mcf2graph (6mar17)

git-svn-id: svn://tug.org/texlive/trunk@43416 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 102 insertions, 55 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index c2d6f991841..4fea2752498 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.10     Copyright (c) 2013-2017   Akira Yamaji
+% mcf2graph ver 4.11     Copyright (c) 2013-2017   Akira Yamaji
 %
 % Permission is hereby granted, free of charge, to any person obtaining a copy of this software
 % and associated documentation files (the "Software"), to deal in the Software without restriction,
@@ -26,11 +26,12 @@
 % Set outputformat to "png"       : mpost -s ahangle=1  FILENAME
 % Set outputformat to "svg"       : mpost -s ahangle=2  FILENAME
 % Set outputformat to MDL Molfile : mpost -s ahangle=3  FILENAME
-% Set first font only (for test)  : mpost -s ahlength=1 FILENAME
+% Set make first font only        : mpost -s ahlength=1 FILENAME
 % Set output report               : mpost -s ahlength=2 FILENAME
+% Set 'label' to use Metapost     : mpost -s ahlength=3 FILENAME
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 tracingstats:=1;
-message " This is mcf2graph ver 4.1  2017.2";
+message " This is mcf2graph ver 4.1  2017.3";
 %-------------------------------------------------------------------------------------------------
 newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,def_num,def_int,tbl_cnt;
 numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[],
@@ -40,7 +41,7 @@ picture atom_font[],str_font[],mol_stru[],save_pict;
 %-------------------------------------------------------------------------------------------------
 char_num:=str_cnt:=proc_end:=0;
 sw_numberA:=sw_numberB:=sw_mol_frame:=sw_auxout:=sw_solid:=sw_expand:=sw_font_frame:=sw_clip:=0;
-sw_atom_frame:=sw_report:=sw_MOLout:=sw_subst_off:=sw_bond_single:=sw_auxfix:=sw_label_mp:=0;
+sw_atom_frame:=sw_report:=sw_MOLout:=sw_subst_off:=sw_bond_single:=sw_auxfix:=0;
 numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; aux_max:=max_inf_num:=20;
 aux_delimiter:=";";  var1:="jobname";  tag1:="F";  var2:="char_num"; tag2:="C";
 for i=3 upto aux_max: var[i]:=tag[i]:=""; endfor
@@ -51,6 +52,7 @@ if (known green)and(known ahlength):
   mp_log_name:=jobname&"-info.aux";
   if     ahlength=1: proc_end:=1;  fi                          % first molecular only
   if     ahlength=2: sw_report:=1; def shipit = enddef; fi     % report on
+  if     ahlength=3: sw_label:=1; fi                           % use metapost label
   if     ahangle=0: def shipit = enddef;                       % No image file
   elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.1;      % PNG format
   elseif ahangle=2: outputformat:="svg";                       % SVG format
@@ -63,12 +65,15 @@ if (known green)and(known ahlength):
   def # = enddef;
   def Cp(expr s) = if known s: if s<>0: withcolor color_list[s] fi fi enddef;
   def define_pixels(text s) = enddef;
-  if sw_label_mp=0: def label = label_ext enddef; fi
+  if unknown sw_label: sw_label:=0; fi
 else: f_MP:=0;
+  string defaultfont;
+  sw_label:=0;
   def Cp(expr s) = enddef;
   def color = transform enddef;
-  def label = label_ext enddef;
   def printf expr s= message s enddef;
+  sw_label:=0;
+  def label = label_mf enddef;
   mode_setup;
 fi
 ahangle:=45; ahlength:=4;
@@ -86,8 +91,16 @@ offset_thickness#:=0.2pt#;    offset_bond_gap#:=0.3pt#;  offset_zebra_gap#:=0.1p
