3 := p2 ;
+ j := i ;
+ fi
+ endfor
+ if chem_star.$ :
+ p4 := p0 shifted -((point (chem_adjacent-1) of chem_b_path.P) chem_transformed(P)) ;
+ fi
+ % adjust the bond angles
+ chem_rotation := (chem_rotation + angle(p1)-angle(p3)) mod 360 ;
+ if not chem_star.$ :
+ p4 :=
+ if chem_star.P : (point j else : center(subpath (j,j+1) fi of chem_b_path.$)
+ chem_transformed($) ;
+ fi
+ if not chem_star.P :
+ p4 := p4 shifted -p0 ;
+ fi
+ currentpicture := currentpicture shifted p4 ;
+ chem_origin := chem_origin + p4 ;
+ chem_adjacent := 0 ;
+ fi ;
-vardef chem_ad (expr n, f, t, r, c) =
- chem_draw_arrow(n, chem_ad_path[n], f, t, r, c) ;
+ % 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) :
+ save p ; pair p[] ;
+ % move origin to radical endpoint of the first structure
+ if chem_substituent.lft > 0 :
+ p0 := 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 :
+ p0 := point chem_substituent.rt-1 of chem_r_path.rt.P ;
+ chem_substituent := chem_substituent.rt ;
+ chem_substituent.rt := 0 ;
+ elseif not chem_front.P :
+ p0 := point chem_substituent-1 of chem_r_path.P ;
+ else :
+ p0 := point chem_substituent-1 of chem_r_path.lft.P ;
+ fi
+ p1 := p0 if not chem_star.P : shifted -(point chem_substituent-1 of chem_b_path.P) fi ;
+ p0 := p0 chem_transformed(P) ;
+ p1 := p1 chem_transformed(P) ;
+ currentpicture := currentpicture shifted -p0 ;
+ chem_origin := chem_origin - p0 ;
+ if not (chem_star.P and chem_star.$) :
+ % find the closest node
+ p1 := p1 rotated 180 ;
+ save r ; r := abs(p1) ;
+ save j ;
+ % only consider even indices (cardinal points) for ONE
+ for i=0 step if chem_star.$ : 2 else : 1 fi until (length chem_b_path.$) :
+ p2 := (unitvector(point i of chem_b_path.$) scaled r) chem_transformed($) ;
+ if i=0 :
+ p3 := p2 ;
+ j := 0 ;
+ elseif (abs(p1 shifted -p2)) < (abs(p1 shifted -p3)) :
+ p3 := p2 ;
+ j := i ;
+ fi
+ endfor
+ if not chem_front.$ :
+ chem_rotation := (chem_rotation + angle(p1)-angle(p3)) mod 360 ;
+ fi ;
+ p4 := (point j of chem_b_path.$) chem_transformed($) ;
+ if not chem_star.$ :
+ currentpicture := currentpicture shifted p4 ;
+ chem_origin := chem_origin + p4 ;
+ fi
+ fi
+ chem_substituent := 0 ;
+ fi ;
+ endfor
+ chem_previous := str $ ;
enddef ;
-vardef chem_au (expr n, f, t, r, c) =
- chem_draw_arrow(n, chem_au_path[n], f, t, r, c)
+% line (f_rom, t_o, r_ule, c_olor)
+
+vardef chem_b (suffix $) (expr f, t, r, c) = % B
+ if chem_star.$ :
+ chem_r($,f,t,r,c) ;
+ else :
+ chem_check($) ;
+ draw (subpath (f-1,t) of chem_b_path.$) chem_transformed($)
+ withpen pencircle scaled r withcolor c ;
+ fi
enddef ;
-vardef chem_r (expr n, f, t, r, c) =
- if n < 0 :
- chem_draw_vertical (n, chem_r_path[n], f, t, r, c) ;
+vardef chem_sb@# (suffix $) (expr f, t, r, c) = % SB
+ if chem_star.$ :
+ chem_sr@#($,f,t,r,c) ;
else :
- chem_draw (n, chem_r_path[n], f, t, r, c) ;
- fi ;
+ chem_check($) ;
+ for i=f upto t :
+ draw (subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path.$)
+ chem_transformed($) withpen pencircle scaled r withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_rd (expr n, f, t, r, c) =
- chem_dashed_normal (n, chem_r_path[n], f, t, r, c)
+% Would it be better (faster?) to pre-calculate these and many other path fragments
+% and store them in arrays (with startup overhead), as Hans did before,
+% or continue to calculate them on the fly?
+
+vardef chem_r_fragment@# (suffix $) (expr i) =
+ if chem_front.$ and (length(str @#)=0) : % note that length=3, not 2...
+ (point i-1 of chem_r_path.rt.$ -- point i-1 of chem_b_path.$ -- point i-1 of chem_r_path.lft.$)
+ else :
+ (if chem_star.$ : origin else : point i-1 of chem_b_path.$ fi -- point i-1 of chem_r_path@#.$)
+ fi % no ;
+enddef ;
+
+vardef chem_r (suffix $) (expr f, t, r, c) = % R
+ chem_check($) ;
+ save nm ; boolean nm ; nm := ((substring (0,6) of (str $))="newman") ;
+ save im, l ; numeric im, l ; l := length chem_b_path.$ ;
+ for i=f upto t :
+ im := if i<0 : ((i+1) mod l) + 6 else : ((i-1) mod l) + 1 fi ;
+ draw (if (nm and (im>3)) : subpath (.5,1) of fi chem_r_fragment($,i))
+ chem_transformed($) withpen pencircle scaled r withcolor c ;
+ endfor
+enddef ;
+
+vardef chem_er (suffix $) (expr f, t, r, c) = % ER
+ chem_check($) ;
+ if not chem_front.$ :
+ for i=f upto t :
+ save p ; path p ;
+ p := chem_r_fragment($,i) chem_transformed($) ;
+ draw p paralleled chem_dbl_offset withpen pencircle scaled r withcolor c ;
+ draw p paralleled -chem_dbl_offset withpen pencircle scaled r withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_mrd (expr n, f, t, r, c) =
- chem_dashed_normal (n, chem_mr_path[n], f, t, r, c)
+vardef chem_lr (suffix $) (expr f, t, r, c) = % LR
+ chem_check($) ;
+ if not chem_star.$ :
+ for i=f upto t :
+ draw chem_r_fragment.lft($,i) chem_transformed($) withpen pencircle scaled r withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_prd (expr n, f, t, r, c) =
- chem_dashed_normal (n, chem_pr_path[n], f, t, r, c)
+vardef chem_rr (suffix $) (expr f, t, r, c) = % RR
+ chem_check($) ;
+ if not chem_star.$ :
+ for i=f upto t :
+ draw chem_r_fragment.rt($,i) chem_transformed($) withpen pencircle scaled r withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_br (expr n, f, t, r, c) =
- chem_fill (n, chem_br_path[n], f, t, r, c )
+vardef chem_eb (suffix $) (expr f, t, r, c) = % EB
+ chem_check($) ;
+ if not chem_star.$ :
+ for i=f upto t :
+ draw
+ (subpath (chem_sb_pair shifted (i-1,i-1)) of chem_b_path.$ paralleled -2chem_dbl_offset)
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_rb (expr n, f, t, r, c) =
- chem_fill (n, chem_rb_path[n], f, t, r, c)
+vardef chem_ad (suffix $) (expr f, t, r, c) = % AD
+ chem_check($) ;
+ if not chem_star.$ :
+ for i=f upto t :
+ drawarrow
+ (subpath (chem_sb_pair shifted (i-1,i-1)) of chem_b_path.$ paralleled 2chem_dbl_offset)
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_mrb (expr n, f, t, r, c) =
- chem_fill (n, chem_mrb_path[n], f, t, r, c)
+vardef chem_au (suffix $) (expr f, t, r, c) = % AU
+ chem_check($) ;
+ if not chem_star.$ :
+ for i=f upto t :
+ drawarrow
+ reverse(subpath (chem_sb_pair shifted (i-1,i-1)) of chem_b_path.$ paralleled 2chem_dbl_offset)
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_prb (expr n, f, t, r, c) =
- chem_fill (n, chem_prb_path[n], f, t, r, c)
+vardef chem_es (suffix $) (expr f, t, r, c) = % ES
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ draw
+ point i-1 of chem_r_path.$ scaled (xpart chem_sb_pair)
+ withpen pencircle scaled (chem_dot_factor*r)
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_mr (expr n, f, t, r, c) =
- if n < 0 :
- chem_draw_vertical(n, chem_mr_path[n], f, t, r, c)
- else :
- chem_draw (n, chem_mr_path[n], f, t, r, c)
+vardef chem_ed (suffix $) (expr f, t, r, c) = % ED
+ chem_check($) ;
+ for i=f upto t :
+ if chem_star.$ :
+ save p ; path p ; p := subpath chem_sb_pair of chem_r_fragment($,i) ;
+ draw
+ point 0 of (p paralleled -chem_dbl_offset)
+ withpen pencircle scaled (chem_dot_factor*r)
+ withcolor c ;
+ draw
+ point 0 of (p paralleled chem_dbl_offset)
+ withpen pencircle scaled (chem_dot_factor*r)
+ withcolor c ;
+ else :
+ draw
+ (subpath (chem_sb_pair shifted (i-1,i-1)) of chem_b_path.$ paralleled -2chem_dbl_offset)
+ chem_transformed($)
+ dashed evenly
+ withpen pencircle scaled r
+ withcolor c ;
+ fi
+ endfor
+enddef ;
+
+vardef chem_ep (suffix $) (expr f, t, r, c) = % EP
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ save p ; path p ;
+ p := subpath chem_sb_pair of chem_r_fragment($,i) ;
+ draw
+ (point 0 of (p paralleled -chem_dbl_offset) -- point 0 of (p paralleled chem_dbl_offset))
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
fi
enddef ;
-vardef chem_pr (expr n, f, t, r, c) =
- if n < 0 :
- chem_draw_vertical(n, chem_pr_path[n], f, t, r, c)
- else :
- chem_draw (n, chem_pr_path[n], f, t, r, c)
+vardef chem_et (suffix $) (expr f, t, r, c) = % ET
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ save p ; path p ;
+ p := subpath chem_sb_pair of chem_r_fragment($,i) ;
+ draw
+ point 0 of (p paralleled -2chem_dbl_offset)
+ withpen pencircle scaled (chem_dot_factor*r)
+ withcolor c ;
+ draw
+ point 0 of p
+ withpen pencircle scaled (chem_dot_factor*r)
+ withcolor c ;
+ draw
+ point 0 of (p paralleled 2chem_dbl_offset)
+ withpen pencircle scaled (chem_dot_factor*r)
+ withcolor c ;
+ endfor
fi
enddef ;
-vardef chem_sr (expr n, f, t, r, c) =
- chem_draw (n, chem_sr_path[n], f, t, r, c)
+vardef chem_db@# (suffix $) (expr f, t, r, c) = % DB
+ if chem_star.$ :
+ chem_dr@#($,f,t,r,c) ;
+ else :
+ chem_check($) ;
+ if not chem_front.$ :
+ for i=f upto t :
+ save p ; path p ;
+ p := (subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path.$) chem_transformed($) ;
+ draw
+ p paralleled -chem_dbl_offset
+ withpen pencircle scaled r
+ withcolor c ;
+ draw
+ p paralleled chem_dbl_offset
+ withpen pencircle scaled r
+ withcolor c ;
+ % todo : this should be cut-off where it overlaps an neighboring standard bond.
+ endfor
+ fi
+ fi
enddef ;
-vardef chem_msr (expr n, f, t, r, c) =
- chem_draw (n, chem_msr_path[n], f, t, r, c)
+vardef chem_tb@# (suffix $) (expr f, t, r, c) = % TB
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ save p ; path p ;
+ p := (subpath chem_sb_pair@# of chem_r_fragment($,i)) chem_transformed($) ;
+ draw
+ p
+ paralleled -2chem_dbl_offset
+ withpen pencircle scaled r
+ withcolor c ;
+ draw
+ p
+ withpen pencircle scaled r
+ withcolor c ;
+ draw
+ p
+ paralleled 2chem_dbl_offset
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_psr (expr n, f, t, r, c) =
- chem_draw (n, chem_psr_path[n], f, t, r, c)
+vardef chem_sr@# (suffix $) (expr f, t, r, c) = % SR
+ chem_check($) ;
+ save nm ; boolean nm ;
+ nm := ((substring (0,6) of (str $))="newman") ;
+ save im, l ; numeric im, l ;
+ l := length chem_b_path.$ ;
+ for i=f upto t :
+ if chem_front.$ : % length=3...
