mcf2graph (11feb21)

git-svn-id: svn://tug.org/texlive/trunk@57714 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 142 insertions, 188 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index af136209e34..0ebece8405f 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.56     Copyright (c) 2013-2021   Akira Yamaji
+% mcf2graph ver 4.57     Copyright (c) 2013-2021   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,
@@ -37,12 +37,12 @@
 % Set to use plain.mp (label,arrow,atom)     : mpost -s labeloffset=2  FILENAME
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 tracingstats:=1;
-message "* This is mcf2graph ver 4.56  2021.01";
+message "* This is mcf2graph ver 4.57  2021.02.11";
 %-------------------------------------------------------------------------------------------------
 newinternal cntA,cntB,cntM,minX,minY,maxX,maxY,sftX,sftY,com,par,envT,envB,lenT,lineT,angT,rotT,
             crR,nA,nB,nC,nD,nE,nF,nN,nP,nU,nP,nL,nR,nS,nW,xpos,ypos,markA,markB,saveA,saveB,bondL;
 numeric save_num[],comD[][],parD[][],adrD[][],cntD[],tbl_atom[],tbl_group[][],f_char[],
-        tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[],
+        tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],addA[],add_rot[],chargeA[],
         com_group[][],par_group[][],cnt_group[],colorA[],colorB[],sumA[],bondC[],hideH[],
         lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[];
 string  info[],save_str[],tbl_atom_str[],strD[],tag[],out_file_name,out_file_aux,
@@ -191,8 +191,8 @@ def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; e
 def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,
   _chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,_set_colorA,_set_colorB,
   _group_si,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_size_atom,_numeric,
-  _jump_at,_connect_at,_set_and,_chg_and,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,
-  _group_s,_group_e,_rest,
+  _jump_at,_set_add,_chg_add,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,
+  _group_s,_group_e,_rest,_charge,
   si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,si_,dl_,dr_,dm_,wf_,wb_,zf_,zb_,wv_,bd_);
 %--------------------------------------------------------------------------------------------------
 def parameter_list=
@@ -319,38 +319,29 @@ def endfont=
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def set_def_MC=
-  save /,//,/*,*/,**,*/*,~,^,',`,``,<,>,&,:,=,\,\\,*\,\*,*\*,@,#,@#,$,
-       {,},|,||,|||,|=,=|,|<,>|,|<<,>>|,:|,_,d,w,z,CP,CPe,CPx,inside_def_MC;
+  save /,//,/*,*/,**,*/*,~,^,',`,<,>,&,:,=,\,\\,*\,\*,*\*,@,$,&,#,##,{,},|,||,_,inside_def_MC;
   inside_def_MC:=1;
-  _:=Me; d:=db; w:=wf; z:=zf;
+  _:=Me;
   tertiarydef a=b == if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef; 
   tertiarydef a:b == if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef;
-  def { == read_number( enddef; let } == );
-  def &primary s == (_set_and,ASCII(s)) enddef;
-  vardef $primary a == a-4095 enddef;
-  def <primary n  == (_rot_ang,n) enddef;
-  def ``primary n == (_chg_len,n) enddef;
+  def { == read_number( enddef; let } == ); def <primary n  == (_rot_ang,n) enddef;
   tertiarydef a^b == if known b:: (_tmp_rot,b),a  else:: _nop,a fi enddef;
   tertiarydef a`b == if known b:: (_tmp_len,b),a  else:: _nop,a fi enddef;
   tertiarydef a~b == if known b:: (_tmp_line,b),a else:: _nop,a fi enddef;
   tertiarydef a>b == if known b:: (_tmp_env,b),a  else:: _nop,a fi enddef;
-  def #  == _connect_at enddef; def @  == _jump_at enddef; primarydef a@#b == a:@,b:# enddef;
-  def \  ==  @,0 enddef; def \\ == \~dm enddef; def *\ == \~wf enddef; def \* == \~zf enddef;
+  def @primary n == (_jp_atom,n) enddef; def &primary n == (_cyc,n) enddef;
