mcf2graph (3nov16)

git-svn-id: svn://tug.org/texlive/trunk@42429 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 93 insertions, 69 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 60b82397391..668964031b3 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.02     Copyright (c) 2013-2016   Akira Yamaji
+% mcf2graph ver 4.03     Copyright (c) 2013-2016   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,
@@ -30,20 +30,18 @@
 % Set output checklist            : mpost -s ahlength=2 FILENAME
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 tracingstats:=1;
-message " This is mcf2graph ver 4.0  2016.10";
+message " This is mcf2graph ver 4.0  2016.11";
 %-------------------------------------------------------------------------------------------------
-newinternal nA,nB,nC,nD,nE,nF,cntA,cntB,cntM,minX,minY,def_num,def_int,tbl_cnt;
-pair    posB[],posA[],posM[];
-numeric lineB[],sB[],eB[],angB[],angA[],strA[],str_wd[],lenB[],ang_br[],save_para[],
-        tbl_char_wd[],tbl_char_ht[],tbl_char_dp[],tbl_atom[],tbl_subst[][],tbl_atom_wt[],
-        comD[][],parD[][],cntD[];
-string  info[],tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter;
+newinternal nA,nB,nC,nD,nE,nF,def_num,def_int,tbl_cnt;
+numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[],
+        tbl_char_wd[],tbl_char_ht[],tbl_char_dp[];
+string  tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter;
 picture atom_font[],chem_structure;
 %-------------------------------------------------------------------------------------------------
-char_num:=str_cnt:=proc_end:=sw_numberA:=sw_numberB:=sw_mol_frame:=sw_auxout:=sw_solid:=0;
-sw_expand:=sw_font_frame:=sw_atom_frame:=sw_checklist:=sw_MOLout:=sw_subst_off:=sw_bond_single:=0;
-sw_auxfix:=sw_clip:=0;
-numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; aux_max:=20;
+char_num:=str_cnt:=proc_end:=0;
+sw_numberA:=sw_numberB:=sw_mol_frame:=sw_auxout:=sw_solid:=sw_expand:=sw_font_frame:=0;
+sw_atom_frame:=sw_checklist:=sw_MOLout:=sw_subst_off:=sw_bond_single:=sw_auxfix:=sw_clip:=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
 %=================================================================================================
@@ -81,8 +79,7 @@ ratio_char_bond:=1.5;         ratio_bondgap_bond:=0.15;  ratio_zebragap_bond:=0.
 ratio_zebra_black:=0.4;       ratio_wedge_bond:=0.12;    ratio_atomgap_atom:=0.050;
 offset_thickness#:=0.2pt#;    offset_bond_gap#:=0.3pt#;  offset_zebra_gap#:=0.1pt#;
 offset_atom#:=0.8pt#;         offset_wedge#:=0.4pt#;     thickness_font_frame#:=0.2pt#;
-max_bond_length#:=10mm;       bond_len#:=8mm#;
-max_inf_num:=12; for i:=1 upto max_inf_num: info[i]:=":"; endfor
+max_bond_length#:=10mm;    bond_len#:=8mm#;    font_wd#:=30mm#;    font_ht#:=20mm#;
 %--------------------------------------------------------------------------------------------------
 def_emb_start:=500;      % 500  => 2499   for embedded definition    (max 2000)
 def_usr_start:=2500;     % 2500 => 2999   for user     definition    (max 500)