+ draw
+ (subpath chem_sb_pair@# of (subpath (1,0) of chem_r_fragment($,i)))
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ draw
+ (subpath chem_sb_pair@# of (subpath (1,2) of chem_r_fragment($,i)))
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ else :
+ im := if i<0 : ((i+1) mod l) + 6 else : ((i-1) mod l) + 1 fi ;
+ draw
+ (subpath if (nm and (im>3)) : (.5,ypart chem_sb_pair@#) else : chem_sb_pair@# fi of chem_r_fragment($,i))
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ fi
+ endfor
+enddef ;
+
+vardef chem_sd@# (suffix $) (expr f, t, r, c) = % SD
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ draw
+ (subpath chem_sb_pair@# of chem_r_fragment($,i)) chem_transformed($)
+ dashed evenly
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_c (expr n, f, t, r, c) =
- chem_draw (n, chem_c_path[n], f, f, r, c)
+vardef chem_rd@# (suffix $) (expr f, t, r, c) = % RD
+ chem_check($) ;
+ for i=f upto t :
+ if chem_front.$ :
+ draw
+ (subpath chem_sb_pair@# of (subpath (1,0) of chem_r_fragment($,i)))
+ chem_transformed($)
+ dashed evenly
+ withpen pencircle scaled r
+ withcolor c ;
+ draw
+ (subpath chem_sb_pair@# of (subpath (1,2) of chem_r_fragment($,i)))
+ chem_transformed($)
+ dashed evenly
+ withpen pencircle scaled r
+ withcolor c ;
+ else :
+ draw
+ (subpath chem_sb_pair@# of chem_r_fragment($,i)) chem_transformed($)
+ dashed evenly
+ withpen pencircle scaled r
+ withcolor c ;
+ fi :
+ endfor
+enddef ;
+
+vardef chem_rh@# (suffix $) (expr f, t, r, c) = % RH
+ chem_check($) ;
+ for i=f upto t :
+ if chem_front.$ :
+ draw
+ (subpath chem_sb_pair@# of (subpath (1,0) of chem_r_fragment($,i)))
+ chem_transformed($)
+ dashed withdots scaled ((.5chem_b_length/5bp)/3)
+ withpen pencircle scaled r
+ withcolor c ;
+ draw
+ (subpath chem_sb_pair@# of (subpath (1,2) of chem_r_fragment($,i)))
+ chem_transformed($)
+ dashed withdots scaled ((.5chem_b_length/5bp)/3)
+ withpen pencircle scaled r
+ withcolor c ;
+ else :
+ draw
+ (subpath chem_sb_pair@# of chem_r_fragment($,i)) chem_transformed($)
+ dashed withdots scaled ((.5chem_b_length/5bp)/3)
+ withpen pencircle scaled (chem_dot_factor*r)
+ withcolor c ;
+ fi
+ endfor
enddef ;
-vardef chem_cc (expr n, f, t, r, c) =
- chem_draw (n, chem_cc_path[n], f, f, r, c)
+vardef chem_hb@# (suffix $) (expr f, t, r, c) = if chem_star.$ : chem_rh@#($,f,t,r,c) fi enddef ; % HB
+
+vardef chem_dr@# (suffix $) (expr f, t, r, c) = % DR
+ chem_check($) ;
+ if not chem_front.$ :
+ for i=f upto t :
+ save p ; path p ;
+ p := (subpath chem_sb_pair@# of chem_r_fragment($,i)) chem_transformed($) ;
+ draw p paralleled chem_dbl_offset withpen pencircle scaled r withcolor c ;
+ draw p paralleled -chem_dbl_offset withpen pencircle scaled r withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_cd (expr n, f, t, r, c) =
- chem_dashed_connected (n, chem_c_path[n], f, f, r, c)
+vardef chem_bb (suffix $) (expr f, t, r, c) = % BB
+ if chem_star.$ :
+ chem_rb($,f,t,r,c) ;
+ elseif chem_front.$ :
+ chem_check($) ;
+ draw
+ (subpath (f-1,t) of chem_b_path.$)
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ save l, fm, tm, nb ; numeric l, fm, tm, nb ;
+ l := length chem_b_path.$ ;
+ nb := if (str $)="chair" : 4 else : 3 fi ; % number of bold bonds
+ fm := if f<0 :((f+1) mod l) + l else : ((f-1) mod l) + 1 fi ;
+ tm := if t<0 :((t+1) mod l) + l else : ((t-1) mod l) + 1 fi ;
+ if tm<fm :
+ save tmp ; numeric tmp ;
+ tmp := tm ;
+ tm := fm ;
+ fm := tmp ;
+ fi
+ if fm<nb :
+ if fm=1 :
+ fill
+ point fm-1 of chem_b_path.$ --
+ point fm of chem_b_path.$ shifted (0,-.5chem_dbl_offset) --
+ point fm of chem_b_path.$ shifted (0, .5chem_dbl_offset) -- cycle
+ withpen pencircle scaled r
+ withcolor c ;
+ fi
+ if (fm<=nb-1) and (tm>1) :
+ save p ; path p;
+ p := subpath (if fm>2 : fm-1 else : 1 fi,if tm<nb : tm else : nb-1 fi) of chem_b_path.$ ;
+ fill p paralleled -.5chem_dbl_offset --
+ reverse(p) paralleled -.5chem_dbl_offset -- cycle
+ withpen pencircle scaled r
+ withcolor c ;
+ fi
+ if tm>=nb :
+ fill
+ point nb of chem_b_path.$ --
+ point nb-1 of chem_b_path.$ shifted (0,-.5chem_dbl_offset) --
+ point nb-1 of chem_b_path.$ shifted (0, .5chem_dbl_offset) -- cycle
+ withpen pencircle scaled r
+ withcolor c ;
+ fi
+ fi
+ fi
enddef ;
-vardef chem_ccd (expr n, f, t, r, c) =
- chem_dashed_normal (n, chem_cc_path[n], f, f, r, c)
+vardef chem_lrb (suffix $) (expr f, t, r, c) = % LRB
+ chem_rb.lft($,f,t,r,c) ;
enddef ;
-vardef chem_rn (expr n, i, t) =
- chem_rt (n,i,t) ;
+vardef chem_rrb (suffix $) (expr f, t, r, c) = % RRB
+ chem_rb.rt ($,f,t,r,c) ;
enddef ;
-vardef chem_rtn (expr n, i, t) =
- chem_rtt(n,i,t) ;
+vardef chem_rb@# (suffix $) (expr f, t, r, c) = % RB
+ chem_check($) ;
+ if not chem_front.$ :
+ for i=f upto t :
+ save p ; path p[] ;
+ p0 := subpath chem_sb_pair of chem_r_fragment@#($,i) ;
+ p1 := point 0 of p0 --
+ point 1 of p0 rotatedaround(point 0 of p0, -chem_bb_angle) --
+ point 1 of p0 rotatedaround(point 0 of p0, chem_bb_angle) --
+ cycle ;
+ fill
+ p1
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_rbn (expr n, i, t) =
- chem_rbt(n,i,t) ;
+vardef chem_lsr@# (suffix $) (expr f, t, r, c) = % LSR
+ chem_check($) ;
+ if not chem_star.$ :
+ for i=f upto t :
+ draw
+ (subpath chem_sb_pair@# of chem_r_fragment.lft($,i))
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_tb (expr n, f, t, r, c) = % one
- chem_draw (n, chem_tbl_path [n], f, t, r, c) ;
- chem_draw (n, chem_sb_path [n], f, t, r, c) ;
- chem_draw (n, chem_tbr_path [n], f, t, r, c) ;
+vardef chem_rsr@# (suffix $) (expr f, t, r, c) = % RSR
+ chem_check($) ;
+ if not chem_star.$ :
+ for i=f upto t :
+ draw
+ (subpath chem_sb_pair@# of chem_r_fragment.rt($,i))
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_ep (expr n, f, t, r, c) = % one
- chem_draw (n, (subpath (.25,.75) of chem_e_path[n]), f, t, r, c) ;
+vardef chem_lrd@# (suffix $) (expr f, t, r, c) = % LRD
+ chem_check($) ;
+ if not chem_star.$ :
+ for i=f upto t :
+ draw
+ (subpath chem_sb_pair@# of chem_r_fragment.lft($,i))
+ chem_transformed($)
+ dashed evenly
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_es (expr n, f, t, r, c) = % one
- chem_draw_dot (n, center chem_e_path[n], f, t, r, c) ;
+vardef chem_rrd@# (suffix $) (expr f, t, r, c) = % RRD
+ chem_check($) ;
+ if not chem_star.$ :
+ for i=f upto t :
+ draw
+ (subpath chem_sb_pair@# of chem_r_fragment.rt($,i))
+ chem_transformed($)
+ dashed evenly
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_ed (expr n, f, t, r, c) = % one
- chem_draw_dot (n, point .25 of chem_e_path[n], f, t, r, c) ;
- chem_draw_dot (n, point .75 of chem_e_path[n], f, t, r, c) ;
+vardef chem_s (suffix $) (expr f, t, r, c) = % S
+ chem_check($) ;
+ if not (chem_star.$ or chem_front.$) :
+ draw
+ (point f-2 of chem_b_path.$ -- point t of chem_b_path.$)
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ fi
enddef ;
-vardef chem_et (expr n, f, t, r, c) = % one
- chem_draw_dot (n, point 0 of chem_e_path[n], f, t, r, c) ;
- chem_draw_dot (n, center chem_e_path[n], f, t, r, c) ;
- chem_draw_dot (n, point 1 of chem_e_path[n], f, t, r, c) ;
+vardef chem_ss@# (suffix $) (expr f, t, r, c) = % SS
+ chem_check($) ;
+ if not (chem_star.$ or chem_front.$) :
+ draw (subpath chem_sb_pair@# of (point f-2 of chem_b_path.$ -- point t of chem_b_path.$))
+ chem_transformed($) withpen pencircle scaled r withcolor c ;
+ fi
enddef ;
-vardef chem_sd (expr n, f, t, r, c) = % one
- chem_draw (n, chem_ddt_path[n], f, t, r, c) ;
- chem_draw (n, chem_ddb_path[n], f, t, r, c) ;
+vardef chem_mid (suffix $) (expr f, t, r, c) = % MID
+ chem_check($) ;
+ if not (chem_star.$ or chem_front.$) :
+ for i=f upto t :
+ draw
+ (origin -- point i-1 of chem_b_path.$)
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_rdd (expr n, f, t, r, c) = % one
- chem_draw (n, chem_ldt_path[n], f, t, r, c) ;
- chem_draw (n, chem_ldb_path[n], f, t, r, c) ;
- chem_draw (n, chem_sb_path [n], f, t, r, c) ;
+vardef chem_mids@# (suffix $) (expr f, t, r, c) = % MIDS
+ chem_check($) ;
+ if not (chem_star.$ or chem_front.$) :
+ for i=f upto t :
+ draw
+ (subpath chem_sb_pair@# of (origin -- point i-1 of chem_b_path.$))
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_ldd (expr n, f, t, r, c) = % one
- chem_draw (n, chem_sb_path [n], f, t, r, c) ;
- chem_draw (n, chem_rdt_path[n], f, t, r, c) ;
- chem_draw (n, chem_rdb_path[n], f, t, r, c) ;
+vardef chem_cd (suffix $) (expr r, c) = % CD
+ chem_c.d($,r,c) ;
enddef ;
-vardef chem_hb (expr n, f, t, r, c) = % one
- chem_draw_dot (n, point 0 of chem_sb_path[n], f, t, r, c) ;
- chem_draw_dot (n, center chem_sb_path[n], f, t, r, c) ;
- chem_draw_dot (n, point 1 of chem_sb_path[n], f, t, r, c) ;
+vardef chem_c@# (suffix $) (expr r, c) = % C
+ chem_check($) ;
+ draw
+ chem_c_path.$
+ if (str @#)="d" : dashed evenly fi
+ withpen pencircle scaled r
+ withcolor c ;
enddef ;
-vardef chem_bb (expr n, f, t, r, c) = % one and front
- if n < 0 :
- if ((f = 1) and (t = -n)) : % ignore all but "BB"
- chem_fill (n, chem_bb_path[n], 1, 1, r, c) ;
- fi
- else :
- chem_fill (n, chem_bb_path[n], f, t, r, c) ;
- fi ;
+vardef chem_ccd (suffix $) (expr f, t, r, c) = % CCD
+ chem_cc.d($,f,t,r,c) ;
enddef ;
-vardef chem_oe (expr n, f, t, r, c) = % one
- chem_draw (n, chem_oe_path[n], f, t, r, c) ;
+vardef chem_cc@# (suffix $) (expr f, t, r, c) = % CC
+ chem_check($) ;
+ save l; numeric l[] ;
+ l0 = ypart((origin--center(subpath (f-2,f-1) of chem_b_path.$)) intersectiontimes chem_c_path.$) ;
+ l1 = ypart((origin--center(subpath (t-1,t) of chem_b_path.$)) intersectiontimes chem_c_path.$) ;
+ if l1>l0 :
+ l0 := l0 + length chem_c_path.$ ;
+ fi
+ draw
+ (subpath (l1,l0) of chem_c_path.$)
+ chem_transformed($)
+ if (str @#)="d" : dashed evenly fi
+ withpen pencircle scaled r
+ withcolor c ;
+enddef ;
+
+vardef chem_ld@# (suffix $) (expr f, t, r, c) = % LD
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ save p ; path p ;
+ p := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
+ draw
+ p
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ draw
+ (p paralleled 2chem_dbl_offset)
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_bd (expr n, f, t, r, c) = % one
- for i=0 upto 5 :
- chem_draw (n, subpath (2i,2i+1) of chem_bd_path[n], f, t, r, c) ;
- endfor ;
+vardef chem_rd@# (suffix $) (expr f, t, r, c) = % RD
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ save p ; path p ; p := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
+ draw p chem_transformed($) withpen pencircle scaled r withcolor c ;
+ draw (p paralleled -2chem_dbl_offset) chem_transformed($)
+ withpen pencircle scaled r withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_bw (expr n, f, t, r, c) = % one
- chem_draw (n, chem_bw_path[n], f, t, r, c) ;
+vardef chem_ldd@# (suffix $) (expr f, t, r, c) = % LDD
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ save p ; path p ;
+ p := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
+ draw
+ p
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ draw
+ (p paralleled 2chem_dbl_offset)
+ chem_transformed($)
+ dashed evenly
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_z_zero@#(text t) =
- chem_text@#(t, chem_do(origin)) ;
+vardef chem_rdd@# (suffix $) (expr f, t, r, c) = % RDD
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ save p ; path p ;
+ p := subpath chem_sb_pair@# of chem_r_fragment($,i) ;
+ draw
+ p
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ draw
+ (p paralleled -2chem_dbl_offset)
+ chem_transformed($)
+ dashed evenly
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_cz_zero@#(text t) =
- chem_text@#(t, chem_do(origin)) ;
+vardef chem_oe (suffix $) (expr f, t, r, c) = % OE
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ save p ; path p[] ;
+ p0 := subpath chem_sb_pair of chem_r_fragment($,i) ;
+ p1 := p0 paralleled -.5chem_dbl_offset ;
+ p2 := p0 paralleled .5chem_dbl_offset ;
+ draw
+ (point 0 of p0 --
+ .2[point 0 of p0, point infinity of p0]..
