diff options
Diffstat (limited to 'metapost')
| -rw-r--r-- | metapost/context/base/mp-chem.mpiv | 2022 |
1 files changed, 1417 insertions, 605 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 ; |