@@ -90,9 +87,10 @@ def_int_start:=3000;     % 3000 => 4000   for internal definition    (max 1000)
 %--------------------------------------------------------------------------------------------------
 def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
 def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_chg_line,
- _dl,_N,_O,_S,_H,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_set_ang,_adj_ang,_chg_env,
- _tmp_env,_set_colorA,_set_colorB,_postA,_postB,_postC,_postD,_postE,_postF,_set_psA,_stack_reset,
- _set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop,_size_a);
+  _dl,_N,_O,_S,_H,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_set_ang,_adj_ang,
+  _chg_env,_tmp_env,_set_colorA,_set_colorB,_postA,_postB,_postC,_postD,_postE,_postF,_set_psA,
+  _stack_reset,_set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,
+  _pop,_size_a);
 def_com(1)(si,dl,dr,dm,tm,wf,wb,bd,bz,zf,zb,dt,no,ar,vf,vb,wv,nl,si_,wf_,wb_,bd_);
 %--------------------------------------------------------------------------------------------------
 def parameter_list=
@@ -100,7 +98,7 @@ def parameter_list=
   sw_atom_frame,sw_font_frame,sw_subst_off,sw_bond_single,sw_clip,
   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,
+  ratio_wedge_bond,ratio_atomgap_atom,ratio_bond_width,font_wd#,font_ht#,
   bond_len#,offset_atom#,offset_wedge#,max_bond_length#,offset_zebra_gap#,offset_bond_gap#,
   thickness_font_frame#,offset_thickness#,numberA_start,numberA_end,numberB_start,numberB_end
 enddef;
@@ -114,19 +112,31 @@ def restore_par(text t)=  nA:=0;
   forsuffixes list=t: if list<>save_para[incr nA]: list:=save_para[nA]; fi endfor enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def beginfont(text s)=
-  store_par(parameter_list); save_wd#:=font_wd#; save_ht#:=font_ht#;
+  store_par(parameter_list);
+  begingroup
+  save cntA,cntB,cntM,minX,minY,f_beginchar,numS,
+       posB,posA,posM,lineB,sB,eB,angB,angA,lenB,ang_br,info;
+  numeric lineB[],sB[],eB[],angB[],angA[],lenB[],ang_br[],numS[];
+  pair posB[],posA[],posM[];
+  string info[];
+  %------------------------------------------------------------------------------------------------
+  for i:=1 upto max_inf_num: info[i]:=":"; endfor
   f_beginchar:=inf_num:=cntM:=0;
   for list=s: info[incr inf_num]:=list; endfor
+  char_num:=char_num+1;
 enddef;
-%--------------------------------------------------------------------------------------------------
+%==================================================================================================
 def endfont=
   if (sw_font_frame=1)or(sw_font_frame=3): EXT(draw_frame((0,0),w,h,thickness_font_frame);) fi
   if (sw_font_frame=2)or(sw_font_frame=3): EXT(draw_frame(p0,wd,ht,thickness_font_frame);) fi
   if sw_font_frame=4: EXT(draw_corner(w,h,thickness_font_frame);) fi
   if (sw_auxout=1)or(sw_checklist=1)or(sw_MOLout=1): proc_calc_out; fi
-  char_num:=char_num+1; currentpicture:=chem_structure; chem_structure:=nullpicture; endchar;
+  currentpicture:=chem_structure;
+  chem_structure:=nullpicture;
+  endchar;
   clearit;
