diff options
Diffstat (limited to 'metapost')
| -rw-r--r-- | metapost/context/base/mp-chem.mpiv | 780 | ||||
| -rw-r--r-- | metapost/context/base/mp-mlib.mpiv | 2 | ||||
| -rw-r--r-- | metapost/context/base/mp-tool.mpiv | 14 |
3 files changed, 455 insertions, 341 deletions
diff --git a/metapost/context/base/mp-chem.mpiv b/metapost/context/base/mp-chem.mpiv index 7d3ce6d26..954174f0d 100644 --- a/metapost/context/base/mp-chem.mpiv +++ b/metapost/context/base/mp-chem.mpiv @@ -28,7 +28,7 @@ numeric 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, + chem_setting_rotation, chem_emwidth, chem_b_length, chem_front_b[] ; boolean @@ -39,9 +39,6 @@ boolean string chem_previous ; -color - chem_axis_color ; - path chem_setting_bbox, chem_path[], % scratch @@ -51,46 +48,52 @@ path pair chem_origin, chem_mirror, chem_pair[], % scratch - chem_sb_pair, chem_sb_pair.m, chem_sb_pair.p ; + chem_sb_pair, chem_sb_pair.m, chem_sb_pair.p, chem_sb_pair.b ; picture chem_pic, % scratch - chem_sb_dash, chem_sb_dash.m, chem_sb_dash.p ; + % The use of dashpattern is found to dot the starting point with chem_sb_dash.m... + %chem_sb_dash, chem_sb_dash.m, chem_sb_dash.p, chem_sb_dash.b, + chem_axis_color ; transform chem_t ; % scratch +color lightblue ; lightblue := (173/255,216/255,230/255) ; + +chem_axis_color := image(draw origin withcolor lightblue) ; 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_b_length := 3 chem_emwidth ; -chem_text_offset := .25chem_emwidth ; % ? -chem_center_offset := .5 chem_emwidth ; -chem_picture_offset := chem_emwidth ; +chem_text_offset := -.71chem_emwidth ; % 1/sqrt(2) +chem_center_offset := .5 chem_emwidth ; +chem_picture_offset := chem_emwidth ; chem_dbl_offset := .05 ; chem_bb_angle := angle(1,2chem_dbl_offset) ; chem_text_min := 0.75 ; chem_text_max := 1.25 ; chem_dot_factor := 4 ; % *linewidth -chem_sb_pair := (0.25,0.75) ; chem_sb_dash := dashpattern(off 0.25 on 0.5 off 0.25) ; -chem_sb_pair.m := (0.25,1.00) ; chem_sb_dash.m := dashpattern(off 0.25 on 0.75) ; -chem_sb_pair.p := (0.00,0.75) ; chem_sb_dash.p := dashpattern(on 0.75 off 0.25) ; +chem_sb_pair := (0.25,0.75) ; %chem_sb_dash := dashpattern(off 0.25 on 0.5 off 0.25) ; +chem_sb_pair.m := (0.25,1 ) ; %chem_sb_dash.m := dashpattern(off 0.25 on 0.75) ; +chem_sb_pair.p := (0 ,0.75) ; %chem_sb_dash.p := dashpattern(on 0.75 off 0.25) ; +chem_sb_pair.b := (0, 1 ) ; %chem_sb_dash.b := dashpattern(on 1) ; chem_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" ; + chem_rotation := 0 ; + chem_mirror := origin ; + chem_adjacent := 0 ; + chem_substituent := 0 ; + chem_substituent.lft := 0 ; + chem_substituent.rt := 0 ; + chem_stack_n := 0 ; + chem_doing_pb := false ; + chem_origin := origin ; + chem_previous := "one" ; + pair chem_mark_pair[] ; enddef ; chem_reset ; @@ -100,21 +103,13 @@ newinternal numeric three, four, five, six, seven, eight, nine, fivefront, sixfront, chair, boat ; -% We define all paths as closed, so that they may be indexed mod length. - vardef chem_init_some (suffix $) (expr e) = - if not known chem_star[$]: - chem_star[$] := false ; - fi - if not known chem_front[$]: - chem_front[$] := false ; - fi - if not known chem_stacked[$]: - chem_stacked[$] := false ; - fi - if not known chem_tetra[$]: - chem_tetra[$] := false ; - fi + if not known chem_star[$] : chem_star[$] := false ; fi + if not known chem_front[$] : chem_front[$] := false ; fi + if not known chem_stacked[$] : chem_stacked[$] := false ; fi + if not known chem_tetra[$] : chem_tetra[$] := false ; fi + + % We define all paths as closed, so that they may be indexed mod length. if path(e) : chem_b_path[$] := e if not cycle(e) : -- cycle fi ; chem_num0 := length(chem_b_path[$]) ; @@ -249,10 +244,12 @@ begingroup newmaneclipsed := incr indx ; % 14 chem_star[one] := true ; - chem_star[carbon] := true ; chem_tetra[carbon] := true ; - chem_star[alkyl] := true ; chem_tetra[alkyl] := true ; - chem_star[newmanstagger] := true ; chem_stacked[newmanstagger] := true ; - chem_star[newmaneclipsed] := true ; chem_stacked[newmaneclipsed] := true ; + chem_star[carbon] := true ; chem_tetra[carbon] := true ; + chem_star[alkyl] := true ; chem_tetra[alkyl] := true ; + chem_star[newmanstagger] := true ; chem_tetra[newmanstagger] := true ; + chem_star[newmaneclipsed] := true ; chem_tetra[newmaneclipsed] := true ; + chem_stacked[newmanstagger] := true ; + chem_stacked[newmaneclipsed] := true ; chem_init_some(one, 8) ; chem_init_some(carbon, dir(0)--dir(360-a)--dir(180-.5a+b)--dir(180-.5a)) ; chem_init_some(alkyl, dir(0)--dir(360-a)--dir(360-a-90)--dir(90)) ; @@ -305,7 +302,7 @@ chem_init_all ; % WHY does this not work unless defined and then called? % unless of course the error be too harmful... % \startchemical -vardef chem_start_structure(expr i, l, r, t, b, scale, fitwidth, fitheight, +def chem_start_structure(expr i, l, r, t, b, scale, rotation, fitwidth, fitheight, emwidth, offset, axis, rulethickness, axiscolor) = chem_emwidth := emwidth ; % EmWidth or \the\emwidth does not work... @@ -316,10 +313,12 @@ vardef chem_start_structure(expr i, l, r, t, b, scale, fitwidth, fitheight, chem_setting_r := r * chem_b_length ; chem_setting_t := t * chem_b_length ; chem_setting_b := b * chem_b_length ; + chem_setting_rotation := rotation ; chem_setting_offset := offset ; chem_setting_axis := if boolean axis : axis else : (axis<>0) fi ; chem_axis_rulethickness := .75*(rulethickness) ; % axis 50% thinner than frame and bonds. - chem_axis_color := if color axiscolor : axiscolor else : axiscolor*[white,black] fi ; + % We store the following as a picture in order to allow ALL color models... + chem_axis_color := image(draw origin withcolor axiscolor) ; % \MPcolor{axiscolor}) ; chem_reset ; enddef ; @@ -327,7 +326,13 @@ enddef ; % \stopchemical vardef chem_stop_structure = - currentpicture := currentpicture shifted - chem_origin ; + % Make sure that all of the saved stack has been restored... (this was a gotcha!) + forever : + exitif chem_stack_n=0 ; + chem_restore ; + endfor + + currentpicture := (currentpicture shifted -chem_origin) rotated chem_setting_rotation ; % axis here if chem_setting_fitwidth : chem_setting_l := - xpart llcorner currentpicture ; @@ -345,18 +350,26 @@ vardef chem_stop_structure = chem_num0 := .5chem_b_length ; chem_num1 := .2chem_num0 ; draw (-chem_setting_l,0) -- (chem_setting_r,0) - withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ; + withpen pencircle scaled chem_axis_rulethickness withcolor colorpart(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 chem_num0 until chem_setting_r : draw (i,-chem_num1) -- (i,chem_num1) - withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ; endfor - for i = 0 step -chem_num0 until -chem_setting_l : draw (i,-chem_num1) -- (i,chem_num1) - withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ; endfor - for i = 0 step chem_num0 until chem_setting_t : draw (-chem_num1,i) -- (chem_num1,i) - withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ; endfor - for i = 0 step -chem_num0 until -chem_setting_b : draw (-chem_num1,i) -- (chem_num1,i) - withpen pencircle scaled chem_axis_rulethickness withcolor chem_axis_color ; endfor - % frame=on : draw chem_setting_bbox withcolor chem_axis_color ; + withpen pencircle scaled chem_axis_rulethickness withcolor colorpart(chem_axis_color) ; + for i = 0 step chem_num0 until chem_setting_r : + draw (i,-chem_num1) -- (i,chem_num1) + withpen pencircle scaled chem_axis_rulethickness withcolor colorpart(chem_axis_color) ; + endfor + for i = 0 step -chem_num0 until -chem_setting_l : + draw (i,-chem_num1) -- (i,chem_num1) + withpen pencircle scaled chem_axis_rulethickness withcolor colorpart(chem_axis_color) ; + endfor + for i = 0 step chem_num0 until chem_setting_t : + draw (-chem_num1,i) -- (chem_num1,i) + withpen pencircle scaled chem_axis_rulethickness withcolor colorpart(chem_axis_color) ; + endfor + for i = 0 step -chem_num0 until -chem_setting_b : + draw (-chem_num1,i) -- (chem_num1,i) + withpen pencircle scaled chem_axis_rulethickness withcolor colorpart(chem_axis_color) ; + endfor + % frame=on : draw chem_setting_bbox withcolor colorpart(chem_axis_color) ; addto currentpicture also chem_pic ; fi ; setbounds currentpicture to chem_setting_bbox ; @@ -371,8 +384,9 @@ vardef chem_stop_component = enddef ; vardef chem_pb = % PB : if chem_trace_nesting : - draw boundingbox currentpicture withpen pencircle scaled 1mm withcolor chem_axis_color ; - draw origin withpen pencircle scaled 2mm withcolor chem_axis_color ; + draw boundingbox currentpicture + withpen pencircle scaled 1mm withcolor colorpart(chem_axis_color) ; + draw origin withpen pencircle scaled 2mm withcolor colorpart(chem_axis_color) ; fi ; chem_doing_pb := true ; enddef ; @@ -382,7 +396,7 @@ vardef chem_pe = % PE draw boundingbox currentpicture withpen pencircle scaled .5mm withcolor red ; draw origin withpen pencircle scaled 1mm withcolor red ; fi ; - currentpicture := currentpicture shifted - chem_origin ; + currentpicture := currentpicture shifted -chem_origin ; if chem_trace_nesting : draw origin withpen pencircle scaled .5mm withcolor green ; fi ; @@ -395,8 +409,8 @@ vardef chem_do (expr pos) = pos else : chem_doing_pb := false ; - currentpicture := currentpicture shifted - pos ; - chem_origin := chem_origin - pos ; + currentpicture := currentpicture shifted -pos ; + chem_origin := chem_origin shifted -pos ; origin % nullpicture fi enddef ; @@ -418,11 +432,11 @@ enddef ; vardef chem_restore = % RESTORE if chem_stack_n>0 : - currentpicture := currentpicture shifted - chem_origin ; + 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_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] ; @@ -471,21 +485,21 @@ enddef ; vardef chem_draw (expr what, r, c) (text extra) = draw what withpen pencircle scaled r - withcolor c + withcolor c %\MPcolor{c} extra ; enddef ; vardef chem_fill (expr what, r, c) (text extra) = fill what withpen pencircle scaled r - withcolor c + withcolor c %\MPcolor{c} extra ; enddef ; vardef chem_drawarrow (expr what, r, c) (text extra) = drawarrow what withpen pencircle scaled r - withcolor c + withcolor c %\MPcolor{c} extra ; enddef ; @@ -517,8 +531,10 @@ vardef chem_set (suffix $) = % find the closest opposite bond of the second structure chem_pair1 := chem_pair0 rotated if chem_star[P] : 90 else : 180 fi ; chem_num0 := abs(chem_pair1) ; + chem_num1 := if chem_tetra[$] : 1 else : length chem_b_path[$] fi ; % only consider even indices (cardinal points) for ONE - for i=0 step if chem_star[$] : 2 else : 1 fi until (length chem_b_path[$]) : + chem_num2 := if chem_star[$] and not chem_tetra[$] : 2 else : 1 fi ; + for i=0 step chem_num2 until chem_num1 : chem_pair2 := ( ( unitvector @@ -534,10 +550,10 @@ vardef chem_set (suffix $) = ) chem_transformed($) ; if i=0 : chem_pair3 := chem_pair2 ; - chem_num1 := 0 ; + chem_num3 := 0 ; elseif (abs(chem_pair1 shifted -chem_pair2)) < (abs(chem_pair1 shifted -chem_pair3)) : chem_pair3 := chem_pair2 ; - chem_num1 := i ; + chem_num3 := i ; fi endfor if chem_star[$] : @@ -549,9 +565,9 @@ vardef chem_set (suffix $) = if not chem_star[$] : chem_pair4 := if chem_star[P] : - (point chem_num1 + (point chem_num3 else : - center(subpath (chem_num1,chem_num1+1) + center(subpath (chem_num3,chem_num3+1) fi of chem_b_path[$]) chem_transformed($) ; @@ -560,8 +576,8 @@ vardef chem_set (suffix $) = chem_pair4 := chem_pair4 shifted -chem_pair0 ; fi currentpicture := currentpicture shifted chem_pair4 ; - chem_origin := chem_origin + chem_pair4 ; - chem_adjacent := 0 ; + chem_origin := chem_origin shifted chem_pair4 ; + chem_adjacent := 0 ; fi ; % Insure that only one, if any, will be nonzero @@ -588,36 +604,55 @@ vardef chem_set (suffix $) = chem_pair1 := chem_pair0 if not chem_star[P] : shifted -(point chem_substituent-1 of chem_b_path[P]) fi ; chem_t := identity chem_transformed(P) ; - chem_pair0 := chem_pair0 transformed chem_t ; - chem_pair1 := chem_pair1 transformed chem_t ; + chem_pair0 := chem_pair0 transformed chem_t ; % radical + chem_pair1 := chem_pair1 transformed chem_t ; % recentered (see below) currentpicture := currentpicture shifted -chem_pair0 ; - chem_origin := chem_origin - chem_pair0 ; - if not (chem_star[P] and chem_star[$]) : - % find the closest node - chem_pair1 := chem_pair1 rotated 180 ; - chem_num0 := abs(chem_pair1) ; - chem_num1 := length chem_b_path[$] ; + chem_origin := chem_origin shifted -chem_pair0 ; + if (not (chem_star[P] and chem_star[$])) or chem_tetra[P] or chem_tetra[$] : + if chem_tetra[P] and chem_tetra[$] and ((chem_substituent=1) or (chem_substituent=2)): + chem_rotation := (chem_rotation + 180) mod 360 ; % trans-alkane + chem_pair2 := (point .5 of chem_b_path[$]) ; % bisector, not chem_transformed + if chem_mirror=origin : + chem_mirror := chem_pair2 ; + else : + chem_num0 := angle(chem_mirror)-angle(chem_pair2) ; + if (chem_num0>0) and (chem_num0> 180) : + chem_num0 := 360 - chem_num0 ; + elseif (chem_num0<0) and (chem_num0<-180) : + chem_num0 := -360 - chem_num0 ; + fi + chem_rotation := (chem_rotation + 2chem_num0) mod 360 ; + chem_mirror := origin ; + fi + fi chem_t := identity chem_transformed($) ; + chem_pair1 := chem_pair1 rotated 180 ; % opposite direction of radical bond + % find the closest node + chem_num0 := abs(chem_pair1) ; % distance + % search to find the nearest node of $; only consider 1 and 2 for CARBON,ALKYL + chem_num1 := if chem_tetra[$] : 1 else : length chem_b_path[$] fi ; % only consider even indices (cardinal points) for ONE - for i=0 step if chem_star[$] : 2 else : 1 fi until chem_num1 : + chem_num2 := if chem_star[$] and not chem_tetra[$] : 2 else : 1 fi ; + for i=0 step chem_num2 until chem_num1 : chem_pair2 := (unitvector(point i of chem_b_path[$]) scaled chem_num0) transformed chem_t ; if i=0 : chem_pair3 := chem_pair2 ; - chem_num2 := 0 ; + chem_num3 := 0 ; elseif (abs(chem_pair1 shifted -chem_pair2)) < (abs(chem_pair1 shifted -chem_pair3)) : chem_pair3 := chem_pair2 ; - chem_num2 := i ; + chem_num3 := i ; fi endfor - if not chem_front[$] : + if not chem_front[$] : % adjust rotation chem_rotation := (chem_rotation + angle(chem_pair1)-angle(chem_pair3)) mod 360 ; fi ; - chem_pair4 := (point chem_num2 of chem_b_path[$]) transformed chem_t ; + chem_t := identity chem_transformed($) ; + chem_pair4 := (point chem_num3 of chem_b_path[$]) transformed chem_t ; if not chem_star[$] : currentpicture := currentpicture shifted chem_pair4 ; - chem_origin := chem_origin + chem_pair4 ; + chem_origin := chem_origin shifted chem_pair4 ; fi fi chem_substituent := 0 ; @@ -628,9 +663,11 @@ enddef ; % line (f_rom, t_o, r_ule, c_olor) -vardef chem_b (suffix $) (expr f, t, r, c) = % B +vardef chem_b@# (suffix $) (expr f, t, r, c) = % B if chem_star[$] : - chem_r($,f,t,r,c) ; + chem_r@#($,f,t,r,c) ; + elseif length(str @#)>0 : + chem_sb@#($,f,t,r,c) ; else : chem_draw( (subpath (f-1,t) of chem_b_path[$]) chem_transformed($), @@ -642,22 +679,32 @@ vardef chem_sb@# (suffix $) (expr f, t, r, c) = % SB if chem_star[$] : chem_sr@#($,f,t,r,c) ; else : - chem_draw( - (subpath (f-1,t) of chem_b_path[$]) chem_transformed($), - r,c,dashed chem_sb_dash@# scaled chem_b_length) ; - %chem_t := identity chem_transformed($) ; - %for i=f upto t : - % chem_draw( - % (subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]) - % transformed chem_t, - % r,c,) ; - %endfor + %chem_draw( + % (subpath (f-1,t) of chem_b_path[$]) chem_transformed($), + % r,c,dashed chem_sb_dash@# scaled chem_b_length) ; + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_draw( + (subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]) + transformed chem_t, + r,c,) ; + endfor fi enddef ; -% 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_sd@# (suffix $) (expr f, t, r, c) = % SD + if chem_star[$] : + chem_rd@#($,f,t,r,c) ; + else : + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_draw( + (subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]) + transformed chem_t, + r,c,dashed evenly) ; + endfor + fi +enddef ; vardef chem_r_fragment@# (suffix $) (expr i) = ( @@ -670,22 +717,27 @@ vardef chem_r_fragment@# (suffix $) (expr i) = ) % no ; enddef ; -vardef chem_r (suffix $) (expr f, t, r, c) = % R - chem_num0 := length chem_b_path[$] ; - chem_num1 := if chem_stacked[$] : floor(.5chem_num0) else : chem_num0 fi ; - chem_t := identity chem_transformed($) ; - for i=f upto t : - chem_draw( - (if i>chem_num1 : subpath (.5,1) of fi chem_r_fragment($,i)) transformed chem_t, - r,c,) ; - endfor +vardef chem_r@# (suffix $) (expr f, t, r, c) = % R + if length(str @#)>0 : + chem_sr@#($,f,t,r,c) ; + else : + chem_sr.b($,f,t,r,c) ; + fi +enddef ; + +vardef chem_er@# (suffix $) (expr f, t, r, c) = % ER + if length(str @#)>0: + chem_dr@#($,f,t,r,c) ; + else : + chem_dr.b($,f,t,r,c) ; + fi enddef ; -vardef chem_er (suffix $) (expr f, t, r, c) = % ER +vardef chem_dr@# (suffix $) (expr f, t, r, c) = % DR if not chem_front[$] : chem_t := identity chem_transformed($) ; for i=f upto t : - chem_path0 := chem_r_fragment($,i) ; + chem_path0 := (subpath chem_sb_pair@# of chem_r_fragment($,i)) ; chem_draw( (chem_path0 paralleled chem_dbl_offset) transformed chem_t, r,c,) ; @@ -696,69 +748,64 @@ vardef chem_er (suffix $) (expr f, t, r, c) = % ER fi enddef ; -vardef chem_lr (suffix $) (expr f, t, r, c) = % LR - if not chem_star[$] : - chem_t := identity chem_transformed($) ; - for i=f upto t : - chem_draw( - chem_r_fragment.lft($,i) transformed chem_t, - r,c,) ; - endfor +vardef chem_lr@# (suffix $) (expr f, t, r, c) = % LR + if length(str @#)>0 : + chem_lsr@#($,f,t,r,c) ; + else : + chem_lsr.b($,f,t,r,c) ; fi enddef ; -vardef chem_rr (suffix $) (expr f, t, r, c) = % RR +vardef chem_rr@# (suffix $) (expr f, t, r, c) = % RR + if length(str @#)>0 : + chem_rsr@#($,f,t,r,c) ; + else : + chem_rsr.b($,f,t,r,c) ; + fi +enddef ; + +vardef chem_eb@# (suffix $) (expr f, t, r, c) = % EB if not chem_star[$] : - chem_t := identity chem_transformed($) ; + %chem_draw( + % ((subpath (f-1,t) of chem_b_path[$]) paralleled -2chem_dbl_offset) + % chem_transformed($), + % r,c,dashed chem_sb_dash scaled chem_b_length) ; for i=f upto t : + chem_t := identity chem_transformed($) ; chem_draw( - chem_r_fragment.rt($,i) transformed chem_t, + ((subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]) + paralleled -2chem_dbl_offset) transformed chem_t, r,c,) ; endfor fi enddef ; -vardef chem_eb (suffix $) (expr f, t, r, c) = % EB - if not chem_star[$] : - chem_draw( - ((subpath (f-1,t) of chem_b_path[$]) paralleled -2chem_dbl_offset) chem_transformed($), - r,c,dashed chem_sb_dash scaled chem_b_length) ; - %for i=f upto t : - % chem_t := identity chem_transformed($) ; - % chem_draw( - % ((subpath (chem_sb_pair shifted (i-1,i-1)) of chem_b_path[$]) - % paralleled -2chem_dbl_offset) transformed chem_t, - % r,c,) ; - %endfor - fi -enddef ; - -vardef chem_ad (suffix $) (expr f, t, r, c) = % AD +vardef chem_ad@# (suffix $) (expr f, t, r, c) = % AD if not chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : chem_drawarrow( - ((subpath (chem_sb_pair shifted (i-1,i-1)) of chem_b_path[$]) + ((subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]) paralleled 2chem_dbl_offset) transformed chem_t, r,c,) ; endfor fi enddef ; -vardef chem_au (suffix $) (expr f, t, r, c) = % AU +vardef chem_au@# (suffix $) (expr f, t, r, c) = % AU if not chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : chem_drawarrow( reverse( - (subpath (chem_sb_pair shifted (i-1,i-1)) of chem_b_path[$]) + (subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]) paralleled 2chem_dbl_offset) transformed chem_t, r,c,) ; endfor fi enddef ; -vardef chem_es (suffix $) (expr f, t, r, c) = % ES +vardef chem_es@# (suffix $) (expr f, t, r, c) = % ES if chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : @@ -769,7 +816,7 @@ vardef chem_es (suffix $) (expr f, t, r, c) = % ES fi enddef ; -vardef chem_ed (suffix $) (expr f, t, r, c) = % ED +vardef chem_ed@# (suffix $) (expr f, t, r, c) = % ED chem_t := identity chem_transformed($) ; for i=f upto t : if chem_star[$] : @@ -789,7 +836,7 @@ vardef chem_ed (suffix $) (expr f, t, r, c) = % ED endfor enddef ; -vardef chem_ep (suffix $) (expr f, t, r, c) = % EP +vardef chem_ep@# (suffix $) (expr f, t, r, c) = % EP if chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : @@ -802,7 +849,7 @@ vardef chem_ep (suffix $) (expr f, t, r, c) = % EP fi enddef ; -vardef chem_et (suffix $) (expr f, t, r, c) = % ET +vardef chem_et@# (suffix $) (expr f, t, r, c) = % ET if chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : @@ -825,22 +872,24 @@ vardef chem_db@# (suffix $) (expr f, t, r, c) = % DB chem_dr@#($,f,t,r,c) ; elseif not chem_front[$] : chem_t := identity chem_transformed($) ; - chem_draw( - ((subpath (f-1,t) of chem_b_path[$]) paralleled -chem_dbl_offset) transformed chem_t, - r,c,dashed chem_sb_dash@# scaled chem_b_length) ; - chem_draw( - ((subpath (f-1,t) of chem_b_path[$]) paralleled chem_dbl_offset) transformed chem_t, - r,c,dashed chem_sb_dash@# scaled chem_b_length) ; - %for i=f upto t : - % chem_path0 := subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$] ; - % chem_draw( - % (chem_path0 paralleled -chem_dbl_offset) transformed chem_t, - % r,c,) ; - % chem_draw( - % (chem_path0 paralleled chem_dbl_offset) transformed chem_t, - % r,c,) ; - % % todo : this should be cut-off where it overlaps a neighboring standard bond. - %endfor + %chem_draw( + % ((subpath (f-1,t) of chem_b_path[$]) paralleled -chem_dbl_offset) + % transformed chem_t, + % r,c,dashed chem_sb_dash@# scaled chem_b_length) ; + %chem_draw( + % ((subpath (f-1,t) of chem_b_path[$]) paralleled chem_dbl_offset) + % transformed chem_t, + % r,c,dashed chem_sb_dash@# scaled chem_b_length) ; + for i=f upto t : + chem_path0 := subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$] ; + chem_draw( + (chem_path0 paralleled -chem_dbl_offset) transformed chem_t, + r,c,) ; + chem_draw( + (chem_path0 paralleled chem_dbl_offset) transformed chem_t, + r,c,) ; + % todo : this should be cut-off where it overlaps a neighboring standard bond. + endfor fi enddef ; @@ -872,77 +921,66 @@ vardef chem_sr@# (suffix $) (expr f, t, r, c) = % SR transformed chem_t, r,c,) ; endfor - else: - for i=f upto t : - if chem_front[$] : % length=3... - chem_draw( - (subpath chem_sb_pair@# of (subpath (1,0) of chem_r_fragment($,i))) - transformed chem_t, - r,c,) ; - chem_draw( - (subpath chem_sb_pair@# of (subpath (1,2) of chem_r_fragment($,i))) - transformed chem_t, - r,c,) ; - else : - chem_draw( - (subpath chem_sb_pair@# of chem_r_fragment($,i)) - transformed chem_t, - r,c,) ; - fi - endfor - fi -enddef ; - -vardef chem_sd@# (suffix $) (expr f, t, r, c) = % SD - if chem_star[$] : - chem_t := identity chem_transformed($) ; + else : for i=f upto t : chem_draw( - (subpath chem_sb_pair@# of chem_r_fragment($,i)) transformed chem_t, - r,c,dashed evenly) ; + (subpath chem_sb_pair@# of chem_r_fragment($,i)) + transformed chem_t, + r,c,) ; endfor fi enddef ; vardef chem_rd@# (suffix $) (expr f, t, r, c) = % RD chem_t := identity chem_transformed($) ; - for i=f upto t : - if chem_front[$] : - chem_draw( - (subpath chem_sb_pair@# of (subpath (1,0) of chem_r_fragment($,i))) - transformed chem_t, - r,c,dashed evenly) ; + if chem_stacked[$] : + chem_num0 := length chem_b_path[$] ; chem_num1 := floor(.5chem_num0) ; + for i=f upto t : chem_draw( - (subpath chem_sb_pair@# of (subpath (1,2) of chem_r_fragment($,i))) + (subpath (if i>chem_num1: .5,ypart fi chem_sb_pair@#) of chem_r_fragment($,i)) transformed chem_t, r,c,dashed evenly) ; - else : + endfor + else : + for i=f upto t : chem_draw( (subpath chem_sb_pair@# of chem_r_fragment($,i)) transformed chem_t, r,c,dashed evenly) ; - fi : - endfor + endfor + fi enddef ; vardef chem_rh@# (suffix $) (expr f, t, r, c) = % RH chem_t := identity chem_transformed($) ; for i=f upto t : - if chem_front[$] : - chem_draw( - (subpath chem_sb_pair@# of (subpath (1,0) of chem_r_fragment($,i))) - transformed chem_t, - r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ; - chem_draw( - (subpath chem_sb_pair@# of (subpath (1,2) of chem_r_fragment($,i))) - transformed chem_t, - r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ; - else : - chem_draw( - (subpath chem_sb_pair@# of chem_r_fragment($,i)) - transformed chem_t, - chem_dot_factor*r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ; - fi + chem_draw( + (subpath chem_sb_pair@# of chem_r_fragment($,i)) + transformed chem_t, + chem_dot_factor*r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ; + % not symmetric - needs to be tweaked... + endfor +enddef ; + +vardef chem_lrh@# (suffix $) (expr f, t, r, c) = % LRH + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_draw( + (subpath chem_sb_pair@# of chem_r_fragment.lft($,i)) + transformed chem_t, + chem_dot_factor*r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ; + % not symmetric - needs to be tweaked... + endfor +enddef ; + +vardef chem_rrh@# (suffix $) (expr f, t, r, c) = % RRH + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_draw( + (subpath chem_sb_pair@# of chem_r_fragment.rt($,i)) + transformed chem_t, + chem_dot_factor*r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ; + % not symmetric - needs to be tweaked... endfor enddef ; @@ -952,24 +990,9 @@ vardef chem_hb@# (suffix $) (expr f, t, r, c) = % HB fi enddef ; -vardef chem_dr@# (suffix $) (expr f, t, r, c) = % DR - if not chem_front[$] : - chem_t := identity chem_transformed($) ; - for i=f upto t : - chem_path0 := (subpath chem_sb_pair@# of chem_r_fragment($,i)) ; - chem_draw( - (chem_path0 paralleled chem_dbl_offset) transformed chem_t, - r,c,) ; - chem_draw( - (chem_path0 paralleled -chem_dbl_offset) transformed chem_t, - r,c,) ; - endfor - fi -enddef ; - -vardef chem_bb (suffix $) (expr f, t, r, c) = % BB +vardef chem_bb@# (suffix $) (expr f, t, r, c) = % BB if chem_star[$] : - chem_rb($,f,t,r,c) ; + chem_rb@#($,f,t,r,c) ; elseif chem_front[$] : chem_t := identity chem_transformed($) ; chem_draw( @@ -989,8 +1012,8 @@ vardef chem_bb (suffix $) (expr f, t, r, c) = % BB if chem_num2=1 : % Skip the first bold bond. chem_fill( (point chem_num2-1 of chem_b_path[$] -- - point chem_num2 of chem_b_path[$] shifted (0,-.5chem_dbl_offset) -- - point chem_num2 of chem_b_path[$] shifted (0, .5chem_dbl_offset) -- + point chem_num2 of chem_b_path[$] shifted (0,-chem_dbl_offset) -- + point chem_num2 of chem_b_path[$] shifted (0, chem_dbl_offset) -- cycle) transformed chem_t, r,c,) ; fi @@ -999,16 +1022,16 @@ vardef chem_bb (suffix $) (expr f, t, r, c) = % BB if chem_num3<chem_num1 : chem_num3 else : chem_num1-1 fi) of chem_b_path[$] ; chem_fill( - (chem_path0 paralleled -.5chem_dbl_offset -- - reverse(chem_path0) paralleled -.5chem_dbl_offset -- + (chem_path0 paralleled -chem_dbl_offset -- + reverse(chem_path0) paralleled -chem_dbl_offset -- cycle) transformed chem_t, r,c,) ; fi if chem_num3>=chem_num1 : chem_fill( (point chem_num1 of chem_b_path[$] -- - point chem_num1-1 