+ .3[point 0 of p1, point infinity of p1]..
+ .4[point 0 of p0, point infinity of p0]..
+ .5[point 0 of p2, point infinity of p2]..
+ .6[point 0 of p0, point infinity of p0]..
+ .7[point 0 of p1, point infinity of p1]..
+ .8[point 0 of p0, point infinity of p0]--
+ point infinity of p0)
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_z@#(expr n, p) (text t) =
- if p = 0 :
- chem_text@#(t, chem_do(origin)) ;
- else :
- chem_text@#(t, chem_do(chem_b_zero[n] rotated chem_ang(n,p))) ;
- fi ;
+vardef chem_bw (suffix $) (expr f, t, r, c) = % BW
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ save p ; path p[] ; p0 := subpath chem_sb_pair of chem_r_fragment($,i) ;
+ p1 := p0 paralleled -.5chem_dbl_offset ;
+ p2 := p0 paralleled .5chem_dbl_offset ;
+ draw
+ (point 0 of p0..
+ .1[point 0 of p1, point infinity of p1]..
+ .2[point 0 of p0, point infinity of p0]..
+ .3[point 0 of p2, point infinity of p2]..
+ .4[point 0 of p0, point infinity of p0]..
+ .5[point 0 of p1, point infinity of p1]..
+ .6[point 0 of p0, point infinity of p0]..
+ .7[point 0 of p2, point infinity of p2]..
+ .8[point 0 of p0, point infinity of p0]..
+ .9[point 0 of p1, point infinity of p1]..
+ point infinity of p0)
+ chem_transformed($)
+ withpen pencircle scaled r
+ withcolor c ;
+ endfor
+ fi
enddef ;
-vardef chem_cz@#(expr n, p) (text t) =
- if p = 0 :
- chem_text@#(t, chem_do(origin)) ;
- elseif n = 1 :
- chem_c_text(t, chem_do(chem_crz_zero[n] rotated chem_ang(n,p))) ;
- else :
- chem_text@#(t, chem_do(chem_b_zero[n] rotated chem_ang(n,p))) ;
- fi ;
+vardef chem_bd (suffix $) (expr f, t, r, c) = % BD
+ chem_check($) ;
+ if chem_star.$ :
+ for i=f upto t :
+ save p ; path p[] ;
+ p0 := subpath chem_sb_pair of chem_r_fragment($,i) ;
+ if chem_bd_wedge :
+ p1 := p0 rotated -chem_bb_angle ;
+ p2 := p0 rotated chem_bb_angle ;
+ else :
+ p1 := p0 paralleled -.5chem_dbl_offset ;
+ p2 := p0 paralleled .5chem_dbl_offset ;
+ fi
+ for j=0 upto 3 :
+ draw
+ (point (j/3) of p1 -- point (j/3) of p2)
+ chem_transformed($)
+ withpen pencircle scaled 2r
+ withcolor c ;
+ endfor
+ endfor
+ fi
enddef ;
-vardef chem_midz@#(expr n, p) (text t) =
- chem_text@#(t, chem_do(chem_mid_zero[n] rotated chem_ang(n,p))) ;
+% text, number
+
+vardef chem_z@#(suffix $) (expr p) (text t) = % Z
+ chem_check($) ;
+ 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 $) (expr p) (text t) = % CZ ? (same as above)
+ chem_check($) ;
+ draw chem_text@#(t,
+ chem_do (
+ if p=0 :
+ origin
+ else :
+ (point p-1 of chem_b_path.$) chem_transformed($)
+ fi
+ )
+ ) ;
+enddef ;
+
+vardef chem_midz@#(suffix $) (expr p) (text t) = % MIDZ
+ chem_check($) ;
+ if not (chem_star.$ or chem_front.$) :
+ draw chem_text@#(t,
+ chem_do (
+ (xpart chem_sb_pair, 0) scaled (xpart point 0 of chem_b_path.$)
+ )
+ ) ;
+ fi
enddef ;
string mfun_auto_align[] ;
+
mfun_auto_align[0] := "rt" ;
mfun_auto_align[1] := "urt" ;
mfun_auto_align[2] := "top" ;
@@ -457,8 +1409,8 @@ mfun_auto_align[6] := "bot" ;
mfun_auto_align[7] := "lrt" ;
mfun_auto_align[8] := "rt" ;
-def autoalign(expr n) =
- scantokens mfun_auto_align[round((n mod 360)/45)]
+def autoalign(expr d) =
+ scantokens mfun_auto_align[round((d mod 360)/45)]
enddef ;
% draw textext.autoalign(60) ("\strut oeps 1") ;
@@ -467,400 +1419,260 @@ enddef ;
% draw textext.autoalign(360)("\strut oeps 4") ;
-vardef chem_rz@#(expr n, p) (text t) =
- if n < 0 :
- % quite special
- chem_text@#(t, chem_do(chem_r_zero[n] shifted (chem_b_zero[n] rotated chem_ang(n,p)))) ;
- else :
- if (length(str @#)>0) and (str @# = "auto") :
- chem_text.autoalign(chem_ang(n,p-.5)) (t, chem_do(chem_r_zero[n] rotated chem_ang(n,p))) ;
- else :
- chem_text@#(t, chem_do(chem_r_zero[n] rotated chem_ang(n,p))) ;
- fi
- fi ;
+vardef chem_rz@#(suffix $) (expr p) (text t) = % RZ
+ chem_check($) ;
+ if not chem_front.$ :
+ draw
+ if (length(str @#)>0) and (str @# = "auto") :
+ chem_text.autoalign(angle((point p-1 of chem_r_path.$) chem_transformed($)))
+ else :
+ chem_text@#
+ fi
+ (t, chem_do((point p-1 of chem_r_path.$) chem_transformed($))) ;
+ fi
enddef ;
-vardef chem_crz@#(expr n, p) (text tx) =
- chem_text(tx, chem_do(chem_crz_zero[n] rotated chem_ang(n,p))) ;
+vardef chem_lrz@#(suffix $) (expr p) (text t) = % LRZ
+ chem_check($) ;
+ if not chem_star.$ :
+ draw
+ if (length(str @#)>0) and (str @# = "auto") :
+ chem_text.autoalign(angle((point p-1 of chem_r_path.lft.$) chem_transformed($)))
+ else :
+ chem_text@#
+ fi
+ (t, chem_do((point p-1 of chem_r_path.lft.$) chem_transformed($))) ;
+ fi
enddef ;
-vardef chem_mrz@#(expr n, p) (text t) =
- if n < 0 :
- % quite special
- chem_text@#(t, chem_do(chem_mr_zero[n] shifted (chem_b_zero[n] rotated chem_ang(n,p)))) ;
- else :
- chem_text@#(t, chem_do(chem_mr_zero[n] rotated chem_ang(n,p))) ;
- fi ;
+vardef chem_rrz@#(suffix $) (expr p) (text t) = % RRZ
+ chem_check($) ;
+ if not chem_star.$ :
+ draw
+ if (length(str @#)>0) and (str @# = "auto") :
+ chem_text.autoalign(angle((point p-1 of chem_r_path.rt.$) chem_transformed($)))
+ else :
+ chem_text@#
+ fi
+ (t, chem_do((point p-1 of chem_r_path.rt.$) chem_transformed($))) ;
+ fi
enddef ;
-vardef chem_prz@#(expr n, p) (text t) =
- if n < 0 :
- % quite special
- chem_text@#(t, chem_do(chem_pr_zero[n] shifted (chem_b_zero[n] rotated chem_ang(n,p)))) ;
- else :
- chem_text@#(t, chem_do(chem_pr_zero[n] rotated chem_ang(n,p))) ;
- fi ;
+vardef chem_zn@#(suffix $) (expr p) (text t) = % ZN
+ chem_zt@#($,p,t) ;
+enddef ;
+
+vardef chem_zt@#(suffix $) (expr p) (text t) = % ZT
+ chem_check($) ;
+ draw chem_text@#(t,chem_do ((point p-1 of chem_b_path.$) chem_transformed($) scaled chem_text_min)) ;
enddef ;
-vardef chem_rt@#(expr n, p) (text t) =
- chem_text@#(t, chem_do(chem_rt_zero[n] rotated chem_ang(n,p))) ;
+vardef chem_zln@#(suffix $) (expr p) (text t) = % ZLN
+ chem_zlt@#($,p,t) ;
enddef ;
-vardef chem_rtt@#(expr n, p) (text t) =
- chem_text@#(t, chem_do(chem_rtt_zero[n] rotated chem_ang(n,p))) ;
+vardef chem_zlt@#(suffix $) (expr p) (text t) = % ZLT
+ chem_check($) ;
+ draw chem_text@#(t, chem_do((point p-1.5 of chem_b_path.$) chem_transformed($)scaled chem_text_min)) ;
enddef ;
-vardef chem_rbt@#(expr n, p) (text t) =
- chem_text@#(t, chem_do(chem_rbt_zero[n] rotated chem_ang(n,p))) ;
+vardef chem_zrn@#(suffix $) (expr p) (text t) = % ZRN
+ chem_zrt@#($,p,t) ;
enddef ;
-vardef chem_zt@#(expr n, p) (text t) =
- chem_text@#(t, chem_do(chem_n_zero[n] rotated chem_ang(n,p))) ;
+vardef chem_zrt@#(suffix $) (expr p) (text t) = % ZRT
+ chem_check($) ;
+ draw chem_text@#(t, chem_do((point p-0.5 of chem_b_path.$) chem_transformed($) scaled chem_text_min)) ;
enddef ;
-vardef chem_zn@#(expr n, p) (text t) =
- chem_zt@#(n, p, t) ;
+vardef chem_crz@#(suffix $) (expr p) (text t) = % CRZ ????