 offset_atom#:=0.8pt#;         offset_wedge#:=0.4pt#;     thickness_font_frame#:=0.2pt#;
 max_bond_length#:=10mm;       bond_len#:=8mm#;
 font_wd#:=30mm#;              font_ht#:=20mm#;
-labeloffset:=3bp;             default_emb_font#:=5pt#;
-%--------------------------------------------------------------------------------------------------
+%==================================================================================================
+defaultfont:="uhvr8r";          % Helvetica
+%%%%defaultfont:="ucrr8r";      % Courier
+%%%%defaultfont:="ucrb8r";      % Courier bold
+%%%%defaultfont:="utmr8r";      % Times
+defaultsize#:=8pt#;
+ext_defaultscale:=1;
+labeloffset:=3bp;
+define_pixels(defaultsize);
+%==================================================================================================
 def_emb_start:=500;      % 500  => 2499   for embedded definition    (max 2000)
 def_usr_start:=2500;     % 2500 => 2999   for user     definition    (max 500)
 def_int_start:=3000;     % 3000 => 4000   for internal definition    (max 1000)
@@ -101,7 +114,7 @@ def_com(1)(si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_);
 %--------------------------------------------------------------------------------------------------
 def parameter_list=
   sw_report,sw_numberA,sw_numberB,sw_mol_frame,sw_auxout,sw_solid,sw_expand,sw_MOLout,
-  sw_atom_frame,sw_font_frame,sw_subst_off,sw_bond_single,sw_clip,sw_label_mp,
+  sw_atom_frame,sw_font_frame,sw_subst_off,sw_bond_single,sw_clip,sw_label,
   margin_left_right,margin_top_bottom,ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,
   ratio_chain_ring,max_bond_width,ratio_bondgap_bond,ratio_zebra_black,ratio_zebragap_bond,
   ratio_wedge_bond,ratio_atomgap_atom,ratio_bond_width,font_wd#,font_ht#,labeloffset,
@@ -254,7 +267,8 @@ def FRR(expr a)(expr b)(expr c) =
 enddef;
 %==================================================================================================
 vardef $$(text t)(expr e) =
-  nA:=0; def_int:=def_int+1;
+  nA:=0;
+  def_int:=def_int+1;
   if known e:: if numeric e::
     if (e>=si)and(e<=bd_):: if e==dl:: for list==t:: PA(_dl,list) endfor
                             else:: for list==t:: PA(_set_adr,list) PA(_set_line,e) endfor fi
@@ -275,7 +289,8 @@ vardef $$(text t)(expr e) =
 enddef;
 %-------------------------------------------------------------------------------------------------
 vardef @@(text t)(expr s)=
-  nA:=0; def_int:=def_int+1;
+  nA:=0;
+  def_int:=def_int+1;
   if known s:: if numeric s::
     if (s>=H)and(s<=U)::
        for list==t::
@@ -308,12 +323,21 @@ enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def EXT(text s)=
   begingroup
-  save w,h,wd,ht,n,p,em;
+  save w,h,wd,ht,n,p,am,em,currentscale;
   pair p[];
-  use_font(default_emb_font#);
-  w:=font_wd; h:=font_ht; wd:=w-2margin_left_right; ht:=h-2margin_top_bottom;
+  em=defaultscale*defaultsize;
+  %-----------------------------------------------------------------------------------------------
+  currentscale:=defaultscale:=ext_defaultscale;
+  if sw_label=0:
+    def label = label_mf enddef;
+    use_font(defaultscale*defaultsize#)(0.12defaultscale*defaultsize#);
+  fi
+  w:=font_wd;
+  h:=font_ht;
+  wd:=w-2margin_left_right;
+  ht:=h-2margin_top_bottom;
   p0:=(margin_left_right,margin_top_bottom);
-  em:=emb_font_size;
+  aw:=atom_wd;
   n:=cntM;
   for i=1 upto n: p[i]:=posM[1][i]; endfor
   s addto mol_stru[0] also currentpicture; clearit; f_ext:=1;
