mcf2graph (15dec19)

git-svn-id: svn://tug.org/texlive/trunk@53137 c570f23f-e606-0410-a88d-b1316a301751

11 files changed, 172 insertions, 169 deletions

diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
index cc25dbbb819..0f6ac19e3d6 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
@@ -1,6 +1,12 @@
 *******************************************************************************
- Changelog of mcf2graph software package          by Akira Yamaji 2019-12-08
+ Changelog of mcf2graph software package          by Akira Yamaji 2019-12-15
 *******************************************************************************
+[ver. 4.47  / 2019-12-15]
+  -fix bug in fused ring
+  -change option parameter name
+     sw_subst_off => sw_group_off
+  -update MCF manual
+
 [ver. 4.46  / 2019-12-08]
   -miner update mcf2graph.mf
   -update MCF manual
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README
index 77d1a0633a3..5f7bef71224 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/README
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/README
@@ -1,7 +1,7 @@
 ********************************************************************************
  mcf2graph  : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
  Author     : Akira Yamaji
- version    : 4.46 2019-12-08
+ version    : 4.47 2019-12-15
  E-mail     : mcf2graph@gmail.com
  Located at : http://www.ctan.org/pkg/mcf2graph
 ********************************************************************************
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
index 367fa30c048..c3ff7cce03c 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
@@ -1,7 +1,7 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex   by Akira Yamaji  2019.12.08
+% Molecular Coding Format for mcf_example.tex   by Akira Yamaji  2019.12.15
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf;   %%% it must be version 4.46 or later
+input mcf2graph.mf;   %%% it must be version 4.47 or later
 %-------------------------------------------------------------------------
 fsize:=(33mm,24mm);
 max_blength:=4.5mm;
@@ -398,3 +398,14 @@ beginfont("EN:Atoropin","MW:289.375")
 endfont
 %***************************************************************************
 bye
+*****
+bye
+*********************************
+beginfont("EN:Atoropin","MW:289.375")
+  MC(<-30,O,!,//O,!,!,Ph,
+     $1:\~zb^-120,|,?7`1.1,6:*\^190`1.25,N,/_,3~wb:#,$3:/!OH~wv)
+endfont
+%***************************************************************************
+bye
+*****
+bye
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
index 1962c106cc7..495e5707ec5 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
index 41548467ebf..871b00e1b57 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX   mcf_examples.tex   by A.Yamaji  2019.10.05
+% Example of MCF typeset by LaTeX   mcf_examples.tex   by A.Yamaji  2019.12.13
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \documentclass[a4paper]{article}
 \usepackage{graphicx}
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
index 38fdf95c447..10be0a74c88 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
@@ -1,7 +1,7 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex  by Akira.Yamaji 2019.10.05
+% Molecular Coding Format file for mcf_manual.tex  by Akira.Yamaji 2019.12.13
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf;   %% it must be version 4.45 or later
+input mcf2graph.mf;   %% it must be version 4.47 or later
 %------------------------------------------------------------------------
 sw_mframe:=0;
 sw_expand:=0;
@@ -411,25 +411,25 @@ beginfont("EN:Spiro ring ")
   MC(<30,!6,4:@,?5)
 endfont
 %***********************************************************************
-beginfont("EN:substituent 1")
+beginfont("EN:group 1")
   fsize:=(60mm,25mm);
   sw_trimming:=1;
   MC(<30,!,/_,!,/!,!3,/!2,!,/iPr,!3,/tBu,!,/Ph^-30,!)
 endfont
 %***********************************************************************
