diff options
Diffstat (limited to 'metapost/context/base/mp-chem.mpiv')
| -rw-r--r-- | metapost/context/base/mp-chem.mpiv | 115 |
1 files changed, 78 insertions, 37 deletions
diff --git a/metapost/context/base/mp-chem.mpiv b/metapost/context/base/mp-chem.mpiv index 2addb0a73..b861d3f12 100644 --- a/metapost/context/base/mp-chem.mpiv +++ b/metapost/context/base/mp-chem.mpiv @@ -11,7 +11,8 @@ %C therefore copyrighted by \PRAGMA. See licen-en.pdf for %C details. -%D This module is incomplete and experimental. +%D This module is incomplete and experimental. Okay, it's not that bad but we do need +%D some disclaimer. % either consistent setting or not @@ -24,7 +25,7 @@ numeric chem_text_min, chem_text_max, chem_rotation, chem_adjacent, chem_stack_n, chem_substituent, chem_substituent.lft, chem_substituent.rt, - chem_setting_offset, chem_text_offset, chem_picture_offset, + chem_setting_offset, chem_text_offset, chem_center_offset, chem_dbl_offset, chem_bb_angle, chem_axis_rulethickness, chem_setting_l, chem_setting_r, chem_setting_t, chem_setting_b, @@ -72,19 +73,18 @@ chem_axis_rulethickness := 1pt ; chem_emwidth := 10pt ; % EmWidth or \the\emwidth does not work... chem_b_length := 3 chem_emwidth ; chem_text_offset := -.3chem_emwidth ; % -.71chem_emwidth ; % 1/sqrt(2) -chem_center_offset := .5 chem_emwidth ; -chem_picture_offset := chem_emwidth ; +chem_center_offset := .5chem_emwidth ; chem_dbl_offset := .05 ; chem_bb_angle := angle(1,2chem_dbl_offset) ; chem_text_min := 0.75 ; chem_text_max := 1.25 ; -chem_dot_factor := 4 ; % *linewidth +chem_dot_factor := 2 ; % *linewidth chem_sb_pair := (0.25,0.75) ; %chem_sb_dash := dashpattern(off 0.25 on 0.5 off 0.25) ; chem_sb_pair.m := (0.25,1 ) ; %chem_sb_dash.m := dashpattern(off 0.25 on 0.75) ; chem_sb_pair.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_sb_pair.b := (0 ,1 ) ; %chem_sb_dash.b := dashpattern(on 1) ; -chem_bd_wedge := false ; % true is incorrect, but quite common... +chem_bd_wedge := true ; % according to IUPAC 2005 def chem_reset = chem_rotation := 0 ; @@ -132,6 +132,8 @@ vardef chem_init_some (suffix $) (expr e) = fi if not chem_star[$] : scaled (.5/(sind .5chem_num1)) + % carbon-carbon benzene bond length + scaled (1.4/1.54) fi ; fi ; @@ -149,7 +151,7 @@ vardef chem_init_some (suffix $) (expr e) = chem_num2 := i ; fi endfor) - scaled (2*(abs(point chem_num2+.5 of chem_b_path[$]) - chem_dbl_offset)) + scaled (2*(abs(point chem_num2+.5 of chem_b_path[$]) - 2chem_dbl_offset)) fi ; chem_r_path[$] := @@ -301,17 +303,20 @@ enddef ; chem_init_all ; % WHY does this not work unless defined and then called? - % Like most often in ConTeXt, we will trap but then silently ignore mistaken use, % unless of course the error be too harmful... % \startchemical -def chem_start_structure(expr i, l, r, t, b, rotation, unit, factor, offset, axis, rulethickness, axiscolor) = +def chem_start_structure(expr i, l, r, t, b, rotation, unit, bond, scale, offset, axis, rulethickness, axiscolor) = save chem_setting_l, chem_setting_r, chem_setting_t, chem_setting_b ; - chem_emwidth := unit ; - chem_b_length := factor * unit ; + chem_emwidth := unit ; % dynamically set for each structure. + chem_text_offset := -.3chem_emwidth ; % -.71chem_emwidth ; % 1/sqrt(2) + chem_center_offset := .5chem_emwidth ; + chem_b_length := chem_emwidth * bond * scale ; + % scale (normally 1) scales the structure but not the text. + if numeric l : chem_setting_l := -l ; fi @@ -526,6 +531,17 @@ vardef chem_set (suffix $) = % This is a fairly complicated optimization and ajustement. It took some % thinking to get right, so beware! + % And then even more time fixing a bug of a rotation +- half the symmetry + % angle of a structure depending on the scale and/or the font size + % (through chem_b_length). + + % first save the symmetry angle of the structure (as in chem_rot): + chem_num0 := if chem_stacked[$] : 3 else : 0 fi ; + chem_num9 := if chem_tetra[$] : 360 else : + abs(angle(point 0+chem_num0 of chem_b_path[$]) - + angle(point 1+chem_num0 of chem_b_path[$])) + fi ; + if (chem_adjacent<>0) and chem_star[P] and chem_star[$] : % nop chem_adjacent := 0 ; @@ -578,7 +594,8 @@ vardef chem_set (suffix $) = -((point (chem_adjacent-1) of chem_b_path[P]) chem_transformed(P)) ; fi % adjust the bond angles - chem_rotation := (chem_rotation + angle(chem_pair1)-angle(chem_pair3)) mod 360 ; + chem_num4 := (angle(chem_pair1)-angle(chem_pair3)) zmod chem_num9 ; + chem_rotation := chem_rotation + chem_num4 ; if not chem_star[$] : chem_pair4 := if chem_star[P] : @@ -663,7 +680,8 @@ vardef chem_set (suffix $) = fi endfor if not chem_front[$] : % adjust rotation - chem_rotation := (chem_rotation + angle(chem_pair1)-angle(chem_pair3)) mod 360 ; + chem_num4 := angle(chem_pair1)-angle(chem_pair3) ; + chem_rotation := (chem_rotation + chem_num4) mod 360 ; fi ; chem_t := identity chem_transformed($) ; chem_pair4 := (point chem_num3 of chem_b_path[$]) transformed chem_t ; @@ -671,6 +689,9 @@ vardef chem_set (suffix $) = currentpicture := currentpicture shifted chem_pair4 ; chem_origin := chem_origin shifted chem_pair4 ; fi + if not chem_front[$] : % adjust rotation + chem_rotation := chem_rotation zmod chem_num9 ; + fi fi chem_substituent := 0 ; fi ; @@ -798,28 +819,39 @@ vardef chem_eb@# (suffix $) (expr f, t, r, c) = % EB enddef ; vardef chem_ad@# (suffix $) (expr f, t, r, c) = % AD - if not chem_star[$] : - chem_t := identity chem_transformed($) ; - for i=f upto t : - chem_drawarrow( - ((subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]) - paralleled 2chem_dbl_offset) transformed chem_t, - r,c,) ; - endfor - fi + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_drawarrow( + ( + (subpath + if chem_star[$] : + chem_sb_pair@# of chem_r_fragment($,i) + ) paralleled 5chem_dbl_offset + else : + (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$] + ) paralleled 2chem_dbl_offset + fi + ) transformed chem_t, + r,c,) ; + endfor enddef ; vardef chem_au@# (suffix $) (expr f, t, r, c) = % AU - if not chem_star[$] : - chem_t := identity chem_transformed($) ; - for i=f upto t : - chem_drawarrow( - reverse( - (subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]) - paralleled 2chem_dbl_offset) transformed chem_t, - r,c,) ; - endfor - fi + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_drawarrow( + ((reverse + subpath + if chem_star[$] : + chem_sb_pair@# of chem_r_fragment($,i) + ) paralleled -5chem_dbl_offset + else : + (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$] + ) paralleled -2chem_dbl_offset + fi + ) transformed chem_t, + r,c,) ; + endfor enddef ; vardef chem_es@# (suffix $) (expr f, t, r, c) = % ES @@ -1004,6 +1036,15 @@ enddef ; vardef chem_hb@# (suffix $) (expr f, t, r, c) = % HB if chem_star[$] : chem_rh@#($,f,t,r,c) + else : + chem_t := identity chem_transformed($) ; + for i=f upto t : + chem_draw( + (subpath (chem_sb_pair@# shifted (i-1,i-1)) of chem_b_path[$]) + transformed chem_t, + chem_dot_factor*r,c,dashed withdots scaled ((.5chem_b_length/3)/5bp)) ; + % not symmetric - needs to be tweaked... + endfor fi enddef ; @@ -1548,9 +1589,9 @@ vardef chem_rot (suffix $) (expr d, s) = % ROT chem_rotation := 0 else : chem_num0 := if chem_stacked[$] : 3 else : 0 fi ; - chem_num1 := .5(angle(point d+chem_num0 of chem_b_path[$]) - + chem_num1 := .5(angle(point d+chem_num0 of chem_b_path[$]) - angle(point d+chem_num0-1 of chem_b_path[$])) ; - chem_rotation := (chem_rotation + s*chem_num1) mod 360 ; + chem_rotation := (chem_rotation + s*chem_num1) zmod 360 ; fi fi enddef ; @@ -1561,7 +1602,7 @@ vardef chem_mir (suffix $) (expr d, s) = % MIR if not chem_front[$] : if d=0 : % inversion if chem_mirror=origin : - chem_rotation := (chem_rotation + 180*s) mod 360 ; + chem_rotation := (chem_rotation + 180*s) zmod 360 ; else : chem_mirror := chem_mirror rotated 90 ; fi @@ -1577,7 +1618,7 @@ vardef chem_mir (suffix $) (expr d, s) = % MIR chem_num0 := -360 - chem_num0 ; fi chem_num0 := chem_num0 * s ; - chem_rotation := (chem_rotation + 2chem_num0) mod 360 ; + chem_rotation := (chem_rotation + 2chem_num0) zmod 360 ; chem_mirror := origin ; fi fi |