-  restore_par(parameter_list); font_wd#:=save_wd#; font_ht#:=save_ht#;
+  endgroup;
+  restore_par(parameter_list);
   if proc_end=1: scantokens("bye"); fi
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -171,7 +181,7 @@ def ''(expr k)(text s)=
         else:: comD[k][incr cntD[k]]:=_mk_bond; parD[k][cntD[k]]:=list; fi
       elseif string list:: strD[incr str_cnt]:=list;
         comD[k][incr cntD[k]]:=_set_atom; parD[k][cntD[k]]:=str_cnt;
-        if pic_c(0,list)=="{":: str_wd[str_cnt]:=1.6; else:: str_wd[str_cnt]:=1; fi
+        if pic_c(0,list)=="{":: tbl_str_wd[str_cnt]:=1.6; else:: tbl_str_wd[str_cnt]:=1; fi
       fi
     fi
   endfor
@@ -277,7 +287,7 @@ enddef;
 %--------------------------------------------------------------------------------------------------
 def ext(text s)=
   begingroup
-  save wd,ht,n,a,p; numeric a[]; pair p[]; wd:=mol_wd; ht:=mol_ht;
+  save wd,ht,n,a,l,p; numeric a[]; pair p[]; wd:=mol_wd; ht:=mol_ht; l:=bond_len;
   p0:=(minX,minY); n:=cntA; for i=1 upto n: p[i]:=posA[i]; a[i]:=ang_br[i]; endfor
   s addto chem_structure also currentpicture shifted (sftX,sftY); clearit;
   endgroup;
@@ -292,19 +302,15 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)=
        glu,sftX,sftY,xpos,ypos,str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,lenB,
        ps_adr,ps_com,op_com,op_par,op_cnt,crR,colorA,colorB;
   %-----------------------------------------------------------------------------------------------
-  numeric stkB[],stkA[],stkL[],stkM[],f_char[],ps_adr[],ps_com[],colorA[],colorB[],
-          op_com[][],op_par[][],op_cnt[];
-  %-----------------------------------------------------------------------------------------------
-  save ww,ap,am,hpt,pA,pB,pC,pT,Ls,Le,dx,j,u,pairA,pairT;
-  pair Ls,Le,pairA,pairT;
-  path pA,pB,pC,pT;
-  %-----------------------------------------------------------------------------------------------
   save PA,PAs,PP,PG;
   def PA(expr a,b)= comD[def_int][incr nA]:=a; parD[def_int][nA]:=b; enddef;
   def PAs(text t)= for list==t:: PA(xpart(list),ypart(list)) endfor enddef;
   def PP(expr a,b)= op_com[cntP][incr op_cnt[cntP]]:=a; op_par[cntP][op_cnt[cntP]]:=b; enddef;
   def PG(expr a,b)= comD[0][incr cntD[0]]:=a; parD[0][cntD[0]]:=b; enddef;
   %-----------------------------------------------------------------------------------------------
+  numeric stkB[],stkA[],stkL[],stkM[],f_char[],ps_adr[],ps_com[],colorA[],colorB[],
+          op_com[][],op_par[][],op_cnt[];
+  %-----------------------------------------------------------------------------------------------
   if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi
   if (sw_expand=1)or(sw_MOLout=1): expand_set; fi
   def_num:=def_usr_start;
@@ -336,8 +342,10 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)=
                    font_ht#:=font_ht#*((mol_ht+2margin_top_bottom)/font_ht);  fi
      beginchar(char_num,font_wd#,font_ht#,0); f_beginchar:=1;
   fi
+  %-----------------------------------------------------------------------------------------------