@@ -322,60 +346,75 @@ enddef;
 %--------------------------------------------------------------------------------------------------
 def ext(text s)=
   begingroup
-  save wd,ht,n,l,p,zw,sp,ep,em,A,B;
+  save wd,ht,n,l,p,sp,ep,am,em,A,B,currentscale;
   numeric A[]bra,B[]ang;
   pair p[],A[],B[],sp,ep;
-  use_font(default_emb_font#);
+  em=defaultscale*defaultsize;
+  %---------------------------------------------------------------------
+  currentscale:=defaultscale:=ext_defaultscale;
+  if sw_label=0:
+    def label = label_mf enddef;
+    use_font(defaultscale*defaultsize#)(0.12defaultscale*defaultsize#);
+  fi
+  %---------------------------------------------------------------------
   wd:=mol_wd;
   ht:=mol_ht;
   l:=bond_len;
-  em:=emb_font_size;
+  aw:=atom_wd;
   p0:=(minX,minY);
-  An:=cntA; Bn:=cntB;
+  An:=cntA;
+  Bn:=cntB;
   for i=1 upto An: A[i]:=posA[i]; A[i]bra:=ang_br[i]; endfor
   for i=1 upto Bn: sp:=posA[sB[i]]; ep:=posA[eB[i]]; B[i]:=0.5[sp,ep]; B[i]ang:=angB[i]; endfor
   s addto mol_stru[cntM] also currentpicture; clearit;
   endgroup;
 enddef;
 %--------------------------------------------------------------------------------------------------
-def use_font(expr WD)=
+def use_font(expr WD)(expr PEN)=
   save_pict:=currentpicture; clearit;
   for i=1 upto 128: f_char[i]:=1; endfor
-  proc_char_setup(str_font)(WD);
-  emb_font_size#:=WD;
-  define_pixels(emb_font_size);
+  proc_char_setup(str_font)(WD)(PEN);
   currentpicture:=save_pict;
 enddef;
 %--------------------------------------------------------------------------------------------------
 def puts(expr PA)(expr STR)=
   begingroup
-  save cp; pair cp;
+  save cp;
+  pair cp;
   cp:=PA;
+  nB:=0;
+  %----------------------------------------------------------------------------------
   for i=0 upto length(STR)-1:
     nA:=ASCII(pic_c(i,STR));
-    addto currentpicture also str_font[nA] shifted (cp-(0,emb_font_size*tbl_char_dp[nA]));
-    cp:=cp+(emb_font_size*tbl_char_wd[nA],0);
+    if     nA=ASCII("_"): if nB=0: nB:=-.5; else: nB:=0; fi
+    elseif nA=ASCII("^"): if nB=0: nB:= .5; else: nB:=0; fi
+    else:
+      addto currentpicture also str_font[nA] shifted (cp+(0,em*(nB-tbl_char_dp[nA])));
+      cp:=cp+(em*tbl_char_wd[nA],0);
+    fi
   endfor
   endgroup;
 enddef;
 %--------------------------------------------------------------------------------------------------
-vardef label_ext@#(expr STR,POS) =
+vardef label_mf@#(expr STR,POS) =
   save oft,fx,fy,wds;
   pair oft,oft.lft,oft.rt,oft.top,oft.bot,oft.ulft,oft.llft,oft.urt,oft.lrt;
   wds:=0;
-  for i=0 upto length(STR)-1:
-    wds:=wds+emb_font_size*tbl_char_wd[ASCII(pic_c(i,STR))];
-  endfor
-  oft:=     (  0,  0);   fx:=0.5;     fy:=0.5;
-  oft.lft:= ( -1,  0);   fx.lft:=1;   fy.lft:=0.5;
-  oft.rt := (  1,  0);   fx.rt :=0;   fy.rt :=0.5;
-  oft.bot:= (  0, -1);   fx.bot:=0.5; fy.bot:=1;
-  oft.top:= (  0,  1);   fx.top:=0.5; fy.top:=0;
-  oft.ulft:=(-.7, .7);   fx.ulft:=1;  fy.ulft:=0;
-  oft.urt:= ( .7, .7);   fx.urt:=0;   fy.urt:=0;
-  oft.llft:=(-.7,-.7);   fx.llft:=1;  fy.llft:=1;
-  oft.lrt:= ( .7,-.7);   fx.lrt:=0;   fy.lrt:=1;
-  puts(POS+(labeloffset*oft@#)-(wds*fx@#,emb_font_size*fy@#))(STR);
+  if currentscale<>defaultscale:
+    use_font(defaultscale*defaultsize#)(0.12defaultscale*defaultsize#);
+    currentscale:=defaultscale;
+  fi
+  for i=0 upto length(STR)-1: wds:=wds+em*tbl_char_wd[ASCII(pic_c(i,STR))]; endfor
+  oft:=     (  0,  0);   fx:=0.5;      fy:=0.5;