+ chem_check($) ;
+ 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_zbt@#(expr n, p) (text t) =
- chem_text@#(t, chem_do(chem_zbt_zero[n] rotated chem_ang(n,p))) ;
+vardef chem_rn@#(suffix $) (expr i, t) = % RN
+ chem_rt@#($,i,t) ;
enddef ;
-vardef chem_zbn@#(expr n, p) (text t) =
- chem_zbt@#(n, p, t) ;
+vardef chem_rt@#(suffix $) (expr p) (text t) = % RT
+ chem_check($) ;
+ draw chem_text@#(t, chem_do((center chem_r_fragment($,p)) chem_transformed($))) ;
enddef ;
-vardef chem_ztt@#(expr n, p) (text t) =
- chem_text@#(t, chem_do(chem_ztt_zero[n] rotated chem_ang(n,p))) ;
+vardef chem_lrn@#(suffix $) (expr i, t) = chem_lrt@#($,i,t) ; enddef ; % LRN
+vardef chem_lrt@#(suffix $) (expr p) (text t) = % LRT
+ chem_check($) ;
+ draw chem_text@#(t, chem_do((center chem_r_fragment.lft($,p)) chem_transformed($))) ;
enddef ;
-vardef chem_ztn@#(expr n, p) (text t) =
- chem_ztt@#(n, p, t) ;
+vardef chem_rrn (suffix $) (expr i, t) = % RRN
+ chem_rrt($,i,t) ;
enddef ;
-vardef chem_symbol(expr t) =
- draw textext(t) ;
+vardef chem_rrt@#(suffix $) (expr p) (text t) = % RRT
+ chem_check($) ;
+ 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_text@#(expr txt, z) = % adapted copy of thelabel@
save p ; picture p ;
p := textext(txt) ;
p := p
- if (mfun_labtype@# >= 10) : shifted (0,ypart center p) fi
+ if (mfun_labtype@# >= 10) :
+ shifted (0,ypart center p)
+ fi
shifted (z + chem_text_offset*mfun_laboff@# - (mfun_labxf@#*lrcorner p + mfun_labyf@#*ulcorner p + (1-mfun_labxf@#-mfun_labyf@#)*llcorner p)) ;
if chem_text_trace :
draw z withpen pencircle scaled 2pt withcolor red ;
draw boundingbox p withpen pencircle scaled 1pt withcolor red ;
fi ;
- draw p
+ p
enddef ;
-vardef chem_c_text(expr txt, z) = % adapted copy of thelabel@
- save p ; picture p ; p := textext(txt) ;
- save b ; path b ; b := (boundingbox p) shifted z ;
- save a ; pair a ; a := (origin--z) intersection_point b ;
- if intersection_found :
- draw p shifted (z enlonged arclength(a -- center b)) ;
- else :
- draw p shifted z ;
- fi
-% draw b withcolor green ;
-% draw a withcolor red ;
-enddef ;
+% transform
-vardef chem_ang (expr n, d) =
- ((1 - d)*chem_angle[n] + if (n<0): -90 else: chem_rotation fi) % no ;
-enddef ;
+% rotations and reflections
-vardef chem_rot (expr n, d) =
- if (d <> 0) :
- chem_rotation := chem_rotation + 180/(if (d=1): 8 else: abs(d) fi) ;
+vardef chem_rot (suffix $) (expr d, s) = % ROT
+ chem_check($) ;
+ if not chem_front.$ :
+ if d=0 :
+ chem_rotation := 0
+ else :
+ save a, off ; numeric a, off ;
+ if (substring (0,6) of (str $))="newman" :
+ off := 3 ;
+ else :
+ off := 0 ;
+ fi
+ a := .5(angle(point d+off of chem_b_path.$) - angle(point d+off-1 of chem_b_path.$)) ;
+ chem_rotation := (chem_rotation + s*a) mod 360 ;
+ fi
fi
enddef ;
-vardef chem_adj (expr n, d) =
- chem_adjacent := d ;
+vardef chem_mir (suffix $) (expr d, s) = % MIR
+ chem_check($) ;
+ if not chem_front.$ :
+ if d=0 : % inversion
+ if chem_mirror=origin :
+ chem_rotation := (chem_rotation + 180) mod 360 ;
+ else :
+ chem_mirror := chem_mirror rotated 90 ;
+ fi
+ else :
+ save p ; pair p ;
+ p := (point d-1 of chem_b_path.$) scaled s ; % not chem_transformed
+ if chem_mirror=origin :
+ chem_mirror := p ;
+ else :
+ save a ; numeric a ;
+ a := angle(p)-angle(chem_mirror) ;
+ if (a>0) and (a> 180) :
+ a := 360 - a ;
+ elseif (a<0) and (a<-180) :
+ a := -360 - a ;
+ fi
+ chem_rotation := (chem_rotation + 2a) mod 360 ;
+ chem_mirror := origin ;
+ fi
+ fi
+ fi
enddef ;
-vardef chem_sub (expr n, d) =
- chem_substituent := d ;
-enddef ;
+% translations
-vardef chem_dir (expr n, d) =
- if n = 1 :
- chem_direction_p := (origin - 2*center(chem_b_path[n] rotated chem_ang(n,d))/cosd(chem_angle[n])) ;
- currentpicture := currentpicture shifted chem_direction_p ;
- chem_shift := chem_shift + chem_direction_p ;
- fi ;
+vardef chem_dir (suffix $) (expr d, s) = % DIR (same as MOV(d-1)MOV(d+1))
+ chem_check($) ;
+ if not chem_front.$ :
+ if d=0 :
+ currentpicture := currentpicture shifted - chem_origin ;
+ chem_origin := origin ;
+ else :
+ save p ; pair p ;
+ p := (((point d-2 of chem_b_path.$) shifted (point d of chem_b_path.$)) scaled s) chem_transformed($) ;
+ currentpicture := currentpicture shifted -p ;
+ chem_origin := chem_origin - p ;
+ fi
+ fi
enddef ;
-vardef chem_mov (expr n, d) =
- if d = 0 :
- currentpicture := currentpicture shifted - chem_shift ;
- chem_shift := origin ;
+vardef chem_mov (suffix $) (expr d, s) = % MOV
+ chem_check($) ;
+ if d=0 :
+ currentpicture := currentpicture shifted - chem_origin ;
+ chem_origin := origin ;
else :
- %chem_move_p := (origin - 2*center(chem_b_path[n] rotated chem_ang(n,d+chem_initialmov[n]))) ;
- chem_move_p := -chem_b_zero[n] rotated chem_ang(n,d+chem_initialmov[n]) ;
- currentpicture := currentpicture shifted chem_move_p ;
- chem_shift := chem_shift + chem_move_p ;
- %if (n = 3) or (n = 5) : chem_rot(n, -n) ; fi
+ save p ; pair p ;
+ p := ((point d-1 of chem_b_path.$) scaled s) chem_transformed($) ;
+ currentpicture := currentpicture shifted -p ;
+ chem_origin := chem_origin - p ;
fi ;
enddef ;
-vardef chem_off (expr n, d) =
- pair o ; o := (-chem_setting_offset,0) rotated chem_ang(1,d+chem_initialmov[1]) ;
- currentpicture := currentpicture shifted o ;
- chem_shift := chem_shift + o ;
-enddef ;
+pair chem_mark_pair[] ;
-vardef chem_set (expr n, m) =
- if chem_adjacent > 0 :
- chem_adjacent_d := xpart chem_b_zero[n] + xpart chem_b_zero[m] ;
- if chem_adjacent = 1 : chem_adjacent_p := (-chem_adjacent_d, 0) ;
- elseif chem_adjacent = 2 : chem_adjacent_p := (0, -chem_adjacent_d) ;
- elseif chem_adjacent = 3 : chem_adjacent_p := ( chem_adjacent_d, 0) ;
- elseif chem_adjacent = 4 : chem_adjacent_p := (0, chem_adjacent_d) ;
- else : chem_adjacent_p := origin ;
- fi ;
- currentpicture := currentpicture shifted chem_adjacent_p ;
- chem_shift := chem_shift + chem_adjacent_p ;
- chem_adjacent := 0 ;
- fi ;
- if chem_substituent > 0 :
- if m = 1 :
- chem_substituent_d := xpart chem_crz_zero[n] + chem_substituent_offset ;
- else :
- chem_substituent_d := xpart chem_crz_zero[n] + xpart chem_b_zero[m] ;
- fi ;
- if chem_substituent = 1 : chem_substituent_p := (-chem_substituent_d, 0) ; % - ?
- elseif chem_substituent = 2 : chem_substituent_p := (0, chem_substituent_d) ;
- elseif chem_substituent = 3 : chem_substituent_p := ( chem_substituent_d, 0) ;
- elseif chem_substituent = 4 : chem_substituent_p := (0, -chem_substituent_d) ;
- else : chem_substituent_p := origin ;
- fi ;
- currentpicture := currentpicture shifted chem_substituent_p ;
- chem_shift := chem_shift + chem_substituent_p ;
- chem_substituent := 0 ;
- fi ;
-enddef ;
-
-vardef chem_draw (expr n, path_fragment, from_point, to_point, linewidth, linecolor) =
- for i:=from_point upto to_point:
- draw (path_fragment rotated chem_ang(n,i)) withpen pencircle scaled linewidth withcolor linecolor ;
- endfor ;
-enddef ;
-
-vardef chem_fill (expr n, path_fragment, from_point, to_point, linewidth, linecolor) =
- for i:=from_point upto to_point:
- fill (path_fragment rotated chem_ang(n,i)) withpen pencircle scaled 0 withcolor linecolor ;
- endfor ;
-enddef ;
-
-vardef chem_dashed_normal (expr n, path_fragment, from_point, to_point, linewidth, linecolor) =
- for i:=from_point upto to_point:
- draw (path_fragment rotated chem_ang(n,i)) withpen pencircle scaled linewidth withcolor linecolor dashed evenly ;
- endfor ;
-enddef ;
-
-vardef chem_dashed_connected (expr n, path_fragment, from_point, to_point, linewidth, linecolor) =
- draw for i:=from_point upto to_point:
- (path_fragment rotated chem_ang(n,i)) if i < to_point : -- fi
- endfor withpen pencircle scaled linewidth withcolor linecolor dashed evenly ;
-enddef ;
-
-vardef chem_draw_dot (expr n, path_fragment, from_point, to_point, linewidth, linecolor) =
- for i:=from_point upto to_point:
- draw (path_fragment rotated chem_ang(n,i)) withpen pencircle scaled (chem_dot_factor*linewidth) withcolor linecolor ;
- endfor ;
+vardef chem_mark (suffix $) (expr d, s) = % MARK
+ % scale s is ignored
+ chem_check($) ;
+ if d>0 :
+ chem_mark_pair[d] := chem_origin scaled -1 ;
+ fi
enddef ;
-vardef chem_draw_fixed (expr n, path_fragment, linewidth, linecolor) =
- draw (path_fragment rotated chem_ang(n,1)) withpen pencircle scaled linewidth withcolor linecolor ;
+vardef chem_marked (expr d) =
+ if known chem_mark_pair[d] :
+ chem_mark_pair[d] shifted chem_origin
+ else :
+ origin
+ fi
enddef ;
-vardef chem_draw_arrow (expr n, path_fragment, from_point, to_point, linewidth, linecolor) =
- for i:=from_point upto to_point:
- drawarrow (path_fragment rotated chem_ang(n,i)) withpen pencircle scaled linewidth withcolor linecolor ;
- endfor ;
+vardef chem_draw (suffix $) (expr f, t, r, c) = % DRAW
+ chem_check($) ;
+ draw chem_marked(f) -- chem_marked(t)
+ withpen pencircle scaled r
+ withcolor c ;
enddef ;
-vardef chem_draw_vertical (expr n, path_fragment, from_point, to_point, linewidth, linecolor) =
- % quite special
- for i:=from_point upto to_point:
- draw (path_fragment shifted (chem_b_zero[n] rotated chem_ang(n,i))) withpen pencircle scaled linewidth withcolor linecolor ;
- endfor ;
+vardef chem_dash (suffix $) (expr f, t, r, c) = % DASH
+ chem_check($) ;
+ draw chem_marked(f) -- chem_marked(t)
+ dashed evenly
+ withpen pencircle scaled r
+ withcolor c ;
enddef ;
-picture chem_stack_p[] ;
-pair chem_stack_shift[] ;
-
-vardef chem_save =
- chem_stack_n := chem_stack_n + 1 ;
- chem_stack_p[chem_stack_n] := currentpicture ;
- chem_stack_shift[chem_stack_n] := chem_shift ;
- chem_shift := origin ;
-% chem_adjacent := 0 ;
-% chem_substituent := 0 ;
-% chem_rotation := 0 ;
- currentpicture := nullpicture ;
+vardef chem_arrow (suffix $) (expr f, t, r, c) = % ARROW
+ chem_check($) ;
+ drawarrow chem_marked(f) -- chem_marked(t)
+ withpen pencircle scaled r
+ withcolor c ;
enddef ;
-vardef chem_restore =
- if chem_stack_n > 0 :
- currentpicture := currentpicture shifted - chem_shift ;
- addto chem_stack_p[chem_stack_n] also currentpicture ;
- currentpicture := chem_stack_p[chem_stack_n] ;
- chem_stack_p[chem_stack_n] := nullpicture ;
- chem_shift := chem_stack_shift[chem_stack_n] ;
- chem_stack_n := chem_stack_n - 1 ;
+vardef chem_rm (suffix $) (expr d, s) = % RM
+ chem_check($) ;
+ if (not chem_front.$) and (d<>0) :
+ save p ; pair p ;
+ p := ((point d-1 of chem_r_path.$) scaled s) chem_transformed($) ;
+ currentpicture := currentpicture shifted -p ;
+ chem_origin := chem_origin - p ;
fi ;
enddef ;
-def chem_init_some(expr n) =
- boolean front ; front := n < 0 ;
- chem_angle [n] := 360/abs(n) ;
- chem_initialmov[n] := 0 ;
- chem_width [n] := chem_setting_scale * (chem_base_width/2) / sind(chem_angle[n]/2) ;
- chem_dbl_offset[n] := chem_setting_scale * chem_base_width / 20 ;
- chem_b_path [n] := ((chem_width[n],0) rotated -(chem_angle[n]/2))--
- ((chem_width[n],0) rotated +(chem_angle[n]/2)) ;
- chem_b_zero [n] := point 1 of chem_b_path [n] ;
- chem_n_zero [n] := chem_text_min*chem_b_zero[n] ;
- chem_r_max [n] := chem_radical_max*chem_b_zero[n] ;
- chem_r_path [n] := chem_b_zero[n] -- chem_r_max[n] ;
- chem_mr_path [n] := chem_r_path [n] rotatedaround(chem_b_zero[n], (180-chem_angle[n])/2) ;
- chem_pr_path [n] := chem_r_path [n] rotatedaround(chem_b_zero[n],-(180-chem_angle[n])/2) ;
- chem_r_zero [n] := point 1 of chem_r_path [n] ;
- chem_mr_zero [n] := point 1 of chem_mr_path[n] ;
- chem_pr_zero [n] := point 1 of chem_pr_path[n] ;
- chem_crz_zero [n] := point 1 of (chem_r_path[n] enlonged chem_center_offset) ;
- chem_ztt_zero [n] := chem_text_max*(center chem_b_path[n]) ;
- chem_zbt_zero [n] := chem_text_min*(center chem_b_path[n]) ;
- chem_au_path [n] := chem_b_path[n] paralleled ((1-chem_text_max)*(abs(center chem_b_path[n]))) ;
- chem_ad_path [n] := reverse(chem_au_path[n]) ;
- chem_rt_zero [n] := (((chem_radical_max+chem_radical_min)/2)*chem_width[n],0) rotated (chem_angle[n]/2) ;
- chem_rtt_zero [n] := chem_rt_zero[n] rotated + 10 ;
- chem_rbt_zero [n] := chem_rt_zero[n] rotated - 10 ;
- chem_bx_path [n] := reverse(chem_b_zero[n] -- (chem_b_zero[n] rotated -chem_angle[n])) ; % ? NOT USED...