+  def \  == 0 enddef; def \\ == \~dm enddef; def *\ == \~wf enddef; def \* == \~zf enddef;
   def *\* == \~wv enddef;
-  def |  == (_com,_mark) enddef;   def || == (_com,_moff) enddef; def ||| == (_com,_term) enddef;
-  def |< == (_com,_len_s) enddef;  def >| == (_com,_len_e) enddef;
-  def |<< == (_com,_len_ss) enddef; def >>| == (_com,_len_ee) enddef;
-  def |=primary n == |<,(_chg_len,n) enddef; def =| == >| enddef; def :| == (_com,_rest) enddef;
+  def |  == (_com,_mark) enddef; def || == (_com,_moff) enddef;
+  def #primary n == (_com,_len_s),(_chg_len,n) enddef; def ## == (_com,_len_e) enddef;
   def /secondary n  == if known n:: (_group_si,n) else:: _nop fi enddef;
-  def //secondary n == /n~dm enddef;  def */secondary n  == /n~wf enddef;
-  def /*secondary n == /n~zf enddef;  def */*secondary n == /n~wv enddef;
-  def **secondary n == /n~nb enddef;
-  vardef '(text TXT)== read_mcf(incr parts_cnt)(|,``crR,TXT,:|); parts_cnt enddef;
-  def CP  == com_par enddef;
-  def CPe == com_par_ex(0) enddef;
-  def CPx == com_par_ex(1) enddef;
+  def //secondary n == /n~dm enddef; def */secondary n  == /n~wf enddef;
+  def /*secondary n == /n~zf enddef; def */*secondary n == /n~wv enddef;
+  def **secondary n == /n~nb enddef; vardef $primary a == a-4095 enddef;
+  vardef '(text TXT)==read_mcf(incr parts_cnt)(|,#crR,TXT,##,(_com,_rest)); parts_cnt enddef;
 enddef;
 %-------------------------------------------------------------------------------------------------
+def CP == com_par enddef; def CPe == com_par_ex(0) enddef; def CPx == com_par_ex(1) enddef;
 vardef '(text TXT)= parts_cnt:=parts_cnt+1; read_mcf(parts_cnt)(TXT); parts_cnt enddef;
 %=================================================================================================
 def read_mcf(expr n)(text TXT)=
@@ -371,8 +362,12 @@ def read_mcf(expr n)(text TXT)=
         else:: nCP:=nCP+1; comD[n][nCP]:=_mk_bond; parD[n][nCP]:=list;
         fi
       elseif string list::
-        str_cnt:=str_cnt+1; strD[str_cnt]:=list;
-        nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt;
+        if (list=="+")or(list=="-")::
+          nCP:=nCP+1; comD[n][nCP]:=_set_add; parD[n][nCP]:=ASCII(list);
+        else::
+          str_cnt:=str_cnt+1; strD[str_cnt]:=list;
+          nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt;
+        fi
       fi
     else:: message "unknown command in "AND decimal(n);
     fi
@@ -440,8 +435,6 @@ vardef change_bond(expr a,b) =
                                    CP(_set_adr,-4) CP(_set_line,dl)
     elseif b==Ph2:: fuse_ring(a,6) CP(_set_adr,-1) CP(_set_line,dl)
                       CP(_set_adr,-3) CP(_set_line,dl) CP(_set_adr,-5) CP(_set_line,dl)
-    elseif b==_jump_at::    CP(_jp_bond,a)
-    elseif b==_connect_at:: CP(_cyc_sB,a)
     elseif comD[b][1]==_fuse::
       if      comD[b][2]<=6::                      fuse_ring_bonds(a,parD[b][1],comD[b][2])
       elseif (comD[b][2]>=11)and(comD[b][2]<=15):: fuse_ring_size(a,parD[b][1],comD[b][2])
@@ -461,7 +454,7 @@ vardef change_atom(expr a,b)=
   nCP:=0;
   if numeric b::
     if (b GT parts_emb_start)and(b<=parts_atom_end):: CPe(a)(_chg_atom,b)
-    ef b==NH::  CPe(a)(_chg_atom,N) CP(_tmp_line,nl)
+    ef b==NH::  CPe(a)(_chg_atom,N) if NH<>xNH:: CP(_tmp_line,nl) fi
                 CP(_com,_group_s) CPx(a)(_group_si,H) CP(_com,_group_e)
     ef b==N!::  CPe(a)(_chg_atom,N) CP(_com,_group_s) CPx(a)(_group_si,_) CP(_com,_group_e)
     ef b==N!2:: CPe(a)(_chg_atom,N) CP(_com,_group_s) CPx(a)(_group_si,!) CP(_com,_group_e)
@@ -472,14 +465,10 @@ vardef change_atom(expr a,b)=
                 CP(_tmp_line,dm) CP(_tmp_rot,-35) CPx(a)(_group_si,O) CP(_com,_group_e)
     ef b==SO::  CPe(a)(_chg_atom,S) CP(_com,_group_s) CP(_tmp_line,dm) 