   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
+  %-----------------------------------------------------------------------------------------------
   for i=1 upto cntA:
     if (sw_numberA>=1)and(i>=numberA_start)and(i<=numberA_end):
        if     sw_numberA=2: nA:=i-numberA_start+1;
@@ -346,15 +354,16 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)=
        if     i<10:  draw_atom(i,posA[i],0,decimal(nA),1);
        else:         draw_atom(i,posA[i]+(-.2atom_wd,0),0,decimal(nA),1);  fi
     elseif sw_numberB>=1:
-    else:  draw_atom(i,posA[i],ang_br[i],strD[strA[i]],str_wd[strA[i]]);  fi
+    else:  draw_atom(i,posA[i],ang_br[i],strD[numS[i]],tbl_str_wd[numS[i]]);  fi
   endfor
+  %-----------------------------------------------------------------------------------------------
   sftX:=margin_left_right-minX+(w-mol_wd-2margin_left_right)*FW;
   sftY:=margin_top_bottom-minY+(h-mol_ht-2margin_top_bottom)*FH;
   posM[incr cntM]:=(minX+sftX,minY+sftY);
   if sw_mol_frame=1: ext(draw_frame(p0,wd,ht,0.2pt);) fi
   addto chem_structure also currentpicture shifted (sftX,sftY);
   clearit;
-  endgroup; % <=added ";"
+  endgroup;
 enddef;
 %-------------------------------------------------------------------------------------------------
 def ps_put(expr n,p)=
@@ -407,9 +416,9 @@ def proc_scaling=
   minX:=minY:=4095.999; max_x:=max_y:=-4095.999;
   for i=1 upto cntA:
     xpos:=xpart(posA[i]); ypos:=ypart(posA[i]);
-    if strA[i]<>0: str_len:=nC:=nD:=0;
-      for j=0 upto length(strD[strA[i]])-1:
-        nA:=ASCII(pic_c(j,strD[strA[i]]));
+    if numS[i]<>0: str_len:=nC:=nD:=0;
+      for j=0 upto length(strD[numS[i]])-1:
+        nA:=ASCII(pic_c(j,strD[numS[i]]));
         if (nA=score_u)or(nA=hat)or(nA=par_s)or(nA=par_e):
           if (nA=hat)and(nC<.5atom_wd): nC:=.5atom_wd; fi;
           if (nA=score_u)and(nD<.5atom_wd): nD:=.5atom_wd; fi;
@@ -430,8 +439,8 @@ enddef;
 def char_use_check=
   for i=1 upto 128: f_char[i]:=0; endfor
   if (sw_numberA>0)or(sw_numberB>0): for j=ASCII("0") upto ASCII("9"): f_char[j]:=1; endfor
-  else: for i=1 upto cntA: if strA[i]<>0: for j=0 upto length(strD[strA[i]])-1:
-    f_char[ASCII(pic_c(j,strD[strA[i]]))]:=1; endfor fi endfor fi
+  else: for i=1 upto cntA: if numS[i]<>0: for j=0 upto length(strD[numS[i]])-1:
+    f_char[ASCII(pic_c(j,strD[numS[i]]))]:=1; endfor fi endfor fi
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def proc_bond_atom(expr n)=
@@ -457,10 +466,10 @@ def proc_bond_atom(expr n)=
   elseif com=_jp_bond:     tempB:=getB(par); sB[cntB+1]:=sB[tempB]; f_bra:=1;
   elseif com=0or_jp_atom:  termA;  sB[cntB+1]:=getA(par); f_bra:=1;
   elseif com=_jp_atom_abs: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
-  elseif com=_chg_atom:   strA[getA(adrT)]:=parD[par][1];
-  elseif com=_N:          strA[getA(par)]:=parD[N][1];
-  elseif com=_O:          strA[getA(par)]:=parD[O][1];
-  elseif com=_S:          strA[getA(par)]:=parD[S][1];
+  elseif com=_chg_atom:   numS[getA(adrT)]:=parD[par][1];
+  elseif com=_N:          numS[getA(par)]:=parD[N][1];