- chem_sb_path [n] := subpath (0.25,0.75) of chem_b_path[n] ;
- chem_msb_path [n] := subpath (0.00,0.75) of chem_b_path[n] ;
- chem_psb_path [n] := subpath (0.25,1.00) of chem_b_path[n] ;
- chem_dbl_path [n] := chem_sb_path[n] paralleled - chem_dbl_offset[n] ;
- chem_dbr_path [n] := chem_sb_path[n] paralleled + chem_dbl_offset[n] ;
- chem_eb_path [n] := chem_sb_path[n] paralleled +2chem_dbl_offset[n] ;
- chem_c_path [n] := (fullcircle scaled 2)
- scaled (abs(center chem_b_path[n]) - 2chem_dbl_offset[n]) ;
- chem_cc_path [n] := (subpath (0,(length chem_c_path[n])*(1-1/n)) of chem_c_path[n])
- rotated chem_angle[n] ;
- chem_s_path [n] := point 0 of chem_b_path[n] -- point 0 of (chem_b_path[n] rotated (2chem_angle[n])) ;
- chem_ss_path [n] := subpath (0.25,0.75) of (chem_s_path[n]) ;
- chem_pss_path [n] := subpath (0.00,0.75) of (chem_s_path[n]) ;
- chem_mss_path [n] := subpath (0.25,1.00) of (chem_s_path[n]) ;
- chem_mid_zero [n] := origin shifted (-.25chem_width[n],0) ;
- chem_midt_path[n] := chem_mid_zero[n] -- chem_b_zero[n] rotated (+chem_angle[n]*floor(n/4)) ;
- chem_midb_path[n] := chem_mid_zero[n] -- chem_b_zero[n] rotated (-chem_angle[n]*ceiling(n/4)) ;
- chem_midst_path [n] := subpath (0.25,1.00) of chem_midt_path [n] ;
- chem_midsb_path [n] := subpath (0.25,1.00) of chem_midb_path [n] ;
- chem_sr_path [n] := chem_radical_min*chem_b_zero[n] -- chem_r_max[n] ;
- chem_rl_path [n] := chem_r_path[n] paralleled +chem_dbl_offset[n] ;
- chem_rr_path [n] := chem_r_path[n] paralleled -chem_dbl_offset[n] ;
- chem_srl_path [n] := chem_sr_path[n] paralleled +chem_dbl_offset[n] ;
- chem_srr_path [n] := chem_sr_path[n] paralleled -chem_dbl_offset[n] ;
- chem_br_path [n] := point 1 of chem_sb_path[n] --
- point 0 of chem_sb_path[n] rotatedaround(point 1 of chem_sb_path[n], -4) --
- point 0 of chem_sb_path[n] rotatedaround(point 1 of chem_sb_path[n], 4) -- cycle ;
- chem_rb_path [n] := chem_b_zero[n] -- chem_r_max[n] rotated -2 -- chem_r_max[n] -- chem_r_max[n] rotated 2 -- cycle ;
- chem_mrb_path [n] := chem_rb_path[n] rotatedaround(chem_b_zero[n],+(180-chem_angle[n])/2) ;
- chem_prb_path [n] := chem_rb_path[n] rotatedaround(chem_b_zero[n],-(180-chem_angle[n])/2) ;
- chem_msr_path [n] := chem_sr_path[n] rotatedaround(chem_b_zero[n],+(180-chem_angle[n])/2) ;
- chem_psr_path [n] := chem_sr_path[n] rotatedaround(chem_b_zero[n],-(180-chem_angle[n])/2) ;
-
- if (front) :
- chem_bb_path [n] := chem_b_path[n] rotated -chem_angle[n] --
- chem_b_path[n] --
- chem_b_path[n] rotated +chem_angle[n] --
- (reverse(chem_b_path[n])) % shortened (.5chem_dbl_offset[n])))
- paralleled chem_dbl_offset[n] --
- cycle ;
- chem_mr_path [n] := origin -- origin shifted (0,-.25chem_base_width) ;
- chem_pr_path [n] := origin -- origin shifted (0,+.25chem_base_width) ;
- chem_mr_zero [n] := point 1 of chem_mr_path[n] ;
- chem_pr_zero [n] := point 1 of chem_pr_path[n] ;
- chem_r_path [n] := chem_mr_zero[n] -- chem_pr_zero[n] ;
- fi
-enddef ;
-
-def chem_init_three = chem_init_some(3) ; enddef ;
-def chem_init_four = chem_init_some(4) ; enddef ;
-def chem_init_five = chem_init_some(5) ; enddef ;
-def chem_init_six = chem_init_some(6) ; enddef ;
-def chem_init_eight = chem_init_some(8) ; enddef ;
-def chem_init_five_front = chem_init_some(-5) ; enddef ;
-def chem_init_six_front = chem_init_some(-6) ; enddef ;
-
-% bb R -R R Z -RZ +RZ
-
-vardef chem_init_one =
- chem_angle [1] := 360/8 ;
- chem_initialmov[1] := 0 ;
- chem_width [1] := chem_setting_scale * chem_base_width ;
- chem_dbl_offset[1] := chem_width[1] / 20 ;
- chem_b_path [1] := origin -- (chem_width[1],0) ;
- chem_b_zero [1] := point 1 of chem_b_path[1] ;
- chem_r_max [1] := chem_radical_max*chem_b_zero[1] ;
- chem_r_path [1] := (center chem_b_path[1]) -- (chem_radical_min*chem_b_zero[1]) ;
- chem_r_zero [1] := point 1 of chem_r_path[1] ;
- chem_crz_zero [1] := chem_r_zero[1] enlonged chem_center_offset ; % ???
- chem_e_path [1] := ((1,-.5) -- (1,+.5)) scaled (.25chem_width[1]) ;
- chem_sb_path [1] := subpath (0.25,0.75) of chem_b_path[1] ;
- chem_msb_path [1] := subpath (0, 0.75) of chem_b_path[1] ;
- chem_psb_path [1] := subpath (0.25,1) of chem_b_path[1] ;
- chem_ddt_path [1] := subpath (0, 0.4) of chem_sb_path[1] ;
- chem_ddb_path [1] := subpath (0.6, 1) of chem_sb_path[1] ;
- chem_dbl_path [1] := chem_sb_path[1] paralleled -1chem_dbl_offset[1] ;
- chem_dbr_path [1] := chem_sb_path[1] paralleled +1chem_dbl_offset[1] ;
- chem_tbl_path [1] := chem_sb_path[1] paralleled -2chem_dbl_offset[1] ;
- chem_tbr_path [1] := chem_sb_path[1] paralleled +2chem_dbl_offset[1] ;
- chem_ldt_path [1] := chem_ddt_path[1] paralleled -2chem_dbl_offset[1] ;
- chem_ldb_path [1] := chem_ddb_path[1] paralleled -2chem_dbl_offset[1] ;
- chem_rdt_path [1] := chem_ddt_path[1] paralleled +2chem_dbl_offset[1] ;
- chem_rdb_path [1] := chem_ddb_path[1] paralleled +2chem_dbl_offset[1] ;
- chem_n_zero [1] := center chem_b_path[1] ;
- chem_ztt_zero [1] := chem_n_zero[1] rotated +.5chem_angle[1] ;
- chem_zbt_zero [1] := chem_n_zero[1] rotated -.5chem_angle[1] ;
- save pr ; pair pr[] ;
- pr0 := point 0 of chem_sb_path[1] ;
- pr1 := point 1 of chem_sb_path[1] ;
- chem_bb_path [1] := pr0 -- (pr1 rotatedaround(pr0,-chem_bb_angle)) --
- (pr1 rotatedaround(pr0,+chem_bb_angle)) -- cycle ;
- chem_oe_path [1] := ((-20,0)--(10,0){up}..(20,10)..(30,0)..(40,-10)..(50.0,0)..(60,10)..(70,0)..(80,-10)..{up}(90,0)--(120,0))
- xsized (abs(pr1-pr0)) shifted pr0 ;
- save p ; pair p[] ;
- p0 := pr1 rotatedaround(pr0, -chem_bd_angle) ;
- p1 := pr1 rotatedaround(pr0, +chem_bd_angle) ;
- p2 := p0 shifted -pr1 ;
- p3 := p1 shifted -pr1 ;
- chem_bd_path [1] :=
- p0 -- p1 for i=chem_bd_n downto 0 :
- -- p2 shifted (i/chem_bd_n)[pr1,pr0]
- -- p3 shifted (i/chem_bd_n)[pr1,pr0]
- endfor ;
- chem_bw_path [1] :=
- for i=0 upto chem_bw_n - 1 :
- ((i) /chem_bw_n)[pr0,pr1] .. ((i+.25)/chem_bw_n)[pr0,pr1] shifted +p2 ..
- ((i+.50)/chem_bw_n)[pr0,pr1] .. ((i+.75)/chem_bw_n)[pr0,pr1] shifted -p2 ..
- endfor pr1 ;
-enddef ;
-
-def chem_init_all =
- chem_init_one ;
- chem_init_three ;
- chem_init_four ;
- chem_init_five ;
- chem_init_six ;
- chem_init_eight ;
- chem_init_five_front ;
- chem_init_six_front ;
+vardef chem_off (suffix $) (expr d, s) = % OFF
+ chem_check($) ;
+ if d=0 :
+ currentpicture := currentpicture shifted - chem_origin ;
+ chem_origin := origin ;
+ else :
+ save p ; pair p ;
+ p := (unitvector(point d-1 of chem_b_path.one)) scaled chem_setting_offset*s ;
+ currentpicture := currentpicture shifted -p ;
+ chem_origin := chem_origin - p ;
+ fi ;
enddef ;
-
-chem_init_all ;
diff --git a/scripts/context/lua/mtx-fonts.lua b/scripts/context/lua/mtx-fonts.lua
index 31ee18ce9..0f4e441ec 100644
--- a/scripts/context/lua/mtx-fonts.lua
+++ b/scripts/context/lua/mtx-fonts.lua
@@ -19,7 +19,7 @@ local helpinfo = [[
--pattern=str filter files using pattern
--filter=list key-value pairs
---all show all found instances
+--all show all found instances (combined with other flags)
--info give more details
--track=list enable trackers
--statistics some info about the database
@@ -38,7 +38,9 @@ mtxrun --script font --list --spec --filter="fontname=somename"
mtxrun --script font --list --spec --filter="familyname=somename,weight=bold,style=italic,width=condensed"
mtxrun --script font --list --spec --filter="familyname=crap*,weight=bold,style=italic"
+mtxrun --script font --list --all
mtxrun --script font --list --file somename
+mtxrun --script font --list --file --all somename
mtxrun --script font --list --file --pattern=*somename*
]]
diff --git a/tex/context/base/chem-str.lua b/tex/context/base/chem-str.lua
index 7fc27222d..0008616ad 100644
--- a/tex/context/base/chem-str.lua
+++ b/tex/context/base/chem-str.lua
@@ -9,24 +9,33 @@ if not modules then modules = { } end modules ['chem-str'] = {
-- The original \PPCHTEX\ code was written in pure \TEX\, although later we made
-- the move from \PICTEX\ to \METAPOST\. The current implementation is a mix between
-- \TEX\, \LUA\ and \METAPOST. Although the first objective is to get a compatible
--- but better implementation, later versions might provide more,
-
--- We can push snippets into an mp instance.
+-- but better implementation, later versions might provide more.
+--
+-- Well, the later version has arrived as Alan took it upon him to make the code
+-- deviate even further from the original implementation. The original (early \MKII)
+-- variant operated within the boundaries of \PICTEX\ and as it supported MetaPost as
+-- alternative output. As a consequence it still used a stepwise graphic construction
+-- approach. As we used \TEX\ for parsing, the syntax was more rigid than it is now.