                 CPx(a)(_group_si,O) CP(_com,_group_e)
-    ef b==_jump_at:: CP(_jp_atom,a)
-    ef b==_connect_at:: CP(_cyc,a)
-    fi
-  ef pair b::
-    if xpart(b)==_set_and:: CP(_set_and,ypart(b)) CP(_chg_and,a)
-    else::                  CP(_com,_group_s) CPx(a)(xpart(b),ypart(b)) CP(_com,_group_e)
     fi
-  ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC)
+  ef pair b::   CP(_com,_group_s) CPx(a)(xpart(b),ypart(b)) CP(_com,_group_e)
+  ef string b:: CP(_com,_group_s) CP(_set_add,ASCII(b)) CP(_chg_add,a) CP(_com,_group_e)
+  ef color b::  color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC)
   fi
   cntD[parts_int]:=nCP;
   parts_int  %------- Retern value -------
@@ -740,21 +729,21 @@ enddef;
 %-------------------------------------------------------------------------------------------------
 def MC(text TXT)=
   begingroup
-  save f_bra,strAT,cnt_group,temp_lenE,temp_lenF,temp_cntB,f_end,f_term,f_at,f_lineT,f_rotT,
+  save f_bra,strAT,cnt_group,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,
        f_lenT,f_envT,sA,factor,m_wd,m_ht,temp_p,defaultsize,defaultscale;
   string sA;
   pair temp_p;
   %-----------------------------------------------------------------------------------------------
   if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi
-  if (sw_expand=1)or(sw_mol_out>=1): expand_set; fi
-  cntA:=cntB:=cnt_group:=cntC:=0; strD[0]:="C"; str_cnt:=2000; crR:=-ratio_chain_ring;
+  if (sw_expand=1)or(sw_mol_out>=1): expand_set; crR:=1; else: crR:=-ratio_chain_ring; fi
+  cntA:=cntB:=cnt_group:=cntC:=0; strD[0]:="C"; str_cnt:=2000;
   %-----------------------------------------------------------------------------------------------
   font_wd:=xpart(fsize);
   font_ht:=ypart(fsize);
   margin_lr:=xpart(fmargin);
   margin_tb:=ypart(fmargin);
   %===============================================================================================
-  read_mcf(0)(TXT,|||);
+  read_mcf(0)(TXT,(_com,_term));
   proc_bond_atom(0)(1);
   if (cnt_group>0)and(sw_group_off=0): read_group(0)(1); fi
   char_use_check;
@@ -777,28 +766,24 @@ def MC(text TXT)=
         else:              factor:=((font_wd-2margin_lr)*xpart(msize))/mol_wd;
         fi
       fi
-      exitif (factor>=1-eps)and(factor<=1+eps);
-      blen:=blen*factor;
-      proc_size_setup;
+      exitif (factor>=1-eps)and(factor<=1+eps); blen:=blen*factor; proc_size_setup;
     endfor
-    if blen>max_blength:
-       blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling;
-    fi
+    if blen>max_blength: blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling; fi
   fi
-  %-draw atom--------------------------------------------------------------------------------------
+  %-draw atom-------------------------------------------------------------------------------------
   if (sw_numberA=0)and(sw_numberB=0): for i=1 upto cntA: draw_atom(i); endfor fi
-  %-draw charge------------------------------------------------------------------------------------
+  %-draw add to atom------------------------------------------------------------------------------
   for i=1 upto cntA:
-    if andA[i]<>0:
-      sA:=char(andA[i]); nA:=angX[i]+and_rot[i]; nC:=nA mod 90;
+    if addA[i]<>0:
+      sA:=char(addA[i]); nA:=angX[i]+add_rot[i]; nC:=nA mod 90;
+      if sA="+": chargeA[i]:=1; elseif sA="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi
       if numS[i]=0: nB:=.5atom_wd;
-      else:         nB:=.85atom_wd+iif(nC<45,sind(nC),cosd(nC))*.5atom_wd;
+      else:         nB:=.85wdA[i]+iif(nC<45,sind(nC),cosd(nC))*.5wdA[i];
       fi
       temp_p:=sfrt(posA[i]-(.35atom_wd,.35atom_wd),nB,nA);
       draw_char(sA,temp_p,atom_wd,bond_pen_wd*ratio_char_bond,0);
