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Diffstat (limited to 'metapost/context/base/mp-chem.mpiv')
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diff --git a/metapost/context/base/mp-chem.mpiv b/metapost/context/base/mp-chem.mpiv new file mode 100644 index 000000000..c70dafd85 --- /dev/null +++ b/metapost/context/base/mp-chem.mpiv @@ -0,0 +1,761 @@ +%D \module +%D [ file=mp-chem.mp, +%D version=2009.05.13, +%D title=\CONTEXT\ \METAPOST\ graphics, +%D subtitle=chemicals, +%D author=Hans Hagen, +%D date=\currentdate, +%D copyright=\PRAGMA] +%C +%C This module is part of the \CONTEXT\ macro||package and is +%C therefore copyrighted by \PRAGMA. See licen-en.pdf for +%C details. + +%D This module in incomplete and experimental. + +% either consistent setting or not + +if known chem_reset : endinput ; fi ; + +numeric + chem_width, chem_radical_min, chem_radical_max, 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 ; + +boolean + chem_setting_axis, + chem_setting_fixedwidth, chem_setting_fixedheight, + chem_doing_pb, chem_text_trace ; + +path + chem_setting_bbox ; + +pair + chem_shift, + chem_adjacent_p, chem_substituent_p, chem_direction_p, chem_move_p ; + +numeric + chem_width[], chem_angle[], chem_start[], chem_initialrot[], chem_initialmov[] ; + +pair + chem_stack_d[], + chem_b_zero[], chem_n_zero[], + chem_r_max[], chem_r_min[], + chem_r_zero[], chem_mr_zero[], chem_pr_zero[], chem_crz_zero[], + chem_rt_zero[], chem_rtt_zero[], chem_rbt_zero[], + chem_mid_zero[] ; + +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_sd_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_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 ; +chem_text_offset := 3pt ; +chem_center_offset := 6pt ; +chem_picture_offset := 10pt ; +chem_substituent_offset := 10pt ; +chem_radical_min := 1.25 ; +chem_radical_max := 1.50 ; +chem_text_min := 0.75 ; +chem_text_max := 1.75 ; +chem_circle_radius := 0.80 ; +chem_circle_radius := 1.10 ; +chem_rotation := 1 ; +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 ; + +vardef chem_start_structure(expr n, l, r, t, b, scale, axis, fixedwidth, fixedheight, offset) = + 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_init_all ; + fi ; + chem_rotation := 1 ; + chem_adjacent := 0 ; + chem_substituent := 0 ; + chem_direction := 0 ; + chem_stack_n := 0 ; + chem_doing_pb := false ; + chem_shift := origin ; +enddef ; + +def chem_stop_structure = + currentpicture := currentpicture shifted - chem_shift ; + % axis here + if chem_setting_fixedwidth : + chem_setting_l := - xpart llcorner currentpicture ; + chem_setting_r := xpart urcorner currentpicture ; + fi ; + if chem_setting_fixedheight : + chem_setting_t := ypart urcorner currentpicture ; + chem_setting_b := - ypart llcorner currentpicture ; + fi ; + chem_setting_bbox := + (-chem_setting_l,-chem_setting_b) -- ( chem_setting_r,-chem_setting_b) -- + ( chem_setting_r, chem_setting_t) -- (-chem_setting_l, chem_setting_t) -- cycle ; + % maybe put it behind the picture + if chem_setting_axis : + save stp ; stp := chem_base_width/ 2 * chem_setting_scale ; + save siz ; siz := chem_base_width/10 * chem_setting_scale ; + draw (-chem_setting_l,0) -- (chem_setting_r,0) withcolor blue ; + draw (0,-chem_setting_b) -- (0,chem_setting_t) withcolor blue ; + for i = 0 step stp until chem_setting_r : draw (i,-siz) -- (i,siz) withcolor blue ; endfor ; + for i = 0 step -stp until -chem_setting_l : draw (i,-siz) -- (i,siz) withcolor blue ; endfor ; + for i = 0 step stp until chem_setting_t : draw (-siz,i) -- (siz,i) withcolor blue ; endfor ; + for i = 0 step -stp until -chem_setting_b : draw (-siz,i) -- (siz,i) withcolor blue ; endfor ; + draw chem_setting_bbox