+-- This new variant uses a more mathematical and metapostisch approach. In the process
+-- more rendering variants have been added and alignment has been automated. As a result
+-- the current user interface is slightly different from the old one but hopefully users
+-- will like the added value.
local trace_structure = false trackers.register("chemistry.structure", function(v) trace_structure = v end)
+local trace_metapost = false trackers.register("chemistry.metapost", function(v) trace_metapost = v end)
local trace_textstack = false trackers.register("chemistry.textstack", function(v) trace_textstack = v end)
local report_chemistry = logs.reporter("chemistry")
local format, gmatch, match, lower, gsub = string.format, string.gmatch, string.match, string.lower, string.gsub
local concat, insert, remove = table.concat, table.insert, table.remove
-local processor_tostring = typesetters.processors.tostring
-local lpegmatch = lpeg.match
+local processor_tostring = typesetters and typesetters.processors.tostring
local settings_to_array = utilities.parsers.settings_to_array
+local lpegmatch = lpeg.match
local P, R, S, C, Cs, Ct, Cc = lpeg.P, lpeg.R, lpeg.S, lpeg.C, lpeg.Cs, lpeg.Ct, lpeg.Cc
-local variables = interfaces.variables
+local variables = interfaces and interfaces.variables
local context = context
chemistry = chemistry or { }
@@ -36,125 +45,161 @@ chemistry.instance = "metafun" -- "ppchtex"
chemistry.format = "metafun"
chemistry.structures = 0
-local remapper = {
- ["+"] = "p",
- ["-"] = "m",
-}
-
local common_keys = {
- b = "line", eb = "line", db = "line", er = "line", dr = "line", br = "line",
- sb = "line", msb = "line", psb = "line",
- r = "line", pr = "line", mr = "line",
- au = "line", ad = "line",
- rb = "line", mrb = "line", prb = "line",
- rd = "line", mrd = "line", prd = "line",
- sr = "line", msr = "line", psr = "line",
- c = "line", cc = "line", cd = "line", ccd = "line",
- rn = "number", rtn = "number", rbn = "number",
- s = "line", ss = "line", pss = "line", mss = "line",
- mid = "fixed", mids = "fixed", midz = "text",
- z = "text", rz = "text", mrz = "text", prz = "text", crz = "text",
- rt = "text", rtt = "text", rbt = "text", zt = "text", zn = "number",
- zbt = "text", zbn = "number", ztt = "text", ztn = "number",
- mov = "transform", rot = "transform", adj = "transform", sub = "transform",
- off = "transform",
+ b = "line",
+ r = "line",
+ sb = "line",
+ sr = "line",
+ rd = "line",
+ rh = "line",
+ cc = "line",
+ ccd = "line",
+ draw = "line",
+ dash = "line",
+ arrow = "line",
+ c = "fixed",
+ cd = "fixed",
+ z = "text",
+ zt = "text",
+ zn = "number",
+ mov = "transform",
+ mark = "transform",
+ off = "transform",
+ adj = "transform",
}
local front_keys = {
- b = "line", bb= "line",
- sb = "line", msb = "line", psb = "line",
- r = "line", pr = "line", mr = "line",
- z = "text", mrz = "text", prz = "text",
- zt = "text", zn = "number",
+ bb = "line",
+ rr = "line",
+ lr = "line",
+ lsr = "line",
+ rsr = "line",
+ lrz = "text",
+ rrz = "text",
+ -- rz = "text", -- no
+ lsub = "transform",
+ rsub = "transform",
}
local one_keys = {
- b = "line", msb = "line", psb = "line",
- sb = "line", db = "line", tb = "line",
- ep = "line", es = "line", ed = "line", et = "line",
- sd = "line", ldd = "line", rdd = "line",
- hb = "line", bb = "line", oe = "line", bd = "line", bw = "line",
- z = "text", cz = "text", zt = "text", zn = "number",
- zbt = "text", zbn = "number", ztt = "text", ztn = "number",
- mov = "transform", sub = "transform", dir = "transform", off = "transform",
+ db = "line",
+ tb = "line",
+ bb = "line",
+ rb = "line",
+ dr = "line",
+ hb = "line",
+ bd = "line",
+ bw = "line",
+ oe = "line",
+ sd = "line",
+ ld = "line",
+ rd = "line",
+ ldd = "line",
+ rdd = "line",
+ ep = "line",
+ es = "line",
+ ed = "line",
+ et = "line",
+ zlt = "text",
+ zln = "number",
+ zrt = "text",
+ zrn = "number",
+ rz = "text",
+ cz = "text",
+ rot = "transform",
+ dir = "transform",
+ rm = "transform",
+ mir = "transform",
+ sub = "transform",
}
-local front_align = {
- mrz = { { "b","b","b","b","b","b" } },
- prz = { { "t","t","t","t","t","t" } },
+local ring_keys = {
+ db = "line",
+ br = "line",
+ lr = "line",
+ rr = "line",
+ lsr = "line",
+ rsr = "line",
+ lrd = "line",
+ rrd = "line",
+ rb = "line",
+ lrb = "line",
+ rrb = "line",
+ dr = "line",
+ eb = "line",
+ er = "line",
+ ed = "line",
+ au = "line",
+ ad = "line",
+ s = "line",
+ ss = "line",
+ mid = "line",
+ mids = "line",
+ midz = "text",
+ zlt = "text",
+ zln = "number",
+ zrt = "text",
+ zrn = "number",
+ rz = "text",
+ lrz = "text",
+ rrz = "text",
+ crz = "text",
+ rt = "text",
+ lrt = "text",
+ rrt = "text",
+ rn = "number",
+ lrn = "number",
+ rrn = "number",
+ rot = "transform",
+ mir = "transform",
+ adj = "transform",
+ sub = "transform",
+ lsub = "transform",
+ rsub = "transform",
+ rm = "transform",
}
+-- table.setmetatableindex(front_keys,common_keys)
+-- table.setmetatableindex(one_keys,common_keys)
+-- table.setmetatableindex(ring_keys,common_keys)
+
+-- or (faster but not needed here):
+
+front_keys = table.merged(front_keys,common_keys)
+one_keys = table.merged(one_keys,common_keys)
+ring_keys = table.merged(ring_keys,common_keys)
+
local syntax = {
- one = {
- n = 1, max = 8, keys = one_keys,
- align = {
- -- z = { { "r", "r_b", "b", "l_b", "l", "l_t", "t", "r_t" } },
- -- z = { { "r", "r", "b", "l", "l", "l", "t", "r" } },
- }
- },
- three = {
- n = 3, max = 3, keys = common_keys,
- align = {
- mrz = { { "r","b","l" }, { "b","l","t" }, { "l","t","r" }, { "t","r","b" } },
- rz = { { "auto","auto","auto" }, { "auto","auto","auto" }, { "auto","auto","auto" }, { "auto","auto","auto" } },
- -- rz = { { "r_t","r_b","l" }, { "r_b","l_b","t" }, { "l_b","l_t","r" }, { "l_t","r_t","b" } },
- prz = { { "r","l","t" }, { "b","t","r" }, { "l","r","b" }, { "t","b","l" } },
- }
- },
- four = {
- n = 4, max = 4, keys = common_keys,
- align = {
- mrz = { { "t","r","b","l" }, { "r","b","l","t" }, { "b","l","t","r" }, { "l","t","r","b" } },
- rz = { { "auto","auto","auto","auto" }, { "auto","auto","auto","auto" }, { "auto","auto","auto","auto" }, { "auto","auto","auto","auto" } },
- -- rz = { { "r_t","r_b","l_b","l_t" }, { "r_b","l_b","l_t","r_t" }, { "l_b","l_t","r_t","r_b" }, { "l_t","r_t","r_b","l_b" } },
- prz = { { "r","b","l","t" }, { "b","l","t","r" }, { "l","t","r","b" }, { "t","r","b","l" } },
- }
- },
- five = {
- n = 5, max = 5, keys = common_keys,
- align = {
- mrz = { { "t","r","b","b","l" }, { "r","b","l","l","t" }, { "b","l","t","r","r" }, { "l","t","r","r","b" } },
- rz = { { "auto","auto","auto","auto","auto" }, { "auto","auto","auto","auto","auto" }, { "auto","auto","auto","auto","auto" }, { "auto","auto","auto","auto","auto" } },
- -- rz = { { "r","r","b","l","t" }, { "b","b","l","t","r" }, { "l","l","t","r","b" }, { "t","t","r","b","l" } },
- prz = { { "r","b","l","t","t" }, { "b","l","t","r","r" }, { "l","t","r","b","b" }, { "t","r","b","l","l" } },
- }
- },
- six = {
- n = 6, max = 6, keys = common_keys,
- align = {
- mrz = { { "t","t","r","b","b","l" }, { "r","b","b","l","t","t" }, { "b","b","l","t","t","r" }, { "l","t","t","r","b","b" } },
- rz = { { "auto","auto","auto","auto","auto","auto" }, { "auto","auto","auto","auto","auto","auto" }, { "auto","auto","auto","auto","auto","auto" }, { "auto","auto","auto","auto","auto","auto" } },
- -- rz = { { "r","r","b","l","l","t" }, { "b","b","l","t","t","r" }, { "l","l","t","r","r","b" }, { "t","t","r","b","b","l" } },
- prz = { { "r","b","l","l","t","r" }, { "b","l","t","t","r","b" }, { "l","t","r","r","b","l" }, { "t","r","b","b","l","t" } },
- }
- },
- eight = {
- n = 8, max = 8, keys = common_keys,
- align = { -- todo
- mrz = { { "t","r","r","b","b","l","l","t" }, { "r","b","b","l","l","t","t","r" }, { "b","l","l","t","t","r","r","b" }, { "l","t","t","r","r","b","b","l" } },
- rz = { { "auto","auto","auto","auto","auto","auto","auto","auto" }, { "auto","auto","auto","auto","auto","auto","auto","auto" }, { "auto","auto","auto","auto","auto","auto","auto","auto" }, { "auto","auto","auto","auto","auto","auto","auto","auto" } },
- -- rz = { { "r","r","b","b","l","l","t","t" }, { "b","b","l","l","t","t","r","r" }, { "l","l","t","t","r","r","b","b" }, { "t","t","r","r","b","b","l","l" } },
- prz = { { "r","b","b","l","l","t","t","r" }, { "b","l","l","t","t","r","r","b" }, { "l","t","t","r","r","b","b","l" }, { "t","r","r","b","b","l","l","t" } },
- }
- },
- five_front = {
- n = -5, max = 5, keys = front_keys, align = front_align,
- },
- six_front = {
- n = -6, max = 6, keys = front_keys, align = front_align,
- },
- pb = { direct = 'chem_pb ;' },
- pe = { direct = 'chem_pe ;' },
- save = { direct = 'chem_save ;' },
- restore = { direct = 'chem_restore ;' },
- space = { direct = 'chem_symbol("\\chemicalsymbol[space]") ;' },
- plus = { direct = 'chem_symbol("\\chemicalsymbol[plus]") ;' },
- minus = { direct = 'chem_symbol("\\chemicalsymbol[minus]") ;' },
- gives = { direct = 'chem_symbol("\\chemicalsymbol[gives]{%s}{%s}") ;', arguments = 2 },
- equilibrium = { direct = 'chem_symbol("\\chemicalsymbol[equilibrium]{%s}{%s}") ;', arguments = 2 },
- mesomeric = { direct = 'chem_symbol("\\chemicalsymbol[mesomeric]{%s}{%s}") ;', arguments = 2 },
- opencomplex = { direct = 'chem_symbol("\\chemicalsymbol[opencomplex]") ;' },
- closecomplex = { direct = 'chem_symbol("\\chemicalsymbol[closecomplex]") ;' },
+ carbon = { max = 4, keys = one_keys, },
+ alkyl = { max = 4, keys = one_keys, },
+ newmanstagger = { max = 6, keys = one_keys, },
+ newmaneclipsed = { max = 6, keys = one_keys, },
+ one = { max = 8, keys = one_keys, },
+ three = { max = 3, keys = ring_keys, },
+ four = { max = 4, keys = ring_keys, },
+ five = { max = 5, keys = ring_keys, },
+ six = { max = 6, keys = ring_keys, },
+ seven = { max = 7, keys = ring_keys, },
+ eight = { max = 8, keys = ring_keys, },
+ fivefront = { max = 5, keys = front_keys, },
+ sixfront = { max = 6, keys = front_keys, },
+ chair = { max = 6, keys = front_keys, },
+ boat = { max = 6, keys = front_keys, },
+ pb = { direct = 'chem_pb ;' },
+ pe = { direct = 'chem_pe ;' },
+ save = { direct = 'chem_save ;' },
+ restore = { direct = 'chem_restore ;' },
+ chem = { direct = 'chem_symbol("\\chemicaltext{%s}") ;', arguments = 1 },
+ space = { direct = 'chem_symbol("\\chemicalsymbol[space]") ;' },
+ plus = { direct = 'chem_symbol("\\chemicalsymbol[plus]") ;' },
+ minus = { direct = 'chem_symbol("\\chemicalsymbol[minus]") ;' },
+ gives = { direct = 'chem_symbol("\\chemicalsymbol[gives]{%s}{%s}") ;', arguments = 2 },
+ equilibrium = { direct = 'chem_symbol("\\chemicalsymbol[equilibrium]{%s}{%s}") ;', arguments = 2 },
+ mesomeric = { direct = 'chem_symbol("\\chemicalsymbol[mesomeric]{%s}{%s}") ;', arguments = 2 },
+ opencomplex = { direct = 'chem_symbol("\\chemicalsymbol[opencomplex]") ;' },
+ closecomplex = { direct = 'chem_symbol("\\chemicalsymbol[closecomplex]") ;' },
+ reset = { direct = 'chem_reset ;' },
+ mp = { direct = '%s', arguments = 1 }, -- backdoor MP code - dangerous!