+  oft.lft:= ( -1,  0);   fx.lft:=1;    fy.lft:=0.5;
+  oft.rt := (  1,  0);   fx.rt :=0;    fy.rt :=0.5;
+  oft.bot:= (  0, -1);   fx.bot:=0.5;  fy.bot:=1;
+  oft.top:= (  0,  1);   fx.top:=0.5;  fy.top:=0;
+  oft.ulft:=(-.7, .7);   fx.ulft:=1;   fy.ulft:=0;
+  oft.urt:= ( .7, .7);   fx.urt:=0;    fy.urt:=0;
+  oft.llft:=(-.7,-.7);   fx.llft:=1;   fy.llft:=1;
+  oft.lrt:= ( .7,-.7);   fx.lrt:=0;    fy.lrt:=1;
+  puts(POS+(labeloffset*oft@#)-(wds*fx@#,em*fy@#))(STR);
 enddef;
 %-------------------------------------------------------------------------------------------------
 def draw_vector(expr POS,ROT,THICK,LEN)=
@@ -405,10 +444,12 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)=
   if (sw_expand=1)or(sw_MOLout=1): expand_set; fi
   def_num:=def_usr_start;
   def_int:=def_int_start;
-  par_s=ASCII("{"); par_e=ASCII("}"); score_u=ASCII("_"); hat=ASCII("^");
+  par_s:=ASCII("{"); par_e:=ASCII("}"); score_u:=ASCII("_"); hat:=ASCII("^");
   cntA:=cntB:=cntP:=cntC:=0; strD[0]:=""; str_cnt:=2000; crR:=-ratio_chain_ring;
   %===============================================================================================
-  ''(0)(TX,(_term,0)); proc_bond_atom(1); if (cntP>0)and(sw_subst_off=0): ps_get(1); fi
+  ''(0)(TX,(_term,0));
+  proc_bond_atom(1);
+  if (cntP>0)and(sw_subst_off=0): ps_get(1); fi
   define_pixels(font_wd,font_ht,thickness_font_frame);
   char_use_check;
   if     sw_solid=1: bond_len#:=font_wd#*ratio_bond_width;
@@ -425,7 +466,7 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)=
     if bond_len#>max_bond_length#:
        bond_len#:=max_bond_length#; proc_size_setup; proc_skeleton; proc_scaling;  fi
   fi
-  proc_char_setup(atom_font)(atom_wd#);
+  proc_char_setup(atom_font)(atom_wd#)(bond_pen_wd#*ratio_char_bond);
   %-----------------------------------------------------------------------------------------------
   for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor
   for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor
@@ -467,7 +508,8 @@ def ps_put(expr n,p)=
 enddef;
 %-------------------------------------------------------------------------------------------------
 def ps_get(expr n)=
-  nA:=cntP; nB:=cntD[0];
+  nA:=cntP;
+  nB:=cntD[0];
   for i=n upto cntP:
     PG(_jp_atom_abs,ps_adr[i]) PG(_push,1)
     for j=1 upto op_cnt[i]: PG(op_com[i][j],op_par[i][j]) endfor
@@ -493,12 +535,12 @@ def proc_size_setup=
   zebra_gap#:=   bond_len#*ratio_zebragap_bond+offset_zebra_gap#;
   bondgap#:=     bond_len#*ratio_bondgap_bond+offset_bond_gap#;
   bond_pen_wd#:= bond_len#*ratio_thickness_bond+offset_thickness#;
-  char_pen_wd#:= bond_pen_wd#*ratio_char_bond;
-  define_pixels(bond_len,zebra_gap,wedge_wd,atom_wd,bondgap,bond_pen_wd,char_pen_wd);
+  define_pixels(bond_len,zebra_gap,wedge_wd,atom_wd,bondgap,bond_pen_wd);
 enddef;
 %-------------------------------------------------------------------------------------------------
 def proc_scaling=
-  minX:=minY:=4095.999; max_x:=max_y:=-4095.999;
+  minX:=minY:=4095.999;
+  max_x:=max_y:=-4095.999;
   for i=1 upto cntA:
     xpos:=xpart(posA[i]); ypos:=ypart(posA[i]);
     if numS[i]<>0: str_len:=nC:=nD:=0;
@@ -540,7 +582,8 @@ def proc_bond_atom(expr n)=
   for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor
   %-----------------------------------------------------------------------------------------------
   for i=n upto cntD[0]:
-  com:=comD[0][i]; par:=parD[0][i];