-    else: sA:="";
+    else: chargeA[i]:=0;
     fi
-    if sA="+": chargeA[i]:=1; elseif sA="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi
   endfor
   %-draw bond-------------------------------------------------------------------------------------
   for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i); fi endfor
@@ -950,12 +935,12 @@ def char_use_check=
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def proc_bond_atom(expr a)(expr n)=
-  f_bra:=f_end:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
+  f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
   bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si;
-  andAT:=markA:=markB:=saveA:=saveB:=0;
+  addAT:=markA:=markB:=saveA:=saveB:=0;
   %-----------------------------------------------------------------------------------------------
   for i=n upto cntD[a]: com:=comD[a][i]; par:=parD[a][i];
-  if com=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi  add_atom;
+  if com=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom(0);
   ef com=_set_adr: adrT:=par;
   ef com=_com: if par=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
                ef par=_rest: markA:=saveA; markB:=saveB;
@@ -982,28 +967,29 @@ def proc_bond_atom(expr a)(expr n)=
   ef com=_set_line: lineB[getB(adrT)]:=par;
   ef com=_tmp_line: lineT:=par;
   ef com=_tmp_rot:  rotT:=par;
-  ef com=_cyc:      f_end:=getA(par); check_adrA(f_end); add_atom;
-  ef com=_cyc_eB:   f_end:=eB[getB(par)]; add_atom;
-  ef com=_cyc_sB:   f_end:=sB[getB(par)]; add_atom;
+  ef com=_cyc:      check_adrA(getA(par)); add_atom(getA(par));
+  ef com=_cyc_eB:   add_atom(eB[getB(par)]);
+  ef com=_cyc_sB:   add_atom(sB[getB(par)]);
   ef com=_chg_env:  envB:=par;
   ef com=_tmp_env:  envT:=par;
   ef com=_set_colorA: colorA[getA(adrT)]:=par;
   ef com=_set_colorB: colorB[getB(adrT)]:=par;
-  ef com=_set_and:    andAT:=par;
-  ef com=_chg_and:    andA[getA(par)]:=andAT; andAT:=0; if rotT<>0: and_rot[getA(par)]:=rotT; fi
+  ef com=_set_add: addAT:=par;
+  ef com=_chg_add: addA[getA(par)]:=addAT; addAT:=0; if rotT<>0: add_rot[getA(par)]:=rotT; fi
   else:
   fi
   endfor
 enddef;
 %-------------------------------------------------------------------------------------------------
-def add_atom=
+def add_atom(expr n)=
   cntB:=cntB+1; lineB[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;
-               andA[cntA]:=andAT; andAT:=strAT:=and_rot[cntA]:=0;
-               if rotT<>0: and_rot[cntA]:=rotT; rotT:=0; fi
-               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
+               addA[cntA]:=addAT; addAT:=strAT:=add_rot[cntA]:=0;
+               if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi
+               if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi
+  else: f_bra:=0; fi
+  if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi
 enddef;
 %--------------------------------------------------------------------------------------------------
 def check_adrA(expr n)=
@@ -1012,20 +998,20 @@ enddef;
 def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def proc_skeleton(expr a)=
-  markA:=markB:=cntA:=cntB:=f_end:=f_bra:=rotT:=f_term:=0;
+  markA:=markB:=cntA:=cntB:=f_bra:=rotT:=f_term:=0;
   envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; lineT:=si; angT:=mangle;
   angA[0]:=angB[0]:=angX[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
   %-----------------------------------------------------------------------------------------------
   for i=1 upto cntD[a]: com:=comD[a][i]; par:=parD[a][i];
-  if com=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
+  if com=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par,1);