+  elseif com=_O:          numS[getA(par)]:=parD[O][1];
+  elseif com=_S:          numS[getA(par)]:=parD[S][1];
   elseif com=_H:          ps_put(getA(par),H);
   elseif com=_chg_len: if par=_ring_len: bondL:=ringL;
                        elseif par=0: if lenT<>crR: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi
@@ -491,7 +500,7 @@ enddef;
 def add_atom=
   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; strA[cntA]:=strAT; strAT:=0;
+  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
   if f_end=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=f_end; f_end:=0; f_term:=1; fi
 enddef;
@@ -551,12 +560,12 @@ vardef getA(expr n)=
 vardef getB(expr n)=
  if n>=1: stkB[adrS+1]+n elseif n=0: tempB elseif n>=-999: cntB+n+1 else: stkB[adrS]+n+4095 fi
 enddef;
-def termA= if f_term=0: if f_bra=0: strA[incr cntA]:=strAT; strAT:=0;
+def termA= if f_term=0: if f_bra=0: numS[incr cntA]:=strAT; strAT:=0;
            if f_MP=1: colorA[cntA]:=0; fi else: f_bra:=0; fi f_term:=1; fi enddef;
 def termB=
   if f_term=0: if f_bra=0: ang_br[incr cntA]:=angT; else: f_bra:=0; fi f_term:=1; fi enddef;
 def proc_cyc(expr n)= add_bond(angle(posA[n]-posB[cntB+1])-angT);  enddef;
-def glu_c(expr n)=  if strA[n]<>0: nB:=angT mod 180; nC:=.5str_wd[strA[n]]*atom_wd;
+def glu_c(expr n)=  if numS[n]<>0: nB:=angT mod 180; nC:=.5tbl_str_wd[numS[n]]*atom_wd;
                     if (nB<45)or(nB>135):glu:=glu+((sind(nB)*nC)++nC);
                     else                :glu:=glu+((cosd(nB)*.5atom_wd)++.5atom_wd) fi fi
 enddef;
@@ -568,32 +577,45 @@ vardef proc_env(expr n,m,a,b)=  r:=(n mod 360);
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def draw_atom(expr n,p,r,s,WD)=
+  begingroup
+  save pA,pT,dx;
+  pair pA,pT;
+  %----------------------------------------------------------------------------------------------
   if ((r mod 360)<=90+1)or((r mod 360)>=270-1): dx:=1; else: dx:=-1; fi
-  pairT:=p-(.5atom_wd*dx*WD,.5atom_wd); u:=j:=0;
+  pT:=p-(.5atom_wd*dx*WD,.5atom_wd);
+  nE:=nC:=0;
   for i=0 upto length(s)-1:
     nB:=ASCII(pic_c(i,s));
-    if dx<0: if nB=par_s:k:=i+1;j:=1;forever:exitif pic_c(i+(incr j),s)="}";endfor fi
-             if j>0: nB:=ASCII(pic_c(k+(decr j),s)); fi fi
-    if     nB=score_u: if u=0: u:=-.5; else:u:=0; fi;
-    elseif nB=hat:     if u=0: u:= .5; else:u:=0; fi;
+    if dx<0: if nB=par_s:k:=i+1; nC:=1; forever:exitif pic_c(i+(incr nC),s)="}";endfor fi
+             if nC>0: nB:=ASCII(pic_c(k+(decr nC),s)); fi
+    fi
+    if     nB=score_u: if nE=0: nE:=-.5; else: nE:=0; fi;
+    elseif nB=hat:     if nE=0: nE:= .5; else: nE:=0; fi;
     elseif (nB<>par_s)and(nB<>par_e):
-      nA:=atom_wd*tbl_char_wd[nB]; pairA:=pairT+(.5*((dx-1)*nA),u*atom_wd);
-      if sw_atom_frame=1: draw_frame(pairA,nA,atom_wd,0.1pt); fi
+      nA:=atom_wd*tbl_char_wd[nB];
+      pA:=pT+(.5*((dx-1)*nA),nE*atom_wd);
+      if sw_atom_frame=1: draw_frame(pA,nA,atom_wd,0.1pt); fi
       if (sw_numberA>=1)or(sw_numberB>=1):
-        erase fill unitsquare xscaled nA yscaled atom_wd shifted pairA wpcs 0.01pt; fi