}
local definitions = { }
@@ -166,14 +211,17 @@ end
function chemistry.define(name,spec,text)
name = lower(name)
local dn = definitions[name]
- if not dn then dn = { } definitions[name] = dn end
+ if not dn then
+ dn = { }
+ definitions[name] = dn
+ end
dn[#dn+1] = {
spec = settings_to_array(lower(spec)),
text = settings_to_array(text),
}
end
-local metacode, variant, keys, bonds, max, txt, textsize, rot, pstack
+local metacode, variant, keys, max, txt, pstack, sstack
local molecule = chemistry.molecule -- or use lpegmatch(chemistry.moleculeparser,...)
local function fetch(txt)
@@ -193,25 +241,31 @@ local function fetch(txt)
return txt, t
end
-local digit = R("09")/tonumber
+local remapper = {
+ ["+"] = "p",
+ ["-"] = "m",
+}
+
+local dchrs = R("09")
+local sign = S("+-")
+local digit = dchrs / tonumber
+local amount = (sign^-1 * (dchrs^0 * P('.'))^-1 * dchrs^1) / tonumber
+local single = digit
+local range = digit * P("..") * digit
+local set = Ct(digit^2)
local colon = P(":")
local equal = P("=")
local other = 1 - digit - colon - equal
-local remapped = S("+-") / remapper
-local operation = Cs((remapped^0 * other)^1)
-local amount = digit
-local single = digit
+local remapped = sign / remapper
+local operation = Cs(other^1)
local special = (colon * C(other^1)) + Cc("")
-local range = digit * P("..") * digit
-local set = Ct(digit^2)
local text = (equal * C(P(1)^0)) + Cc(false)
local pattern =
(amount + Cc(1)) *
+ (remapped + Cc("")) *
Cs(operation/lower) *
Cs(special/lower) * (
--- operation *
--- special * (
range * Cc(false) * text +
Cc(false) * Cc(false) * set * text +
single * Cc(false) * Cc(false) * text +
@@ -225,6 +279,19 @@ local pattern =
-- print(lpegmatch(pattern,"RZ1..3=x")) -- 1 RZ 1 3 false x
-- print(lpegmatch(pattern,"RZ13=x")) -- 1 RZ false false table x
+local t_initialize = 'if unknown context_chem : input mp-chem.mpiv ; fi ;'
+local t_start_structure = 'chem_start_structure(%s,%s,%s,%s,%s,%s,%s,%s,%s,%s,%s,%s,%s);'
+local t_stop_structure = 'chem_stop_structure;'
+local t_start_component = 'chem_start_component;'
+local t_stop_component = 'chem_stop_component;'
+local t_line = 'chem_%s%s(%s,%s,%s,%s,%s);'
+local t_set = 'chem_set(%s);'
+local t_number = 'chem_%s(%s,%s,"\\chemicaltext{%s}");'
+local t_text = t_number
+local t_empty_normal = 'chem_%s(%s,%s,"");'
+local t_empty_center = 'chem_c%s(%s,%s,"");'
+local t_transform = 'chem_%s(%s,%s,%s);'
+
local function process(spec,text,n,rulethickness,rulecolor,offset)
insert(stack,{ spec=spec, text=text, n=n })
local txt = #stack
@@ -239,43 +306,44 @@ local function process(spec,text,n,rulethickness,rulecolor,offset)
end
for i=1,#d do
local di = d[i]
- process(di.spec,di.text,1,rulethickness,rulecolor)
+ process(di.spec,di.text,1,rulethickness,rulecolor) -- offset?
end
else
- local rep, operation, special, index, upto, set, text = lpegmatch(pattern,step)
+ --~local rep, operation, special, index, upto, set, text = lpegmatch(pattern,step)
+ local factor, osign, operation, special, index, upto, set, text = lpegmatch(pattern,step)
if trace_structure then
local set = set and concat(set," ") or "-"
- report_chemistry("%s => rep: %s, operation: %s, special: %s, index: %s, upto: %s, set: %s, text: %s",
- step,rep or "-",operation or "-",special and special ~= "" or "-",index or "-",upto or "-",set or "-",text or "-")
+ report_chemistry("%s => factor: %s, osign: %s operation: %s, special: %s, index: %s, upto: %s, set: %s, text: %s",
+ step,factor or "",osign or "",operation or "-",special and special ~= "" or "-",index or "-",upto or "-",set or "-",text or "-")
end
if operation == "pb" then
insert(pstack,variant)
m = m + 1 ; metacode[m] = syntax.pb.direct
if keys[special] == "text" and index then
if keys["c"..special] == "text" then -- can be option: auto ...
- m = m + 1 ; metacode[m] = format('chem_c%s(%s,%s,"");',special,bonds,index)
+ m = m + 1 ; metacode[m] = format(t_empty_center,special,variant,index)
else
- m = m + 1 ; metacode[m] = format('chem_%s(%s,%s,"");',special,bonds,index)
+ m = m + 1 ; metacode[m] = format(t_empty_normal,special,variant,index)
end
end
- elseif operation == "save" then
- insert(pstack,variant)
- m = m + 1 ; metacode[m] = syntax.save.direct
- elseif operation == "pe" or operation == "restore" then
+ elseif operation == "pe" then
variant = remove(pstack)
local ss = syntax[variant]
- local prev = bonds or 6
- keys, bonds, max, rot = ss.keys, ss.n, ss.max, 1
+ keys, max = ss.keys, ss.max
m = m + 1 ; metacode[m] = syntax[operation].direct
- m = m + 1 ; metacode[m] = format("chem_set(%s,%s) ;",prev,bonds)
- elseif operation == "front" then
- if syntax[variant .. "_front"] then
- variant = variant .. "_front"
- local ss = syntax[variant]
- local prev = bonds or 6
- keys, bonds, max, rot = ss.keys, ss.n, ss.max, 1
- m = m + 1 ; metacode[m] = format("chem_set(%s,%s) ;",prev,bonds)
+ m = m + 1 ; metacode[m] = format(t_set,variant)
+ elseif operation == "save" then
+ insert(sstack,variant)
+ m = m + 1 ; metacode[m] = syntax.save.direct
+ elseif operation == "restore" then
+ variant = remove(sstack)
+ if variant and #sstack == 0 then
+ insert(sstack,variant) -- allow multiple restores at the bottom of the stack.
end
+ local ss = syntax[variant]
+ keys, max = ss.keys, ss.max
+ m = m + 1 ; metacode[m] = syntax[operation].direct
+ m = m + 1 ; metacode[m] = format(t_set,variant)
elseif operation then
local ss = syntax[operation]
if ss then
@@ -293,57 +361,61 @@ local function process(spec,text,n,rulethickness,rulecolor,offset)
m = m + 1 ; metacode[m] = ds
end
elseif ss.keys then
- local prev = bonds or 6
- variant, keys, bonds, max, rot = s, ss.keys, ss.n, ss.max, 1
- m = m + 1 ; metacode[m] = format("chem_set(%s,%s) ;",prev,bonds)
+ variant, keys, max = s, ss.keys, ss.max
+ m = m + 1 ; metacode[m] = format(t_set,variant)
end
else
local what = keys[operation]
if what == "line" then
+ local s = osign
+ if s ~= "" then s = "." .. s end
if set then
+ -- condense consecutive numbers in a set to a range
+ -- (numbers modulo max are currently not dealt with...)
+ table.sort(set)
+ local sf, st = set[1]
for i=1,#set do
- local si = set[i]
- m = m + 1 ; metacode[m] = format("chem_%s(%s,%s,%s,%s,%s);",operation,bonds,si,si,rulethickness,rulecolor)
+ if i > 1 and set[i] ~= set[i-1]+1 then
+ m = m + 1 ; metacode[m] = format(t_line,operation,s,variant,sf,st,rulethickness,rulecolor)
+ sf = set[i]
+ end
+ st = set[i]
end
+ m = m + 1 ; metacode[m] = format(t_line,operation,s,variant,sf,st,rulethickness,rulecolor)
elseif upto then
- m = m + 1 ; metacode[m] = format("chem_%s(%s,%s,%s,%s,%s);",operation,bonds,index,upto,rulethickness,rulecolor)
+ m = m + 1 ; metacode[m] = format(t_line,operation,s,variant,index,upto,rulethickness,rulecolor)
elseif index then
- m = m + 1 ; metacode[m] = format("chem_%s(%s,%s,%s,%s,%s);",operation,bonds,index,index,rulethickness,rulecolor)
+ m = m + 1 ; metacode[m] = format(t_line,operation,s,variant,index,index,rulethickness,rulecolor)
else
- m = m + 1 ; metacode[m] = format("chem_%s(%s,%s,%s,%s,%s);",operation,bonds,1,max,rulethickness,rulecolor)
+ m = m + 1 ; metacode[m] = format(t_line,operation,s,variant,1,max,rulethickness,rulecolor)
end
elseif what == "number" then
if set then
for i=1,#set do
local si = set[i]
- m = m + 1 ; metacode[m] = format('chem_%s(%s,%s,"\\chemicaltext{%s}");',operation,bonds,si,si)
+ m = m + 1 ; metacode[m] = format(t_number,operation,variant,si,si)
end
elseif upto then
for i=index,upto do
local si = set[i]
- m = m + 1 ; metacode[m] = format('chem_%s(%s,%s,"\\chemicaltext{%s}");',operation,bonds,si,si)
+ m = m + 1 ; metacode[m] = format(t_number,operation,variant,si,si)
end
elseif index then
- m = m + 1 ; metacode[m] = format('chem_%s(%s,%s,"\\chemicaltext{%s}");',operation,bonds,index,index)
+ m = m + 1 ; metacode[m] = format(t_number,operation,variant,index,index)
else
for i=1,max do
- m = m + 1 ; metacode[m] = format('chem_%s(%s,%s,"\\chemicaltext{%s}");',operation,bonds,i,i)
+ m = m + 1 ; metacode[m] = format(t_number,operation,variant,i,i)
end
end
elseif what == "text" then
- local align = syntax[variant].align
- align = align and align[operation]
- align = align and align[rot]
if set then
for i=1,#set do
local si = set[i]
local t = text
if not t then txt, t = fetch(txt) end
if t then
- local a = align and align[si]
- if a then a = "." .. a else a = "" end
t = molecule(processor_tostring(t))
- m = m + 1 ; metacode[m] = format('chem_%s%s(%s,%s,"\\chemicaltext{%s}");',operation,a,bonds,si,t)
+ m = m + 1 ; metacode[m] = format(t_text,operation,variant,si,t)
end
end
elseif upto then
@@ -351,10 +423,8 @@ local function process(spec,text,n,rulethickness,rulecolor,offset)
local t = text
if not t then txt, t = fetch(txt) end
if t then
- local s = align and align[i]
- if s then s = "." .. s else s = "" end
t = molecule(processor_tostring(t))
- m = m + 1 ; metacode[m] = format('chem_%s%s(%s,%s,"\\chemicaltext{%s}");',operation,s,bonds,i,t)
+ m = m + 1 ; metacode[m] = format(t_text,operation,variant,i,t)
end
end
elseif index == 0 then
@@ -362,41 +432,43 @@ local function process(spec,text,n,rulethickness,rulecolor,offset)
if not t then txt, t = fetch(txt) end
if t then
t = molecule(processor_tostring(t))
- m = m + 1 ; metacode[m] = format('chem_%s(%s,%s,"\\chemicaltext{%s}");',operation,bonds,index,t)
- -- m = m + 1 ; metacode[m] = format('chem_%s_zero("\\chemicaltext{%s}");',operation,t)
+ m = m + 1 ; metacode[m] = format(t_text,operation,variant,index,t)
end
elseif index then
local t = text
if not t then txt, t = fetch(txt) end
if t then
- local s = align and align[index]
- if s then s = "." .. s else s = "" end
t = molecule(processor_tostring(t))
- m = m + 1 ; metacode[m] = format('chem_%s%s(%s,%s,"\\chemicaltext{%s}");',operation,s,bonds,index,t)
+ m = m + 1 ; metacode[m] = format(t_text,operation,variant,index,t)
end
else
for i=1,max do
local t = text
if not t then txt, t = fetch(txt) end
if t then
- local s = align and align[i]
- if s then s = "." .. s else s = "" end
t = molecule(processor_tostring(t))
- m = m + 1 ; metacode[m] = format('chem_%s%s(%s,%s,"\\chemicaltext{%s}");',operation,s,bonds,i,t)
+ m = m + 1 ; metacode[m] = format(t_text,operation,variant,i,t)
end
end
end
elseif what == "transform" then
- if index then
- for r=1,rep do
- m = m + 1 ; metacode[m] = format('chem_%s(%s,%s);',operation,bonds,index)
+ if osign == "m" then factor = -factor end
+ if set then
+ for i=1,#set do
+ local si = set[i]
+ m = m + 1 ; metacode[m] = format(t_transform,operation,variant,si,factor)
end
- if operation == "rot" then
- rot = index
+ elseif upto then
+ for i=index,upto do
+ m = m + 1 ; metacode[m] = format(t_transform,operation,variant,i,factor)
end
+ else
+ m = m + 1 ; metacode[m] = format(t_transform,operation,variant,index or 1,factor)
end
elseif what == "fixed" then
- m = m + 1 ; metacode[m] = format("chem_%s(%s,%s,%s);",operation,bonds,rulethickness,rulecolor)
+ m = m + 1 ; metacode[m] = format(t_transform,operation,variant,rulethickness,rulecolor)
+ elseif trace_structure then
+ report_chemistry("warning: undefined operation %s ignored here", operation or "")
end
end
end
@@ -408,30 +480,31 @@ end
-- the size related values are somewhat special but we want to be
-- compatible
--
--- maybe we should default to fit
---
-- rulethickness in points
function chemistry.start(settings)
chemistry.structures = chemistry.structures + 1
- local textsize, rulethickness, rulecolor = settings.size, settings.rulethickness, settings.rulecolor
- local width, height, scale, offset = settings.width or 0, settings.height or 0, settings.scale or "medium", settings.offset or 0
+ local emwidth, rulethickness, rulecolor, axiscolor = settings.emwidth, settings.rulethickness, settings.rulecolor, settings.framecolor
+ local width, height, scale, offset = settings.width or 0, settings.height or 0, settings.scale or "normal", settings.offset or 0
local l, r, t, b = settings.left or 0, settings.right or 0, settings.top or 0, settings.bottom or 0
--
- metacode = { "if unknown context_chem : input mp-chem.mpiv ; fi ;" } -- no format anyway
+ metacode = { t_initialize } -- no format anyway
--
+ if trace_structure then
+ report_chemistry("scale: %s, width: %s, height: %s, l: %s, r: %s, t: %s, b: %s", scale, width, height, l, r, t, b)
+ end
if scale == variables.small then
- scale = 500
- elseif scale == variables.medium or scale == 0 then
- scale = 625
+ scale = 3/1.2
+ elseif scale == variables.normal or scale == variables.medium or scale == 0 then
+ scale = 3
elseif scale == variables.big then
- scale = 750
+ scale = 3*1.2
else
scale = tonumber(scale)
if not scale or scale == 0 then
- scale = 750
- elseif scale < 10 then
- scale = 10
+ scale = 3
+ elseif scale < .01 then
+ scale = .01
end
end
if width == variables.fit then
@@ -440,7 +513,7 @@ function chemistry.start(settings)
width = tonumber(width) or 0
if l == 0 then
if r == 0 then
- l = (width == 0 and 2000) or width/2
+ l = width == 0 and 2 or width/2
r = l
elseif width ~= 0 then
l = width - r
@@ -456,7 +529,7 @@ function chemistry.start(settings)
height = tonumber(height) or 0
if t == 0 then
if b == 0 then
- t = (height == 0 and 2000) or height/2
+ t = height == 0 and 2 or height/2
b = t
elseif height ~= 0 then
t = height - b
@@ -466,23 +539,21 @@ function chemistry.start(settings)
end
height = false
end
- scale = 0.75 * scale/625
--
- metacode[#metacode+1] = format("chem_start_structure(%s,%s,%s,%s,%s,%s,%s,%s,%s,%s) ;",
+ metacode[#metacode+1] = format(t_start_structure,
chemistry.structures,
- l/25, r/25, t/25, b/25, scale,
- tostring(settings.axis == variables.on), tostring(width), tostring(height), tostring(offset)
+ l, r, t, b, scale,
+ tostring(width), tostring(height), tostring(emwidth), tostring(offset),
+ tostring(settings.axis == variables.on), tostring(rulethickness), tostring(axiscolor)
)
--
- -- variant, keys, bonds, stack, rot, pstack = "six", { }, 6, { }, 1, { }
- variant, keys, bonds, stack, rot, pstack = "one", { }, 1, { }, 1, { }
+ variant, keys, stack, pstack, sstack = "one", { }, { }, { }, { }
end
function chemistry.stop()
- metacode[#metacode+1] = "chem_stop_structure ;"
- --
+ metacode[#metacode+1] = t_stop_structure
local mpcode = concat(metacode,"\n")
- if trace_structure then
+ if trace_metapost then
report_chemistry("metapost code:\n%s", mpcode)
end
metapost.graphic(chemistry.instance,chemistry.format,mpcode)
@@ -491,12 +562,11 @@ end
function chemistry.component(spec,text,settings)
rulethickness, rulecolor, offset = settings.rulethickness, settings.rulecolor
--- local spec = settings_to_array(lower(spec))
local spec = settings_to_array(spec)
local text = settings_to_array(text)
- metacode[#metacode+1] = "chem_start_component ;"
- process(spec,text,1,rulethickness,rulecolor)
- metacode[#metacode+1] = "chem_stop_component ;"
+ metacode[#metacode+1] = t_start_component
+ process(spec,text,1,rulethickness,rulecolor) -- offset?