+  com:=comD[0][i];
+  par:=parD[0][i];
   if     com=_push: 
     if par=1: stkL[adrS]:=bondL; stkA[incr adrS]:=adrA:=cntA; stkB[adrS]:=adrB:=cntB;
     elseif par=0: temp_len:=bondL; fi
@@ -592,7 +635,8 @@ def proc_bond_atom(expr n)=
 enddef;
 %-------------------------------------------------------------------------------------------------
 def add_atom=
-  lineB[incr cntB]:=lineT; lineT:=si;
+  lineB[incr cntB]:=lineT;
+  lineT:=si;
   if lenT=crR: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=crR; fi
   if f_bra=0:  cntA:=cntA+1; sB[cntB]:=cntA; numS[cntA]:=strAT; strAT:=0;
               if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi  else: f_bra:=0; fi
@@ -808,6 +852,8 @@ Si:='("{Si}");Al:='("{Al}");Mg:='("{Mg}");Zn:='("{Zn}");As:='("{As}");Cu:='("{Cu
 Ag:='("{Ag}");Au:='("{Au}");Sn:='("{Sn}");Cl:='("{Cl}");Br:='("{Br}");Li:='("{Li}");
 Na:='("{Na}");Ca:='("{Ca}");Hg:='("{Hg}");Ni:='("{Ni}");Ti:='("{Ti}");U:='("U");
 %-------------------------------------------------------------------------------------------------
+R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}");
+%-------------------------------------------------------------------------------------------------
 plus:='("+"); minus:='("-"); HH:='("H{_2_}"); NH:='(N,*/*H); NnoH:='(); SO:='(S,//O);
 SOO :='(S,//O^-35,//O^35); CHO:='("CHO"); OH:='("OH"); COOH:='("COOH"); CH2:='("C{H_2_}");
 CH3:='("C{H_3_}"); CN:='("CN"); NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH");
@@ -847,25 +893,29 @@ char_size_set(.5)( 1)(  0)("il");
 char_size_set(.7)( 1)(.24)("pqg");
 char_size_set(.7)(.8)(  0)("acekosuvxzwry");
 char_size_set(.4)( 1)(  0)(".,:;'`");
+char_size_set( 0)( 0)(  0)("^_");
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def proc_char_setup(suffix FONT)(expr SIZE)=
+def proc_char_setup(suffix FONT)(expr SIZE)(expr PEN_WD)=
 begingroup
 save Z,aW,aH,fW,hW,hW,hH,fP,hP,vL,hL,PO,POh,sH,FD;
 pair Z[];
 %---------------------------------------------------------------
 def FD(expr c)(text s)=
   if f_char[ASCII(c)]=1:
+    fP#:=PEN_WD;
+    hP#:=0.5PEN_WD;
     aW#:=SIZE*tbl_char_wd[ASCII(c)]*(1-ratio_atomgap_atom*2);
     aH#:=SIZE*tbl_char_ht[ASCII(c)]*(1-ratio_atomgap_atom*2);
-    define_pixels(aW,aH);
+    define_pixels(fP,hP,aW,aH);
     fW:=aW-hP; hW:=.5aW; fH:=aH-hP; hH:=.5aH;
     Z01:=( 0,hP); Z02:=(hP, 0); Z03:=(hP,hP); Z04:=(aW,hP); Z05:=(fW, 0); Z08:=( 0,hH);
     Z09:=(hP,hH); Z10:=(fW,hH); Z12:=( 0,fH); Z13:=(hP,fH); Z14:=(hW,fH); Z16:=(aW,fH);
     Z18:=(hP,aH); Z19:=(hW,hP); Z20:=(hW,hH); Z06:=(hW,aH); Z07:=(hW, 0); Z11:=(hW,aW);
     Z15:=(fW,aH); Z17:=(aW,hH);
+    pickup pencircle scaled fP;
     s;
     FONT[ASCII(c)]:=
-    currentpicture shifted (ratio_atomgap_atom*atom_wd,ratio_atomgap_atom*atom_wd);
+      currentpicture shifted (ratio_atomgap_atom*atom_wd,ratio_atomgap_atom*atom_wd);
     clearit;
   fi
 enddef;
@@ -878,9 +928,6 @@ def POh= (hP,.25aH)..Z19..(fW,.25aH)..Z20..cycle enddef;
 def sH expr n= shifted (0,n) enddef;
 def SP(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef;
 %==================================================================================================
-pickup pencircle scaled char_pen_wd;
-fP:=char_pen_wd; hP:=.5char_pen_wd;
-%------------------------------------------------------------------------------------------
 FD(" ")();
 FD(".")(drawdot Z19 wpcs fP);
 FD(",")(drawdot Z19 wpcs fP; draw (hW+.5fP,hP)..(hW+.3fP,-fP)..(hW-.5fP,hP-2fP));