+        erase fill unitsquare xscaled nA yscaled atom_wd shifted pA wpcs 0.01pt; fi
       addto currentpicture also atom_font[nB]
-         shifted (pairA-(0,atom_wd*tbl_char_dp[nB])) Cp(colorA[n]);
-      pairT:=pairT+(nA*dx,0);
+         shifted (pA-(0,atom_wd*tbl_char_dp[nB])) Cp(colorA[n]);
+      pT:=pT+(nA*dx,0);
     fi
   endfor
+  endgroup
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def draw_bond(expr n,BP,EP,ANG,LN)=
+  begingroup
+  save ww,ap,am,hpt,Ls,Le,pA,pB,pC,pT;
+  pair Ls,Le;
+  path pA,pB,pC,pT;
+  %----------------------------------------------------------------------------------------------
   nC:=length(posA[EP]-posA[BP]);
   if (nC>0)and(LN<>0):
     ww:=wedge_wd; hpt:=.5bond_pen_wd; ap:=ANG+90; am:=ANG-90;
     if sw_numberB>=1: clipping(0,0,posA[BP],posA[EP],nC);
-    else: clipping(strA[BP],strA[EP],posA[BP],posA[EP],nC); fi
+    else: clipping(numS[BP],numS[EP],posA[BP],posA[EP],nC); fi
     pickup pencircle scaled bond_pen_wd;
     if known colorB[n]: nB:=colorB[n]; fi
     %---------------------------------------------------------------------------------------------
@@ -628,6 +650,7 @@ def draw_bond(expr n,BP,EP,ANG,LN)=
         else:                nB:=n; fi
         draw_atom(n,.5[posA[BP],posA[EP]],0,decimal(nB),1); fi
   fi
+  endgroup
 enddef;
 %-------------------------------------------------------------------------------------------------
 def draw_wv=  nB:=3bond_pen_wd; nA:=nB/length(Le-Ls);
@@ -653,12 +676,12 @@ def cut_off(expr p,w,h,s)=
 def clipping(expr SA,SB,PA,PB,LEN)=
   pT:=PA--PB; nA:=0.6atom_wd/LEN;
   if (SA=0)and(SB=0): Ls:=PA; Le:=PB; pA:=pB:=pT; pC:=0.1[PA,PB]--0.1[PB,PA];
-  elseif SA=0: Ls:=PA; Le:=cut_off(pT,atom_wd*str_wd[SB],atom_wd,PB); 
+  elseif SA=0: Ls:=PA; Le:=cut_off(pT,atom_wd*tbl_str_wd[SB],atom_wd,PB); 
      pA:=Ls--Le; pB:=Ls--nA[PB,PA]; pC:=0.1[PA,PB]--Le;
-  elseif SB=0: Ls:= cut_off(pT,atom_wd*str_wd[SA],atom_wd,PA); Le:=PB;
+  elseif SB=0: Ls:= cut_off(pT,atom_wd*tbl_str_wd[SA],atom_wd,PA); Le:=PB;
      pA:=Ls--Le; pB:=nA[PA,PB]--Le; pC:=Ls--(0.1)[PB,PA];
-  else: Ls:=cut_off(pT,atom_wd*str_wd[SA],atom_wd,PA);
-        Le:=cut_off(pT,atom_wd*str_wd[SB],atom_wd,PB);
+  else: Ls:=cut_off(pT,atom_wd*tbl_str_wd[SA],atom_wd,PA);
+        Le:=cut_off(pT,atom_wd*tbl_str_wd[SB],atom_wd,PB);
         pB:=nA[PA,PB]--nA[PB,PA]; pC:=pA:=Ls--Le; fi
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -695,7 +718,8 @@ CCl3:='(/Cl,/Cl^60,60,Cl);CBr3:='(/Br,/Br^60,60,Br);O_H:='(O,!,H);CO_H:='(//O,!,
 CO_OH:='(//O,!,O,!,H); C_N:='(!~tm,N); N_HH:='(N,/H,60,H); N_OO:='(N,//O,60~dm,O);
 S_H:='(S,!,H); N_H:='(N,/H); C_HHH:='(/H,/H^60,60,H);
 %--------------------------------------------------------------------------------------------------
-def expand_set=  save CH,NH,NO,OH,CHO,COOH,CN,SH;
+def expand_set=
+  save CH,NH,NO,OH,CHO,COOH,CN,SH;
   CH3:=C_HHH; NH:=N_H; NH2:=N_HH; NO2:=N_OO; OH:=O_H; CHO:=CO_H; COOH:=CO_OH; CN:=C_N; SH:=S_H;
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -835,8 +859,8 @@ vardef fixed_l(expr n)(expr s)= s&(substring(0,n-length(s)) of blank_str) enddef