+ metacode[#metacode+1] = t_stop_component
end
statistics.register("chemical formulas", function()
@@ -514,6 +584,7 @@ commands.stopchemical = chemistry.stop
commands.chemicalcomponent = chemistry.component
-- todo: top / bottom
+-- maybe add "=" for double and "≡" for triple?
local inline = {
["single"] = "\\chemicalsinglebond", ["-"] = "\\chemicalsinglebond",
diff --git a/tex/context/base/chem-str.mkiv b/tex/context/base/chem-str.mkiv
index c4b03dd1e..0fc2a2bee 100644
--- a/tex/context/base/chem-str.mkiv
+++ b/tex/context/base/chem-str.mkiv
@@ -47,8 +47,6 @@
%
% \chemical{2H_2,PLUS,O_2,GIVES,2H_2O}
-% todo: seven | eight | frontsix | fontfive | carbon | newmans | chair
-
\unprotect
\installcorenamespace{chemical}
@@ -151,15 +149,18 @@
\the\everystructurechemical
\setbox\b_chem_result\hbox\bgroup
\ctxcommand{startchemical {
- width = "\chemicalparameter\c!width",
- height = "\chemicalparameter\c!height",
- left = \chemicalparameter\c!left,
- right = \chemicalparameter\c!right,
- top = \chemicalparameter\c!top,
- bottom = \chemicalparameter\c!bottom,
- scale = "\chemicalparameter\c!scale",
- axis = "\chemicalparameter\c!axis",
- offset = "\the\dimexpr.25em\relax",
+ width = "\chemicalparameter\c!width",
+ height = "\chemicalparameter\c!height",
+ left = \chemicalparameter\c!left,
+ right = \chemicalparameter\c!right,
+ top = \chemicalparameter\c!top,
+ bottom = \chemicalparameter\c!bottom,
+ scale = "\chemicalparameter\c!scale",
+ axis = "\chemicalparameter\c!axis",
+ framecolor = "\MPcolor{\chemicalparameter\c!framecolor}",
+ rulethickness = "\the\dimexpr\chemicalparameter\c!rulethickness\relax",
+ offset = "\the\dimexpr\chemicalparameter\c!offset\relax",
+ emwidth = "\the\emwidth", % EmWidth (\the\emwidth) does not work in MP...
} }%
\startnointerference}
@@ -177,7 +178,9 @@
\unexpanded\def\chem_framed_yes
{\localframedwithsettings
[\??chemicalframed]%
- [\c!frame=\chemicalparameter\c!frame]%
+ [\c!frame=\chemicalparameter\c!frame,
+ \c!rulethickness=\chemicalparameter\c!rulethickness,
+ \c!framecolor=\chemicalparameter\c!framecolor]%
{\vbox{\box\b_chem_result\vss}}} % remove depth
\unexpanded\def\chem_framed_nop
@@ -301,7 +304,7 @@
\def\chem_top_construct#1#2#3#4%
{\begingroup
- \setbox0\hbox{\tx\setstrut\strut#3}%
+ \setbox0\hbox{\setstrut\strut#3}%
\setbox2\hbox{\setstrut\strut\molecule{#4}}%
\setbox0\hbox{\raise\dimexpr\dp0+\ht2\relax\hbox to \wd2{#1\box0#2}}%
% no: \smashbox0
@@ -310,7 +313,7 @@
\def\chem_bottom_construct#1#2#3#4%
{\begingroup
- \setbox0\hbox{\tx\setstrut\strut#3}%
+ \setbox0\hbox{\setstrut\strut#3}%
\setbox2\hbox{\setstrut\strut#4}%
\setbox0\hbox{\lower\dimexpr\dp2+\ht0\relax\hbox to \wd2{#1\box0#2}}%
% no: \smashbox0
@@ -319,12 +322,12 @@
\unexpanded\def\chemicalleft#1#2%
{\begingroup
- \hbox{\llap{\tx\setstrut\strut#1}\setstrut\strut#2}%
+ \hbox{\llap{\setstrut\strut#1}\setstrut\strut#2}%
\endgroup}%
\unexpanded\def\chemicalright#1#2%
{\begingroup
- \hbox{\setstrut\strut#2\rlap{\tx\setstrut\strut#1}}%
+ \hbox{\setstrut\strut#2\rlap{\setstrut\strut#1}}%
\endgroup}%
\unexpanded\def\chemicaltop {\chem_top_construct \hss \hss }
@@ -408,6 +411,7 @@
\let\SM\chemicalsmashedmiddle
\let\SR\chemicalsmashedright
\to \everychemical
+% Should these also be defined in lower case, so as to be case independent?
\appendtoks
\the\everychemical
@@ -623,24 +627,28 @@
\c!offset=\v!overlay,
\c!frame=\v!off]
+\definecolor [lightblue] [h=add8e6] % a nice X11 color
+
\setupchemical
[\c!frame=,
- \c!width=0,
- \c!height=0,
- \c!left=0,
- \c!right=0,
- \c!top=0,
- \c!bottom=0,
+ \c!width=\v!fit, % or unitless number, multiplies scale*EmWidth
+ \c!height=\v!fit, % or unitless number, multiplies scale*EmWidth
+ \c!left=0, % or unitless number, multiplies scale*EmWidth
+ \c!right=0, % or unitless number, multiplies scale*EmWidth
+ \c!top=0, % or unitless number, multiplies scale*EmWidth
+ \c!bottom=0, % or unitless number, multiplies scale*EmWidth
\c!bodyfont=,
- \c!scale=\v!medium,
+ \c!scale=\v!normal, % small, normal or medium, big, unitless number (multiplies EmWidth)
\c!size=\v!medium,
- \c!textsize=\v!big,
+ \c!textsize=\v!big, % how is textsize used??
\c!axis=\v!off,
\c!style=\rm,
\c!location=,
+ \c!offset=.25em,
\c!color=,
- \c!rulethickness=\linewidth,
+ \c!framecolor=lightblue,
+ \c!rulethickness=0.6pt, %1.5\linewidth,
\c!rulecolor=,
- \c!factor=1]
+ \c!factor=1] % how is factor used??
\protect \endinput
diff --git a/tex/context/base/cont-new.mkii b/tex/context/base/cont-new.mkii
index 05be6ccf4..28361c247 100644
--- a/tex/context/base/cont-new.mkii
+++ b/tex/context/base/cont-new.mkii
@@ -11,7 +11,7 @@
%C therefore copyrighted by \PRAGMA. See mreadme.pdf for
%C details.
-\newcontextversion{2012.11.27 15:54}
+\newcontextversion{2012.11.27 22:26}
%D This file is loaded at runtime, thereby providing an
%D excellent place for hacks, patches, extensions and new
diff --git a/tex/context/base/cont-new.mkiv b/tex/context/base/cont-new.mkiv
index 985372c08..ecd627942 100644
--- a/tex/context/base/cont-new.mkiv
+++ b/tex/context/base/cont-new.mkiv
@@ -11,7 +11,7 @@
%C therefore copyrighted by \PRAGMA. See mreadme.pdf for
%C details.
-\newcontextversion{2012.11.27 15:54}
+\newcontextversion{2012.11.27 22:26}
%D This file is loaded at runtime, thereby providing an excellent place for
%D hacks, patches, extensions and new features.
diff --git a/tex/context/base/context-version.pdf b/tex/context/base/context-version.pdf
index 42384dd98..d5335d140 100644
--- a/tex/context/base/context-version.pdf
+++ b/tex/context/base/context-version.pdf
Binary files differ
diff --git a/tex/context/base/context-version.png b/tex/context/base/context-version.png
index 6224e84c5..0645c793b 100644
--- a/tex/context/base/context-version.png
+++ b/tex/context/base/context-version.png
Binary files differ
diff --git a/tex/context/base/context.mkii b/tex/context/base/context.mkii
index 80ca8f918..f4eb035ee 100644
--- a/tex/context/base/context.mkii
+++ b/tex/context/base/context.mkii
@@ -20,7 +20,7 @@
%D your styles an modules.
\edef\contextformat {\jobname}
-\edef\contextversion{2012.11.27 15:54}
+\edef\contextversion{2012.11.27 22:26}
%D For those who want to use this:
diff --git a/tex/context/base/context.mkiv b/tex/context/base/context.mkiv
index 1ce05e9c1..4b20e4fda 100644
--- a/tex/context/base/context.mkiv
+++ b/tex/context/base/context.mkiv
@@ -25,7 +25,7 @@
%D up and the dependencies are more consistent.
\edef\contextformat {\jobname}
-\edef\contextversion{2012.11.27 15:54}
+\edef\contextversion{2012.11.27 22:26}
%D For those who want to use this:
diff --git a/tex/context/base/status-files.pdf b/tex/context/base/status-files.pdf
index 80d982a9e..f10734d6b 100644
--- a/tex/context/base/status-files.pdf
+++ b/tex/context/base/status-files.pdf
Binary files differ
diff --git a/tex/context/base/status-lua.pdf b/tex/context/base/status-lua.pdf
index f060b4e6f..0e30809ce 100644
--- a/tex/context/base/status-lua.pdf
+++ b/tex/context/base/status-lua.pdf
Binary files differ
diff --git a/tex/generic/context/luatex/luatex-fonts-merged.lua b/tex/generic/context/luatex/luatex-fonts-merged.lua
index 5edda4213..6763356ed 100644
--- a/tex/generic/context/luatex/luatex-fonts-merged.lua
+++ b/tex/generic/context/luatex/luatex-fonts-merged.lua
@@ -1,6 +1,6 @@
-- merged file : luatex-fonts-merged.lua
-- parent file : luatex-fonts.lua
--- merge date : 11/27/12 15:54:44
+-- merge date : 11/27/12 22:26:08
do -- begin closure to overcome local limits and interference
generated by cgit v1.2.3 (git 2.25.1) at 2024-12-23 19:00:37 +0000