   ef com=_com: if par=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
                ef par=_rest: markA:=saveA; markB:=saveB;
                ef par=_moff: markA:=markB:=0; ef par=_term: termB;
                ef par=_group_e: lineT:=si; lenT:=crR; rotT:=envT:=0; fi
-  ef com=_jp_bond: termB; nA:=getB(par); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0;
+  ef com=_jp_bond: termB; nA:=getB(par);   posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0;
   ef com=_jp_atom: termB; adrT:=getA(par); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0;
   ef com=_jp_absA: adrT:=par; posBs:=posA[adrT];
-                    angT:=angX[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
+                   angT:=angX[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
   ef com=_adj_ang:  if (angT<40)or(angT>320): angT:=0;
                     ef angT<140: angT:=90; ef angT<220: angT:=180; else: angT:=270; fi
   ef com=_rot_ang:  angT:=(angT+par) mod 360;
@@ -1033,49 +1019,44 @@ def proc_skeleton(expr a)=
   ef com=_group_si: rotT:=0;
   ef com=_chg_env: envB:=par;
   ef com=_tmp_env: envT:=par;
-  ef com=_cyc:     f_end:=1; proc_cyc(getA(par));
-  ef com=_cyc_sB:  f_end:=1; proc_cyc(sB[getB(par)]);
-  ef com=_cyc_eB:  f_end:=1; proc_cyc(eB[getB(par)]);
+  ef com=_cyc:     add_bond(angle(posA[getA(par)]-posBs)-angT,0);
+  ef com=_cyc_sB:  add_bond(angle(posA[sB[getB(par)]]-posBs)-angT,0);
+  ef com=_cyc_eB:  add_bond(angle(posA[eB[getB(par)]]-posBs)-angT,0);
   else:
   fi
   endfor
 enddef;
 %-------------------------------------------------------------------------------------------------
-def add_bond(expr ROT)=
-  if ROT=_arg_ang:
-    if cntB=0: angT:=(angT-180) mod 360; nA:=180;
-    else:
-      nB:=(angT mod 360);
-      if envB>=parts_emb_start: nA:=parD[envB][cntB-temp_cntB+2];
-      else:
-        if envB=hz:
-          if nB=0:nA:= 60;ef nB<=90:nA:=-60;ef nB<=180:nA:= 60;ef nB<270:nA:=-60;else:nA:= 60; fi
-        ef envB=vt:
-          if nB=0:nA:=-60;ef nB<90: nA:= 60;ef nB<=180:nA:=-60;ef nB<=270:nA:=60;else:nA:=-60; fi
-        ef (envB>=-180)and(envB<=180): nA:=envB;
-        fi
-      fi
-    fi
-  else: nA:=ROT;
-  fi
+def add_bond(expr ROT,FLG)=
+  if ROT=_arg_ang: nA:=arrange_ang(angT mod 360); else: nA:=ROT; fi
   if f_bra=0:
     adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT;
     angX[cntA]:=(angT+nA/2+iif(nA>=0,-90,90)) mod 360;
   else: f_bra:=0;
   fi
-  angB[cntB+1]:=angT:=(angT+nA) mod 360;
-  if f_end=0:
-    if lenB[cntB+1]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT);
+  cntB:=cntB+1; angB[cntB]:=angT:=(angT+nA) mod 360;
+  if FLG=1:
+    if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT);
     else:
-      nA:=lenB[cntB+1];
+      nA:=lenB[cntB]; 
       if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA); else: nB:=0; fi
       posBe:=sfrt(posBs,nA*blen+nB,angT);
     fi
     posA[cntA+1]:=posBe; f_term:=0;
+  else: f_term:=1;
+  fi
+  posBs:=posBe;
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef arrange_ang(expr n)=
+  if cntB=0: angT:=(angT-180) mod 360; 180
   else:
-    f_end:=0; f_term:=1;
+    if    envB>=parts_emb_start: parD[envB][cntB-temp_cntB+2]
+    else: if envB=hz: if n=0: 60 ef n<=90:-60 ef n<=180: 60 ef n<270: -60 else: 60 fi
+          ef envB=vt: if n=0:-60 ef n<90:  60 ef n<=180:-60 ef n<=270: 60 else:-60 fi
+          ef abs(envB)<=180: envB fi
+    fi
   fi
-  cntB:=cntB+1; posBs:=posBe;
 enddef;
 %=================================================================================================
 vardef getA(expr n)= if n>=0: markA+n ef n>=-999: cntA+n+1 else: n+4095 fi enddef;
@@ -1084,8 +1065,8 @@ vardef getB(expr n)= if n>=0: markB+n ef n>=-999: cntB+n+1 else: n+4095 fi endde