 vardef fdr(expr n)(expr s)=fixed_r(n)(decimal(s)) enddef;
 def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s&" !!!"; enddef;
 def B_check(expr s)(expr t)(expr n)=
-  if strD[strA[s]]=t: if bond_cnt>n:
-    warning(fdr(4)(s)&" ["&strD[strA[s]]&"] has "&fdr(3)(bond_cnt)&" bonds"); fi fi
+  if strD[numS[s]]=t: if bond_cnt>n:
+    warning(fdr(4)(s)&" ["&strD[numS[s]]&"] has "&fdr(3)(bond_cnt)&" bonds"); fi fi
 enddef;
 vardef stripP(expr a)=if length(a)=4: substring (1,3) of a else: a fi enddef;
 %==================================================================================================
@@ -896,16 +920,16 @@ def proc_calc_out=
                        elseif lineB[j]=0: bondC[j]:=0; else: bondC[j]:=1; fi
                        if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi endfor
     Bcnt[i]:=bond_cnt;
-    if strD[strA[i]]="": strD[strA[i]]:="C"; fi
-    if strD[strA[i]]="C": if bond_cnt<4: hide_H:=hide_H+(4-bond_cnt); fi fi
+    if strD[numS[i]]="": strD[numS[i]]:="C"; fi
+    if strD[numS[i]]="C": if bond_cnt<4: hide_H:=hide_H+(4-bond_cnt); fi fi
     B_check(i)("C")(4); B_check(i)("H")(1);    B_check(i)("O")(2);
     B_check(i)("F")(1); B_check(i)("{Cl}")(1); B_check(i)("Br}")(1);
     for j=1 upto tbl_cnt:
-      if strD[strA[i]]=tbl_atom_str[j]:
+      if strD[numS[i]]=tbl_atom_str[j]:
         if tbl_atom[j]=0: sumA[j]:=sumA[j]+1;
         else: for k=1 upto tbl_atom[j]: sumA[tbl_subst[j][k]]:=sumA[tbl_subst[j][k]]+1; endfor fi
         knownA:=1; fi  endfor
-    if knownA=0: warning(" Unknown Str("&strD[strA[i]]&") is used "&decimal(i)); fi
+    if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi
   endfor
   sumA[2]:=sumA[2]+hide_H;
   for i=1 upto tbl_cnt:
@@ -946,7 +970,7 @@ def proc_checklist_out=  nA:=0;
           " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H ="&fdr(3)(hide_H);
   message "%-----------------------------------< atom >< bond >-------";
   for i=1 upto cntA: message "%  "&fdr(3)(i)&"  ("&fdr(10)(xpart(posA[i])/bond_len)&" ) ("&
-     fdr(10)(ypart(posA[i])/bond_len)&" )  "&fixed_l(8)(strD[strA[i]])&"  "&fdr(3)(Bcnt[i]);
+     fdr(10)(ypart(posA[i])/bond_len)&" )  "&fixed_l(8)(strD[numS[i]])&"  "&fdr(3)(Bcnt[i]);
   endfor
   message "%Bond list---------------------------------------------------------";
   for i=1 upto cntB: if lineB[i]<>0: message "% "&fdr(3)(incr nA)&" "&fdr(3)(sB[i])&
@@ -972,7 +996,7 @@ def proc_MOLfile_out=
   printf ""; printf "  -MCFtoMOL- "&fixed_l(20)(info[1]); printf "";
   printf fdr(3)(cntA)&fdr(3)(cntB)&"  0  0  0  0  0  0  0  0999 V2000";
   for i=1 upto cntA: printf fdr(10)(xpart(posA[i])/bond_len)& fdr(10)(ypart(posA[i])/bond_len)&
-           fdr(10)(0)&" "&fixed_l(2)(stripP(strD[strA[i]]))&"  0  0  0  0"; endfor
+           fdr(10)(0)&" "&fixed_l(2)(stripP(strD[numS[i]]))&"  0  0  0  0"; endfor
   for i=1 upto cntB: if lineB[i]<>0:
     if     (lineB[i]=dl)or(lineB[i]=dr)or(lineB[i]=dm): nA:=2;
     elseif lineB[i]=tm: nA:=3;