of chem_b_path[$] shifted (0,-.5chem_dbl_offset) -- - point chem_num1-1 of chem_b_path[$] shifted (0, .5chem_dbl_offset) -- + point chem_num1-1 of chem_b_path[$] shifted (0,-chem_dbl_offset) -- + point chem_num1-1 of chem_b_path[$] shifted (0, chem_dbl_offset) -- cycle) transformed chem_t, r,c,) ; fi @@ -1016,23 +1039,49 @@ vardef chem_bb (suffix $) (expr f, t, r, c) = % BB fi enddef ; -vardef chem_lrb (suffix $) (expr f, t, r, c) = % LRB - chem_rb.lft($,f,t,r,c) ; +vardef chem_rb@# (suffix $) (expr f, t, r, c) = % RB + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ; + chem_fill( + (point 0 of chem_path0 -- + point 1 of chem_path0 + rotatedaround(point 0 of chem_path0, -chem_bb_angle) -- + point 1 of chem_path0 + rotatedaround(point 0 of chem_path0, chem_bb_angle) -- + cycle) transformed chem_t, + r,c,) ; + endfor enddef ; -vardef chem_rrb (suffix $) (expr f, t, r, c) = % RRB - chem_rb.rt ($,f,t,r,c) ; +vardef chem_lrb@# (suffix $) (expr f, t, r, c) = % LRB + if not chem_star[$] : + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_path0 := subpath chem_sb_pair@# of chem_r_fragment.lft($,i) ; + chem_fill( + (point 0 of chem_path0 -- + point 1 of chem_path0 + rotatedaround(point 0 of chem_path0, -chem_bb_angle) -- + point 1 of chem_path0 + rotatedaround(point 0 of chem_path0, chem_bb_angle) -- + cycle) transformed chem_t, + r,c,) ; + endfor + fi enddef ; -vardef chem_rb@# (suffix $) (expr f, t, r, c) = % RB - if not chem_front[$] : +vardef chem_rrb@# (suffix $) (expr f, t, r, c) = % RRB + if not chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : - chem_path0 := subpath chem_sb_pair of chem_r_fragment@#($,i) ; + chem_path0 := subpath chem_sb_pair@# of chem_r_fragment.rt($,i) ; chem_fill( (point 0 of chem_path0 -- - point 1 of chem_path0 rotatedaround(point 0 of chem_path0, -chem_bb_angle) -- - point 1 of chem_path0 rotatedaround(point 0 of chem_path0, chem_bb_angle) -- + point 1 of chem_path0 + rotatedaround(point 0 of chem_path0, -chem_bb_angle) -- + point 1 of chem_path0 + rotatedaround(point 0 of chem_path0, chem_bb_angle) -- cycle) transformed chem_t, r,c,) ; endfor @@ -1083,11 +1132,11 @@ vardef chem_rrd@# (suffix $) (expr f, t, r, c) = % RRD fi enddef ; -vardef chem_s (suffix $) (expr f, t, r, c) = % S - if not (chem_star[$] or chem_front[$]) : - chem_draw( - (point f-2 of chem_b_path[$] -- point t of chem_b_path[$]) chem_transformed($), - r,c,) ; +vardef chem_s@# (suffix $) (expr f, t, r, c) = % S + if length(str @#)>0 : + chem_ss@#($,f,t,r,c) ; + else : + chem_ss.b($,f,t,r,c) ; fi enddef ; @@ -1100,14 +1149,11 @@ vardef chem_ss@# (suffix $) (expr f, t, r, c) = % SS fi enddef ; -vardef chem_mid (suffix $) (expr f, t, r, c) = % MID - if not (chem_star[$] or chem_front[$]) : - chem_t := identity chem_transformed($) ; - for i=f upto t : - chem_draw( - (origin -- point i-1 of chem_b_path[$]) transformed chem_t, - r,c,) ; - endfor +vardef chem_mid@# (suffix $) (expr f, t, r, c) = % MID + if length(str @#)>0 : + chem_mids@#($,f,t,r,c) ; + else : + chem_mids.b($,f,t,r,c) ; fi enddef ; @@ -1161,7 +1207,7 @@ vardef chem_cc (suffix $) (expr f, t, r, c) = % CC r,c,) ; enddef ; -vardef chem_ld@# (suffix $) (expr f, t, r, c) = % LD +vardef chem_ldb@# (suffix $) (expr f, t, r, c) = % LD if chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : @@ -1176,7 +1222,7 @@ vardef chem_ld@# (suffix $) (expr f, t, r, c) = % LD fi enddef ; -vardef chem_rd@# (suffix $) (expr f, t, r, c) = % RD +vardef chem_rdb@# (suffix $) (expr f, t, r, c) = % LD if chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : @@ -1221,11 +1267,11 @@ vardef chem_rdd@# (suffix $) (expr f, t, r, c) = % RDD fi enddef ; -vardef chem_oe (suffix $) (expr f, t, r, c) = % OE +vardef chem_oe@# (suffix $) (expr f, t, r, c) = % OE if chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : - chem_path0 := subpath chem_sb_pair of chem_r_fragment($,i) ; + chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ; chem_path1 := chem_path0 paralleled -.5chem_dbl_offset ; chem_path2 := chem_path0 paralleled .5chem_dbl_offset ; chem_draw( @@ -1243,11 +1289,11 @@ vardef chem_oe (suffix $) (expr f, t, r, c) = % OE fi enddef ; -vardef chem_bw (suffix $) (expr f, t, r, c) = % BW +vardef chem_bw@# (suffix $) (expr f, t, r, c) = % BW if chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : - chem_path0 := subpath chem_sb_pair of chem_r_fragment($,i) ; + chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ; chem_path1 := chem_path0 paralleled -.5chem_dbl_offset ; chem_path2 := chem_path0 paralleled .5chem_dbl_offset ; chem_draw( @@ -1267,11 +1313,34 @@ vardef chem_bw (suffix $) (expr f, t, r, c) = % BW fi enddef ; -vardef chem_bd (suffix $) (expr f, t, r, c) = % BD - if chem_star[$] : +vardef chem_bd@# (suffix $) (expr f, t, r, c) = % BD + if chem_star[$] : chem_rbd#@($,f,t,r,c) ; fi +enddef ; + +vardef chem_rbd@# (suffix $) (expr f, t, r, c) = % RBD + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_path0 := subpath chem_sb_pair@# of chem_r_fragment($,i) ; + if chem_bd_wedge : + chem_path1 := chem_path0 rotated -chem_bb_angle ; + chem_path2 := chem_path0 rotated chem_bb_angle ; + else : + chem_path1 := chem_path0 paralleled -chem_dbl_offset ; + chem_path2 := chem_path0 paralleled chem_dbl_offset ; + fi + for j=0 upto 3 : + chem_draw( + (point (j/3) of chem_path1 -- point (j/3) of chem_path2) transformed chem_t, + 2r,c,) ; + endfor + endfor +enddef ; + +vardef chem_lrbd@# (suffix $) (expr f, t, r, c) = % LRBD + if not chem_star[$] : chem_t := identity chem_transformed($) ; for i=f upto t : - chem_path0 := subpath chem_sb_pair of chem_r_fragment($,i) ; + chem_path0 := subpath chem_sb_pair@# of chem_r_fragment.lft($,i) ; if chem_bd_wedge : chem_path1 := chem_path0 rotated -chem_bb_angle ; chem_path2 := chem_path0 rotated chem_bb_angle ; @@ -1288,79 +1357,76 @@ vardef chem_bd (suffix $) (expr f, t, r, c) = % BD fi enddef ; -% text, number - -vardef chem_z@#(suffix $) (expr p) (text t) = % Z - draw chem_text@#(t, - chem_do ( - if p=0 : - origin +vardef chem_rrbd@# (suffix $) (expr f, t, r, c) = % RRBD + if not chem_star[$] : + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_path0 := subpath chem_sb_pair@# of chem_r_fragment.rt($,i) ; + if chem_bd_wedge : + chem_path1 := chem_path0 rotated -chem_bb_angle ; + chem_path2 := chem_path0 rotated chem_bb_angle ; else : - (point p-1 of chem_b_path[$]) chem_transformed($) + chem_path1 := chem_path0 paralleled -.5chem_dbl_offset ; + chem_path2 := chem_path0 paralleled .5chem_dbl_offset ; fi - ) - ) ; + for j=0 upto 3 : + chem_draw( + (point (j/3) of chem_path1 -- point (j/3) of chem_path2) transformed chem_t, + 2r,c,) ; + endfor + endfor + fi enddef ; -vardef chem_cz@#(suffix $) (expr p) (text t) = % CZ ? (same as above) - draw chem_text@#(t, - chem_do ( +% text, number (no alignment on number); + +vardef chem_z@#(suffix $) (expr p) (text t) = % Z + draw chem_text@# + (t,chem_do( if p=0 : origin else : (point p-1 of chem_b_path[$]) chem_transformed($) fi - ) - ) ; + )) ; enddef ; +vardef chem_cz@#(suffix $) (expr p) (text t) = chem_z@#($,p,t) ; enddef ; % CZ ? + vardef chem_midz@#(suffix $) (expr p) (text t) = % MIDZ if not (chem_star[$] or chem_front[$]) : - draw chem_text@#(t, - chem_do ( + draw chem_text@# + (t,chem_do( (xpart chem_sb_pair, 0) scaled (xpart point 0 of chem_b_path[$]) chem_transformed($) - ) - ) ; + )) ; fi enddef ; vardef chem_rz@#(suffix $) (expr p) (text t) = % RZ - draw - if (length(str @#)>0) and (str @# = "auto") : - chem_text.autoalign(angle((point p-1 of chem_r_path[$]) chem_transformed($))) - else : - chem_text@# - fi - (t, chem_do((point p-1 of chem_r_path[$]) chem_transformed($))) ; +% draw chem_text@# +% (t, chem_do((point p-1 of chem_r_path[$]) chem_transformed($))) ; +% freedotlabel(t,chem_do((point p-1 of chem_r_path[$]) chem_transformed($)),center chem_r_path[$] chem_transformed($)) + freelabel(t,chem_do((point p-1 of chem_r_path[$]) chem_transformed($)),center chem_r_path[$] chem_transformed($)) enddef ; vardef chem_lrz@#(suffix $) (expr p) (text t) = % LRZ if not chem_star[$] : - 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[$]) chem_transformed($))) ; + draw chem_text@# + (t, + chem_do((point p-1 of chem_r_path.lft[$]) chem_transformed($))) ; fi enddef ; vardef chem_rrz@#(suffix $) (expr p) (text t) = % RRZ if not chem_star[$] : - draw - 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 + draw chem_text@# (t, chem_do((point p-1 of chem_r_path.rt[$]) chem_transformed($))) ; fi enddef ; vardef chem_zn@#(suffix $) (expr p) (text t) = % ZN - chem_zt@#($,p,t) ; + chem_zt($,p,t) ; enddef ; vardef chem_zt@#(suffix $) (expr p) (text t) = % ZT @@ -1369,7 +1435,7 @@ vardef chem_zt@#(suffix $) (expr p) (text t) = % ZT enddef ; vardef chem_zln@#(suffix $) (expr p) (text t) = % ZLN - chem_zlt@#($,p,t) ; + chem_zlt($,p,t) ; enddef ; vardef chem_zlt@#(suffix $) (expr p) (text t) = % ZLT @@ -1378,7 +1444,7 @@ vardef chem_zlt@#(suffix $) (expr p) (text t) = % ZLT enddef ; vardef chem_zrn@#(suffix $) (expr p) (text t) = % ZRN - chem_zrt@#($,p,t) ; + chem_zrt($,p,t) ; enddef ; vardef chem_zrt@#(suffix $) (expr p) (text t) = % ZRT @@ -1388,25 +1454,28 @@ enddef ; vardef chem_crz@#(suffix $) (expr p) (text t) = % CRZ ???? if chem_star[$] : - draw chem_text(t, chem_do((point p-1 of chem_b_path[$] enlonged chem_center_offset) + draw chem_text@#(t, chem_do((point p-1 of chem_b_path[$] enlonged chem_center_offset) chem_transformed($))) ; fi enddef ; vardef chem_rn@#(suffix $) (expr i, t) = % RN - chem_rt@#($,i,t) ; + chem_rt($,i,t) ; enddef ; vardef chem_rt@#(suffix $) (expr p) (text t) = % RT draw chem_text@#(t, chem_do((center chem_r_fragment($,p)) chem_transformed($))) ; enddef ; -vardef chem_lrn@#(suffix $) (expr i, t) = chem_lrt@#($,i,t) ; enddef ; % LRN +vardef chem_lrn@#(suffix $) (expr i, t) = % LRN + chem_lrt($,i,t) ; +enddef ; + vardef chem_lrt@#(suffix $) (expr p) (text t) = % LRT draw chem_text@#(t, chem_do((center chem_r_fragment.lft($,p)) chem_transformed($))) ; enddef ; -vardef chem_rrn (suffix $) (expr i, t) = % RRN +vardef chem_rrn@# (suffix $) (expr i, t) = % RRN chem_rrt($,i,t) ; enddef ; @@ -1416,13 +1485,28 @@ enddef ; vardef chem_symbol(expr t) = draw textext(t) ; enddef ; -vardef chem_text@#(expr txt, z) = % adapted copy of thelabel@ - chem_pic := textext(txt) ; - chem_pic := chem_pic +vardef chem_align@#(expr pic,off) = + pic if (mfun_labtype@# >= 10) : - shifted (0,ypart center chem_pic) + shifted (0,ypart center pic) fi - shifted (z + chem_text_offset*mfun_laboff@# - (mfun_labxf@#*lrcorner chem_pic + mfun_labyf@#*ulcorner chem_pic + (1-mfun_labxf@#-mfun_labyf@#)*llcorner chem_pic)) ; + shifted (chem_text_offset*mfun_laboff@# - (mfun_labxf@#*lrcorner pic + mfun_labyf@#*ulcorner pic + (1-mfun_labxf@#-mfun_labyf@#)*llcorner