 def termA=
   if f_term=0:
     if f_bra=0:
-      cntA:=cntA+1; numS[cntA]:=strAT; andAT:=strAT:=and_rot[cntA]:=andA[cntA]:=0;
-      if rotT<>0: and_rot[cntA]:=rotT; rotT:=0; fi
+      cntA:=cntA+1; numS[cntA]:=strAT; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
+      addAT:=strAT:=rotT:=0;
       if f_MP=1: colorA[cntA]:=0; fi
     else: f_bra:=0;
     fi
@@ -1094,11 +1075,9 @@ def termA=
 enddef;
 %-------------------------------------------------------------------------------------------------
 def termB=
- if f_term=0: if f_bra=0: cntA:=cntA+1; angX[cntA]:=angT mod 360; else:f_bra:=0; fi f_term:=1; fi
+  if f_term=0: if f_bra=0:cntA:=cntA+1; angX[cntA]:=angT mod 360; else:f_bra:=0; fi f_term:=1; fi
 enddef;
 %-------------------------------------------------------------------------------------------------
-def proc_cyc(expr n)= add_bond(angle(posA[n]-posBs)-angT);  enddef;
-%-------------------------------------------------------------------------------------------------
 vardef glu_atom(expr NUM)=
  if numS[NUM]<>0: nE:=angT mod 90; nF:=0.5atom_wd;(iif(nE<45,sind(nE),cosd(nE))*nF)++nF else: 0 fi
 enddef;
@@ -1407,7 +1386,7 @@ vardef fdl(expr n)(expr s)=fixed_l(n)(decimal(s)) enddef;
 def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s; enddef;
 %-------------------------------------------------------------------------------------------------
 def warning_bond(expr a)=
-  if andA[a]=0:
+  if addA[a]=0:
     warning("A"&decimal(a)&" ( "&fixed_l(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds");
   fi
 enddef;
@@ -1419,7 +1398,9 @@ vardef cut_paren(expr ATOM)=
   if (length(ATOM)>=4)and(ATOM<>"COOH"):
     for i=0 upto length(ATOM)-1:
       temp_c:=subc(i,ATOM);
-      if (temp_c<>"{")and(temp_c<>"}")and(temp_c<>"_")and(temp_c<>"^"): temp_s:=temp_s&temp_c; fi
+      if (temp_c<>"{")and(temp_c<>"}")and(temp_c<>"_")and(temp_c<>"^")
+                      and(temp_c<>"+")and(temp_c<>"-"):
+        temp_s:=temp_s&temp_c; fi
     endfor
     temp_s
   else: ATOM
@@ -1433,9 +1414,6 @@ def proc_calc=
   nE:=parts_emb_start;
   for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
   for i=1 upto cntA:
-    if     (numS[i]>str_plus)and(numS[i]<=str_minus):      chargeA[i]:=1;
-    elseif (numS[i]>str_minus)and(numS[i]<=str_minus_end): chargeA[i]:=-1;
-    fi
     knownA:=bond_cnt:=0;
     nS:=numS[i];
     for j=1 upto cntB:
@@ -1502,9 +1480,9 @@ def proc_calc=
   else:      num_MW:=cen_MW; cal_MW:=fdr(6)(cen_MW)&"*100"; fi
   if cen_MI<40: cal_MI:=substring (0,10) of decimal(num_MI);
   else:      num_MI:=cen_MI; cal_MI:=fdr(8)(cen_MI)&"*100"; fi
-  if sw_aux_out>=1: proc_auxfile_out; fi
-  if sw_rep_out=1:  proc_report_out;  fi
-  if sw_mol_out>=1: proc_mol_out;     fi
+  if (sw_aux_out>=1)and(cntM=1): proc_auxfile_out; fi
+  if (sw_rep_out=1)and(cntM=1):  proc_report_out;  fi
+  if (sw_mol_out>=1)and(cntM=1): proc_mol_out;     fi
   endgroup
 enddef;
 %=================================================================================================
@@ -1606,76 +1584,59 @@ def proc_report_out=
 enddef;
 %=================================================================================================
 def proc_mol_out=
-  begingroup
-  save chg_cnt,chg_atm,chg_chg;
-  nA:=nB:=chg_cnt:=0;
   message "["&decimal(char_num)&"]:"&inf_EN;
   out_file_name:=out_file_mol;
-  if sw_mol_out<=2:
-    out_file_name:=out_file_mol;
-    if sw_mol_out=1: proc_vdk; elseif sw_mol_out=2: proc_vtk; fi
-  fi
-  endgroup
-enddef;
-%-V2000------------------------------------------------------------------------------------------
-def proc_vdk=
-  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])/blen)& fdr(10)(ypart(posA[i])/blen)&