withcolor blue ; + fi ; + setbounds currentpicture to chem_setting_bbox ; +enddef ; + +def chem_start_component = +enddef ; +def chem_stop_component = +enddef ; + +def chem_pb = +% draw boundingbox currentpicture withpen pencircle scaled 1mm withcolor blue ; +% draw origin withpen pencircle scaled 2mm withcolor blue ; + 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 ; + chem_doing_pb := false ; +enddef ; + +vardef chem_do (expr p) = + if chem_doing_pb : + 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 ; + origin % nullpicture + else : + p + fi +enddef ; + +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) ; +enddef ; +vardef chem_s (expr n, f, t, r, c) = + chem_draw (n, chem_s_path[n], f, t, r, c) ; +enddef ; +vardef chem_ss (expr n, f, t, r, c) = + chem_draw (n, chem_ss_path[n], f, t, r, c) ; +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 ; +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) ; +enddef ; +vardef chem_mss (expr n, f, t, r, c) = + chem_draw (n, chem_mss_path[n], f, t, r, c) ; +enddef ; +vardef chem_pss (expr n, f, t, r, c) = + chem_draw (n, chem_pss_path[n], f, t, r, c) ; +enddef ; +vardef chem_msb (expr n, f, t, r, c) = + chem_draw (n, chem_msb_path[n], f, t, r, c) ; +enddef ; +vardef chem_psb (expr n, f, t, r, c) = + chem_draw (n, chem_psb_path[n], f, t, r, c) ; +enddef ; +vardef chem_eb (expr n, f, t, r, c) = + chem_draw (n, chem_eb_path[n], f, t, r, c) ; +enddef ; +vardef chem_db (expr n, f, t, r, c) = + if n = 1 : + chem_draw (n, chem_msb_path [n], f, t, r, c) ; + chem_draw (n, chem_psb_path [n], f, t, r, c) ; + else : + chem_draw (n, chem_dbl_path [n], f, t, r, c) ; + chem_draw (n, chem_dbr_path [n], f, t, r, c) ; + fi ; +enddef ; +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 ; +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 ; +vardef chem_ad (expr n, f, t, r, c) = + chem_draw_arrow(n, chem_ad_path[n], f, t, r, c) ; +enddef ; +vardef chem_au (expr n, f, t, r, c) = + chem_draw_arrow(n, chem_au_path[n], f, t, r, c) +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) ; + else : + chem_draw (n, chem_r_path[n], f, t, r, c) ; + fi ; +enddef ; +vardef chem_rd (expr n, f, t, r, c) = + chem_dashed_normal (n, chem_r_path[n], f, t, r, c) +enddef ; +vardef chem_mrd (expr n, f, t, r, c) = + chem_dashed_normal (n, chem_mr_path[n], f, t, r, c) +enddef ; +vardef chem_prd (expr n, f, t, r, c) = + chem_dashed_normal (n, chem_pr_path[n], f, t, r, c) +enddef ; +vardef chem_br (expr n, f, t, r, c) = + chem_fill (n, chem_br_path[n], f, t, r, c ) +enddef ; +vardef chem_rb (expr n, f, t, r, c) = + chem_fill (n, chem_rb_path[n], f, t, r, c) +enddef ; +vardef chem_mrb (expr n, f, t, r, c) = + chem_fill (n, chem_mrb_path[n], f, t, r, c) +enddef ; +vardef chem_prb (expr n, f, t, r, c) = + chem_fill (n, chem_prb_path[n], f, t, r, c) +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) + 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) + fi +enddef ; +vardef chem_sr (expr n, f, t, r, c) = + chem_draw (n, chem_sr_path[n], f, t, r, c) +enddef ; +vardef chem_msr (expr n, f, t, r, c) = + chem_draw (n, chem_msr_path[n], f, t, r, c) +enddef ; +vardef chem_psr (expr n, f, t, r, c) = + chem_draw (n, chem_psr_path[n], f, t, r, c) +enddef ; +vardef chem_c (expr n, f, t, r, c) = + chem_draw (n, chem_c_path[n], f, t, r, c) +enddef ; +vardef chem_cc (expr n, f, t, r, c) = + chem_draw (n, chem_cc_path[n], f, f, r, c) +enddef ; +vardef chem_cd (expr n, f, t, r, c) = + chem_dashed_connected (n, chem_c_path[n], f, t, r, c) +enddef ; +vardef chem_ccd (expr n, f, t, r, c) = + chem_dashed_normal (n, chem_cc_path[n], f, f, r, c) +enddef ; +vardef chem_rn (expr n, i, t) = + chem_rt (n,i,t) ; +enddef ; +vardef chem_rtn (expr n, i, t) = + chem_rtt(n,i,t) ; +enddef ; +vardef chem_rbn (expr n, i, t) = + chem_rbt(n,i,t) ; +enddef ; +vardef chem_tb (expr n, f, t, r, c) = % one + chem_draw (n, chem_msb_path[n], f, t, r, c) ; + chem_draw (n, chem_sb_path [n], f, t, r, c) ; + chem_draw (n, chem_psb_path[n], f, t, r, c) ; +enddef ; +vardef chem_ep (expr n, f, t, r, c) = % one + chem_draw (n, chem_e_path[n], f, t, r, c) ; +enddef ; +vardef chem_es (expr n, f, t, r, c) = % one + chem_draw_dot (n, center chem_e_path[n], f, t, r, c) ; +enddef ; +vardef chem_ed (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, point 1 of chem_e_path[n], f, t, r, c) ; +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) ; +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) ; +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_psb_path[n], f, t, r, c) ; +enddef ; +vardef chem_ldd (expr n, f, t, r, c) = % one + chem_draw (n, chem_msb_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) ; +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) ; +enddef ; +vardef chem_bb (expr n, f, t, r, c) = % one + if n < 0 : + chem_fill (n, chem_bb_path[n], 1, 1, r, c) ; + chem_b (n, f, t, r, c) ; + else : + chem_fill (n, chem_bb_path[n], f, t, r, c) ; + fi ; +enddef ; +vardef chem_oe (expr n, f, t, r, c) = % one + chem_draw (n, chem_oe_path[n], f, t, r, c) ; +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 ; +enddef ; +vardef chem_bw (expr n, f, t, r, c) = % one + chem_draw (n, chem_bw_path[n], f, t, r, c) ; +enddef ; + +vardef chem_z_zero@#(text t) = + chem_text@#(t, chem_do(origin)) ; +enddef ; +vardef chem_cz_zero@#(text t) = + chem_text@#(t, chem_do(origin)) ; +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 ; +enddef ; +vardef chem_cz@#(expr n, p) (text t) = + if 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 ; +enddef ; +vardef chem_midz@#(expr n, p) (text t) = + chem_text@#(t, chem_do(chem_mid_zero[n] rotated chem_ang(n,p))) ; +enddef ; +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 : + chem_text@#(t, chem_do(chem_r_zero[n] rotated chem_ang(n,p))) ; + fi ; +enddef ; +vardef chem_crz@#(expr n, p) (text tx) = + chem_text(tx, chem_do(chem_crz_zero[n] rotated chem_ang(n,p))) ; +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 ; +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 ; +enddef ; +vardef chem_rt@#(expr n, p) (text t) = + chem_text@#(t, chem_do(chem_rt_zero[n] rotated chem_ang(n,p))) ; +enddef ; +vardef chem_rtt@#(expr n, p) (text t) = + chem_text@#(t, chem_do(chem_rtt_zero[n] rotated chem_ang(n,p))) ; +enddef ; +vardef chem_rbt@#(expr n, p) (text t) = + chem_text@#(t, chem_do(chem_rbt_zero[n] rotated chem_ang(n,p))) ; +enddef ; +vardef chem_zt@#(expr n, p) (text t) = + if n = 1 : + chem_text@#(t, chem_do(chem_rt_zero[n] rotated chem_ang(n,p))) ; + else : + chem_text@#(t, chem_do(chem_n_zero[n] rotated chem_ang(n,p))) ; + fi ; +enddef ; +vardef chem_zn@#(expr n, p) (text t) = + if n = 1 : + chem_text@#(t, chem_do(chem_rt_zero[n] rotated chem_ang(n,p))) ; + else : + chem_text@#(t, chem_do(chem_n_zero[n] rotated chem_ang(n,p))) ; + fi ; +enddef ; +vardef chem_zbt@#(expr n, p) (text t) = + chem_text@#(t, chem_do(chem_rtt_zero[n] rotated chem_ang(n,p))) ; +enddef ; +vardef chem_zbn@#(expr n, p) (text t) = + chem_text@#(t, chem_do(chem_rtt_zero[n] rotated chem_ang(n,p))) ; +enddef ; +vardef chem_ztt@#(expr n, p) (text t) = + chem_text@#(t, chem_do(chem_rbt_zero[n] rotated chem_ang(n,p))) ; +enddef ; +vardef chem_ztn@#(expr n, p) (text t) = + chem_text@#(t, chem_do(chem_rbt_zero[n] rotated chem_ang(n,p))) ; +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 (labtype@# >= 10) : shifted (0,ypart center p) fi + shifted (z + chem_text_offset*laboff@# - (labxf@#*lrcorner p + labyf@#*ulcorner p + (1-labxf@#-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 +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 ; + +vardef chem_ang (expr n, d) = + ((-1 * (d-1) * chem_angle[n]) + (-chem_rotation+1) * 90 + chem_start[n]) % no ; +enddef ; +vardef chem_rot (expr n, d) = + chem_rotation := d ; +enddef ; +vardef chem_adj (expr n, d) = + chem_adjacent := d ; +enddef ; +vardef chem_sub (expr n, d) = + chem_substituent := d ; +enddef ; +vardef chem_dir (expr n, d) = + if n = 1 : + chem_direction_p := (origin - 2*center(chem_b_path[n] rotated chem_ang(n,d+1))) ; + currentpicture := currentpicture shifted chem_direction_p ; + chem_shift := chem_shift + chem_direction_p ; + fi ; +enddef ; +vardef chem_mov (expr n, d) = + if d = 0 : + currentpicture := currentpicture shifted - chem_shift ; + chem_shift := origin ; + else : + chem_move_p := (origin - 2*center(chem_b_path[n] rotated chem_ang(n,d+chem_initialmov[n]))) ; + currentpicture := currentpicture shifted chem_move_p ; + chem_shift := chem_shift + chem_move_p ; + fi ; +enddef ; +vardef chem_off (expr n, d) = + if (d = 1) or (d = 2) or (d = 8) : % positive + currentpicture := currentpicture shifted (-chem_setting_offset,0) ; + chem_shift := chem_shift + (-chem_setting_offset,0) + elseif (d = 4) or (d = 5) or (d = 6) : % negative + currentpicture := currentpicture shifted ( chem_setting_offset,0) ; + chem_shift := chem_shift + ( chem_setting_offset,0) + fi ; +enddef ; + +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 ; + chem_rotation := chem_initialrot[m] ; +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 ; +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 ; +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 ; +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 ; +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 := 1 ; + currentpicture := nullpicture ; +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 ; + fi ; +enddef ; + +def chem_init_some(expr n, ratio, start, initialrot, initialmov) = + chem_width [n] := ratio * chem_base_width * chem_setting_scale ; + chem_angle [n] := 360/abs(n) ; + chem_start [n] := start ; + chem_initialrot[n] := initialrot ; + chem_initialmov[n] := initialmov ; + chem_b_zero [n] := (chem_width[n],0) rotated (chem_angle[n]/2) ; + chem_n_zero [n] := (chem_text_min*chem_width[n],0) rotated (chem_angle[n]/2) ; + 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_au_path [n] := subpath (0.2,0.8) of (chem_r_max[n] -- (chem_r_max[n] rotated chem_angle[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_b_path [n] := reverse(chem_b_zero[n] -- (chem_b_zero[n] rotated -chem_angle[n])) ; + chem_bx_path [n] := reverse(chem_b_zero[n] -- (chem_b_zero[n] rotated -chem_angle[n])) ; % ? + chem_sb_path [n] := subpath (0.25,0.75) of chem_b_path[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_midst_path[n] := chem_mid_zero[n] -- (chem_width[n],0) rotated ( chem_angle[n] + chem_angle[n]/2) ; + chem_midsb_path[n] := chem_mid_zero[n] -- (chem_width[n],0) rotated (-chem_angle[n] - chem_angle[n]/2) ; + chem_midt_path [n] := subpath (0.25,1.00) of chem_midst_path [n] ; + chem_midb_path [n] := subpath (0.25,1.00) of chem_midsb_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] shifted - (0.05[origin,center chem_sb_path[n]]) ; % parallel + chem_dbr_path [n] := chem_sb_path[n] shifted + (0.05[origin,center chem_sb_path[n]]) ; + chem_eb_path [n] := chem_sb_path[n] shifted - (0.25[origin,center chem_sb_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_base_width/20) ; + chem_rr_path [n] := chem_r_path[n] paralleled -(chem_base_width/20) ; + chem_srl_path [n] := chem_sr_path[n] paralleled (chem_base_width/20) ; + chem_srr_path [n] := chem_sr_path[n] paralleled -(chem_base_width/20) ; + 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) ; + % not yet ok: +% chem_c_path [n] := subpath (30/45, -30/45) of (fullcircle scaled (1.25*chem_circle_radius*chem_width[n])); +% chem_cc_path [n] := subpath (30/45,8-30/45) of (fullcircle rotated 90 scaled (1.25*chem_circle_radius*chem_width[n])); + chem_c_path [n] := subpath (30/45, -30/45) of (fullcircle scaled (chem_width[n])); + chem_cc_path [n] := subpath (30/45,8-30/45) of (fullcircle rotated 90 scaled (chem_width[n])); +enddef ; + +def chem_init_three = chem_init_some(3,30/52 ,-60,1,2) ; enddef ; % 60 +def chem_init_four = chem_init_some(4,30/42.5, 0,1,0) ; enddef ; % 45 +def chem_init_five = chem_init_some(5,30/35 , 0,1,0) ; enddef ; % 36 +def chem_init_six = chem_init_some(6, 1 , 0,1,0) ; enddef ; % 30 +def chem_init_eight = chem_init_some(8,30/22.5, 0,1,0) ; enddef ; % 22.5 + +% bb R -R R Z -RZ +RZ + +def chem_init_some_front(expr n, ratio, start, initialrot, initialmov) = + chem_init_some(n, ratio, start, initialrot, initialmov) ; + 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 (chem_base_width/20))) paralleled (chem_base_width/20) -- + cycle ; + chem_r_max [n] := chem_radical_max*chem_b_zero[n] ; + chem_mr_path [n] := origin -- origin shifted (0,-.25chem_base_width) ; + chem_pr_path [n] := origin -- origin shifted (0, .25*chem_base_width) ; + chem_r_path [n] := point 1 of chem_mr_path[n] -- point 1 of chem_pr_path[n] ; + chem_mr_zero [n] := point 1 of chem_mr_path[n] ; + chem_pr_zero [n] := point 1 of chem_pr_path[n] ; +enddef ; + +def chem_init_five_front = chem_init_some_front(-5,30/35,0,2,0) ; enddef ; % 36 +def chem_init_six_front = chem_init_some_front(-6, 1 ,0,2,0) ; enddef ; % 30 + +vardef chem_init_one = + chem_width [1] := .75 * chem_base_width * chem_setting_scale ; + chem_angle [1] := 360/8 ; + chem_start [1] := 0 ; + chem_initialrot[1] := 1 ; + chem_initialmov[1] := 1 ; + chem_b_zero [1] := (1.75*chem_width[1],0) ; + chem_r_min [1] := chem_radical_min*chem_b_zero[1] ; + chem_r_max [1] := chem_radical_max*chem_b_zero[1] ; + chem_r_path [1] := (.5*chem_width[1],0) -- (1.25*chem_width[1],0) ; + chem_r_zero [1] := point 1 of chem_r_path [1] ; + chem_b_path [1] := chem_r_path[1] rotated + (chem_angle[1]) ; % used for move here + chem_b_zero [1] := chem_r_zero[1] ; + chem_crz_zero [1] := chem_r_zero[1] enlonged chem_center_offset ; + chem_e_path [1] := (.5*chem_width[1],-.25*chem_width[1]) -- (.5*chem_width[1],.25*chem_width[1]) ; + chem_sb_path [1] := chem_r_path [1] ; + chem_msb_path [1] := chem_r_path [1] shifted (0,-.1chem_width[1]) ; + chem_psb_path [1] := chem_r_path [1] shifted (0, .1chem_width[1]) ; + chem_ddt_path [1] := subpath(0,.4) of chem_r_path [1] ; + chem_ddb_path [1] := subpath(.6,1) of chem_r_path [1] ; + chem_ldt_path [1] := chem_ddt_path [1] shifted (0,-.1chem_width[1]) ; % parallel + chem_ldb_path [1] := chem_ddb_path [1] shifted (0,-.1chem_width[1]) ; + chem_rdt_path [1] := chem_ddt_path [1] shifted (0, .1chem_width[1]) ; + chem_rdb_path [1] := chem_ddb_path [1] shifted (0, .1chem_width[1]) ; + save pr ; pair pr[] ; + pr0 := point 0 of chem_r_path[1] ; + pr1 := point 1 of chem_r_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 (.75*chem_width[1]) shifted pr0 ; + chem_rt_zero [1] := point .5 of chem_r_path[1] ; + chem_rtt_zero [1] := chem_rt_zero[1] rotated + (chem_angle[1]/2) ; + chem_rbt_zero [1] := chem_rt_zero[1] rotated - (chem_angle[1]/2) ; + % added by Alan Braslau (adapted to use shared variables): + 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 ; +enddef ; + +chem_init_all ; |