pic)) +enddef ; + +vardef chem_text@#(expr txt, z) = % adapted copy of thelabel@ + save off ; numeric off ; off := chem_text_offset ; + + chem_pic := textext(txt) rotated -chem_setting_rotation ; + chem_pic := + if (length(str @#) > 0) and ((str @#) = "auto") : + if (abs z)>.71chem_emwidth : chem_align.autoalign(angle(z)) + else : chem_align fi + else : + chem_align@# + fi + (chem_pic,off) ; + chem_pic := chem_pic shifted z ; + if chem_text_trace : draw z withpen pencircle scaled 2pt withcolor red ; draw boundingbox chem_pic withpen pencircle scaled 1pt withcolor red ; @@ -1481,84 +1565,102 @@ enddef ; vardef chem_dir (suffix $) (expr d, s) = % DIR (same as MOV(d-1)MOV(d+1)) if not chem_front[$] : if d=0 : - currentpicture := currentpicture shifted - chem_origin ; - chem_origin := origin ; + currentpicture := currentpicture shifted -chem_origin ; + chem_origin := origin ; else : chem_pair0 := (((point d-2 of chem_b_path[$]) shifted (point d of chem_b_path[$])) scaled s) chem_transformed($) ; currentpicture := currentpicture shifted -chem_pair0 ; - chem_origin := chem_origin - chem_pair0 ; + chem_origin := chem_origin shifted -chem_pair0 ; fi fi enddef ; vardef chem_mov (suffix $) (expr d, s) = % MOV if d=0 : - currentpicture := currentpicture shifted - chem_origin ; - chem_origin := origin ; + currentpicture := currentpicture shifted -chem_origin ; + chem_origin := origin ; else : chem_pair0 := ((point d-1 of chem_b_path[$]) scaled s) chem_transformed($) ; currentpicture := currentpicture shifted -chem_pair0 ; - chem_origin := chem_origin - chem_pair0 ; + chem_origin := chem_origin shifted -chem_pair0 ; fi ; enddef ; -pair chem_mark_pair[] ; - vardef chem_mark (suffix $) (expr d, s) = % MARK % scale s is ignored - if d>0 : - chem_mark_pair[d] := chem_origin scaled -1 ; + if d<>0 : + chem_mark_pair[d] := -chem_origin ; fi enddef ; vardef chem_marked (expr d) = - if known chem_mark_pair[d] : + if d=0 : + chem_origin + elseif known chem_mark_pair[d] : chem_mark_pair[d] shifted chem_origin else : origin fi enddef ; +vardef chem_number@#(suffix $) (expr p) (text t) = chem_label@#($,p,t) enddef ; % NUMBER +vardef chem_label@# (suffix $) (expr p) (text t) = % LABEL + draw chem_text@#(t,chem_do(chem_marked(p))) ; +enddef ; + +vardef chem_move (suffix $) (expr d, s) = % MOVE + chem_pair0 := chem_marked(d) scaled s ; + currentpicture := currentpicture shifted -chem_pair0 ; + chem_origin := chem_origin shifted -chem_pair0 ; +enddef ; + +vardef chem_diff (suffix $) (expr d, s) = % DIFF + chem_pair0 := (chem_marked(d) shifted -chem_origin) scaled s ; + currentpicture := currentpicture shifted -chem_pair0 ; + chem_origin := chem_origin shifted -chem_pair0 ; +enddef ; + vardef chem_line (suffix $) (expr f, t, r, c) = % LINE - draw chem_marked(f) -- chem_marked(t) + draw if f=t : origin else : chem_marked(f) fi -- chem_marked(t) % no chem_transformed withpen pencircle scaled r - withcolor c ; + withcolor c %\MPcolor{c} enddef ; vardef chem_dash (suffix $) (expr f, t, r, c) = % DASH - draw chem_marked(f) -- chem_marked(t) + draw if f=t : origin else : chem_marked(f) fi -- chem_marked(t) % no chem_transformed withpen pencircle scaled r - withcolor c + withcolor c %\MPcolor{c} dashed evenly ; enddef ; vardef chem_arrow (suffix $) (expr f, t, r, c) = % ARROW - drawarrow chem_marked(f) -- chem_marked(t) + drawarrow if f=t : origin else : chem_marked(f) fi -- chem_marked(t) % no chem_transformed withpen pencircle scaled r - withcolor c ; + withcolor c %\MPcolor{c} enddef ; + vardef chem_rm (suffix $) (expr d, s) = % RM if (not chem_front[$]) and (d<>0) : chem_pair0 := ((point d-1 of chem_r_path[$]) scaled s) chem_transformed($) ; currentpicture := currentpicture shifted -chem_pair0 ; - chem_origin := chem_origin - chem_pair0 ; + chem_origin := chem_origin shifted -chem_pair0 ; fi ; enddef ; vardef chem_off (suffix $) (expr d, s) = % OFF if d=0 : - currentpicture := currentpicture shifted - chem_origin ; - chem_origin := origin ; + currentpicture := currentpicture shifted -chem_origin ; + chem_origin := origin ; else : chem_pair0 := (unitvector(point d-1 of chem_b_path[one])) scaled chem_setting_offset*s ; % not chem_transformed currentpicture := currentpicture shifted -chem_pair0 ; - chem_origin := chem_origin - chem_pair0 ; + chem_origin := chem_origin shifted -chem_pair0 ; fi ; enddef ; diff --git a/metapost/context/base/mp-mlib.mpiv b/metapost/context/base/mp-mlib.mpiv index 029bd3d6e..6fc694cf4 100644 --- a/metapost/context/base/mp-mlib.mpiv +++ b/metapost/context/base/mp-mlib.mpiv @@ -655,5 +655,3 @@ enddef ; % draw textext.autoalign(160)("\strut oeps 2") ; % draw textext.autoalign(260)("\strut oeps 3") ; % draw textext.autoalign(360)("\strut oeps 4") ; - - diff --git a/metapost/context/base/mp-tool.mpiv b/metapost/context/base/mp-tool.mpiv index 0566c5b44..a947143c4 100644 --- a/metapost/context/base/mp-tool.mpiv +++ b/metapost/context/base/mp-tool.mpiv @@ -2293,3 +2293,17 @@ vardef redecorated (text imagedata) text decoration = endfor ; currentpicture enddef ; + +% path mfun_bleed_box ; + +% primarydef p bleeded d = +% image ( +% mfun_bleed_box := boundingbox p ; +% if pair d : +% draw p xysized (bbwidth(p)+2*xpart d,bbheight(p)+2*ypart d) shifted -d ; +% else : +% draw p xysized (bbwidth(p)+2d,bbheight(p)+2d) shifted (-d,-d) ; +% fi ; +% setbounds currentpicture to mfun_bleed_box ; +% ) +% enddef ; |