-           fdr(10)(0)&" "&fixed_l(2)(cut_paren(strD[numS[i]]))&"  0  0  0  0";
-    if chargeA[i]<>0: chg_atm[incr chg_cnt]:=i; chg_chg[chg_cnt]:=chargeA[i]; fi
-  endfor
-  for i=1 upto cntB:
-    if lineB[i]<>0:
-      proc_bond_class(lineB[i]);
-      printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(nA)&fdr(3)(nB)&"     0  0";
-    fi
-  endfor
-  if chg_cnt>0:
-    printf "M  CHG"&fdr(3)(chg_cnt)
-    for i=1 upto chg_cnt: &fdr(4)(chg_atm[i])&fdr(4)(chg_chg[i]) endfor;
+  %-V2000---------------------------------------------------------------------------------------
+  if sw_mol_out=1:
+    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])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "&
+             fixed_l(2)(cut_paren(strD[numS[i]]))&"  0"&fdr(3)(bond_charge(chargeA[i]))&"  0  0";
+    endfor
+    for i=1 upto cntB:
+      if lineB[i]<>0:
+        printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))&
+               fdr(3)(bond_stereo(lineB[i]))&"     0  0";
+      fi
+    endfor
+    printf "M  END";
+  %-V3000---------------------------------------------------------------------------------------
+  elseif sw_mol_out=2:
+    printf ""; printf "  -MCFtoMOL- "&fixed_l(20)(info[1]); printf "";
+    printf "  0  0  0     0  0     999 V3000"; 
+    printf "M  V30 BEGIN CTAB";
+    printf "M  V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
+    printf "M  V30 BEGIN ATOM";
+    for i=1 upto cntA:
+      printf "M  V30 "&decimal(i)&" "&cut_paren(strD[numS[i]])&" "&
+             decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0"
+             if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
+    endfor
+    printf "M  V30 END ATOM"; printf "M  V30 BEGIN BOND";
+    for i=1 upto cntB:
+      if lineB[i]<>0:
+        printf "M  V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))&
+               " "&decimal(sB[i])&" "&decimal(eB[i])
+               if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi;
+      fi
+    endfor
+    printf "M  V30 END BOND"; printf "M  V30 END CTAB"; printf "M  END";
   fi
-  printf "M  END";
-enddef;
-%-V3000---------------------------------------------------------------------------------------
-def proc_vtk=
-  printf ""; printf "  -MCFtoMOL- "&fixed_l(20)(info[1]);
-  printf "";
-  printf "  0  0  0     0  0     999 V3000";
-  printf "M  V30 BEGIN CTAB";
-  printf "M  V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
-  printf "M  V30 BEGIN ATOM";
-  for i=1 upto cntA:
-     printf "M  V30 "&decimal(i)&" "&cut_paren(strD[numS[i]])&" "&
-            decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0"
-            if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
-  endfor
-  printf "M  V30 END ATOM";
-  printf "M  V30 BEGIN BOND";
-  for i=1 upto cntB:
-    if lineB[i]<>0:
-      proc_bond_class(lineB[i]);
-      printf "M  V30 "&decimal(i)&" "&decimal(nA)&" "&decimal(sB[i])&" "&decimal(eB[i]);
-    fi
-  endfor
-  printf "M  V30 END BOND";
-  printf "M  V30 END CTAB";
-  printf "M  END";
 enddef;
 %-------------------------------------------------------------------------------------------------
 vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" else: "" fi &decimal(n) enddef;
 %-------------------------------------------------------------------------------------------------
-def proc_bond_class(expr n)=
-  if (n=dl)or(n=dr)or(n=dm): nA:=2;
-  ef n=tm:                   nA:=3;
-  ef (n=wf)or(n=zb)or(n=bd): nB:=1;
-  ef (n=zf)or(n=wb)or(n=dt): nB:=6;
-  ef n=wv:                   nB:=4;
-  else: nA:=1; nB:=0;
-  fi
-enddef;
+vardef bond_type(expr n)=
+ if (n=dl)or(n=dr)or(n=dm)or(n=db)or(n=dl_)or(n=dr_)or(n=dm_): 2 ef n=tm: 3 else: 1 fi enddef;
+%-------------------------------------------------------------------------------------------------
+vardef bond_charge(expr n)= if n=2: 1 ef n=1: 3 ef n=-1: 5 ef n=-2: 6 else: 0 fi enddef;
+%-------------------------------------------------------------------------------------------------
+vardef bond_stereo(expr n)=
+ if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 6 ef n=wv: 4 else: 0 fi enddef;
+%-------------------------------------------------------------------------------------------------
+vardef bond_config(expr n)=
+ if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 3 ef n=wv: 2 else: 0 fi enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 vardef STa(expr ATOM,WT,MI)=
   str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_cnt:=parts_cnt+1;
@@ -1717,10 +1678,10 @@ N:= STa("N"   ,14.0067,   14.00307400443);   Na:=STa("{Na}",22.98977,  22.989769
 Ni:=STa("{Ni}",58.693,    57.93534241);      O:= STa("O"   ,15.9994,   15.99491461957);
 P:= STa("P"   ,30.973762, 30.97376199842);   Pb:= STa("Pb" ,207.2,    205.974455);
 Pd:=STa("Pd"  ,106.4,    107.905075);
-S:= STa("S"   ,32.065,    31.9720711744);    Sb:= STa("Sb" ,121.75,     0.0);
+S:= STa("S"   ,32.065,    31.9720711744);    Sb:= STa("Sb" ,121.75,   120.90381);
 Se:=STa("{Se}",78.971,    79.9165218);       Si:=STa("{Si}",28.0855,   27.97692653465);
 Sn:=STa("{Sn}",118.71,   119.90220163);      Ti:=STa("{Ti}",47.867,    47.94794198);
-U:= STa("U",   238.0289, 238.05079);         V:= STa("V",   50.9415,    0.0);
+U:= STa("U",   238.0289, 238.05079);         V:= STa("V",   50.9415,   50.943957);
 W:= STa("W",   183.85,   181.948225);        Zn:=STa("{Zn}",65.409,    63.92914201);
 tbl_atom_end:=tbl_cnt;
 %-------------------------------------------------------------------------------------------------
@@ -1730,23 +1691,16 @@ NO:=STb("NO")(N,O); NO2:=STb("N{O_2_}")(N,O,O); NH2:=STb("N{H_2_}")(N,H,H);
 SO2H:=STb("S{O_2_}H")(S,O,O,H); SO3H:=STb("S{O_3_}H")(S,O,O,O,H);
 ONa:=STb("O{Na}")(O,Na); SO3Na:=STb("S{O_3_}{Na}")(S,O,O,O,Na);
 %-------------------------------------------------------------------------------------------------
-str_plus:=str_cnt;
-N[1]:=STb("{N^+^}")(N); H[1]:=STb("{H^+^}")(H); Na[1]:=STb("{Na^+^}")(Na); K[1]:=STb("{K^+^}")(K);
-NH3[1]:= STb("{N^+^}{H_3_}")(N,H,H,H); NH4[1]:= STb("{N^+^}{H_4_}")(N,H,H,H,H);
-S[1]:= STb("{S^+^}")(S);
-str_minus:=str_cnt;
-O[-1]:=STb("{O^-^}")(O); COO[-1]:=STb("COO^-^")(C,O,O); SO3[-1]:=STb("S{O_3_}^-^")(S,O,O,O);
-Cl[-1]:=STb("{Cl^-^}")(Cl); Br[-1]:=STb("{Br^-^}")(Br); I[-1]:=STb("{I^-^}")(I);
-%-------------------------------------------------------------------------------------------------
-str_minus_end:=str_cnt;
 tbl_group_end:=tbl_cnt;
 parts_atom_end:=parts_cnt;
 %=================================================================================================
-for i==3 upto 20: ?[i]:='(|<<,(_get_len,_ring_len),<((-180 DIV i)-90)
-  for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),>>|); endfor
+for i==3 upto 20: ?[i]:='((_com,_len_ss),(_get_len,_ring_len),<((-180 DIV i)-90)
+  for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_com,_len_ee)); endfor
 Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl);
 !:=!1:='((_mk_bond,_arg_ang)); !!:='(!~db); !!!:='(!~tm);
-for i==2  upto 20: ![i]:='(|<<,(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,>>|); endfor
+for i==2  upto 20:
+  ![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee));
+endfor
 Me:='(); Et:='(!); iPr:=?!:='(/_,!); tBu:=??!:='(/_,/_^60,60); !?!:='(!,?!); !??!:='(!,??!);
 %-------------------------------------------------------------------------------------------------
 NH:='(N,/H~nl); N!:='(N,/_); N!2:='(N,/!); SO:='(S,//O); SOO:='(S,//O^-35,//O^35);