-beginfont("EN:substituent 2")
+beginfont("EN:group 2")
   fsize:=(70mm,15mm);
   sw_trimming:=1;
   MC(<-30,!`1,//O,!2`1,/*H,!2`1,*/H,!2`1,*/*H,!2`1,**?3,!`1)
 endfont
 %***********************************************************************
-beginfont("EN:substituent 3")
+beginfont("EN:group 3")
   fsize:=(60mm,18mm);
   sw_trimming:=1;
   MC(<30,``1,!2,/_`2^30,!2,/!2>lr,!2,/!2>rl,!)
 endfont
 %***********************************************************************
-beginfont("EN:substituent 3")
+beginfont("EN:group 3")
   fsize:=(70mm,18mm);
   fmargin:=(2mm,2mm);
   sw_numberA:=1;
@@ -438,7 +438,7 @@ beginfont("EN:substituent 3")
   MC(<-30,!16,2:/_,4:/!,6:/!2,10:/iPr,14:/tBu,16:/Ph^-60)
 endfont
 %***********************************************************************
-beginfont("EN:substituent 4")
+beginfont("EN:group 4")
   fsize:=(60mm,18mm);
   sw_trimming:=1;
   fmargin:=(2mm,2mm);
@@ -446,7 +446,7 @@ beginfont("EN:substituent 4")
   MC(<-30,!6`1,{2~wf,4~zf,6^-30}:/_)
 endfont
 %***********************************************************************
-beginfont("EN:substituent 5")
+beginfont("EN:group 5")
   fsize:=(60mm,18mm);
   sw_trimming:=1;
   sw_numberA:=1; numberA_end:=8;
@@ -482,7 +482,7 @@ beginfont("EN:chain strech direction mode 3")
   )
 endfont
 %***********************************************************************
-beginfont("EN:change atom and substituent")
+beginfont("EN:change atom and group")
   fsize:=(60mm,15mm);
   sw_trimming:=1;
   MC(<30,!2,NH,!2,SO,!2,SOO,!)
@@ -856,10 +856,10 @@ beginfont("EN:Switwch Expand")
   MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2)
 endfont
 %***********************************************************************
-beginfont("EN:Switwch substituent off")
+beginfont("EN:Switwch group off")
   fsize:=(60mm,15mm);
   MCat(.15, .5)(<30,Ph,4:/Cl,3:/F)
-  sw_subst_off:=1;
+  sw_group_off:=1;
   MCat(.85, .5)(<30,Ph,4:/Cl,3:/F)
 endfont
 %***********************************************************************
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
index 5acaf5607ad..fa55769249c 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
index 6c16180ac59..6758b3cddb5 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%  Molecular Coding Format manual                by  Akira Yamaji 2019.12.08
+%  Molecular Coding Format manual                by  Akira Yamaji 2019.12.15
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \documentclass[a4paper]{article}
 %%%%\documentclass[a4paper,twoside]{article}
@@ -469,8 +469,8 @@ pk font,PNG,SVG,EPS or MDL MOL file.
 \end{verbatim}
 \MCFgraph
 %-----------------------------------------------------------------------------
-\subsection{Substituent}
-\subsubsection{Insert substituent}
+\subsection{Group}
+\subsubsection{Insert group}
 \begin{verbatim}
   /  : single
   <30,!,/Me,!,/Et,!3,/Pr,!,/iPr,
@@ -482,7 +482,7 @@ pk font,PNG,SVG,EPS or MDL MOL file.
 \end{verbatim}
 \MCFgraph
 %-----------------------------------------------------------------------------
-\subsubsection{Insert modified substituent}
+\subsubsection{Insert modified group}
 \begin{verbatim}
   //  : double (double middle)
   */  : wedge forward
@@ -509,14 +509,14 @@ pk font,PNG,SVG,EPS or MDL MOL file.
 \end{verbatim}
 \MCFgraph
 %-----------------------------------------------------------------------------
-\subsubsection{Add substituent}
+\subsubsection{Add group}
 \begin{verbatim}
   <-30,!17,2:/_,4:/!,6:/!2,
    10:/iPr,14:/tBu,16:/Ph^-60
 \end{verbatim}
 \MCFgraph
 %-----------------------------------------------------------------------------
-\subsubsection{Add modified substituent}
+\subsubsection{Add modified group}
 \begin{verbatim}
   ~,^,` : change type,angle,length
 
@@ -568,10 +568,10 @@ pk font,PNG,SVG,EPS or MDL MOL file.
 %-----------------------------------------------------------------------------
 \subsection{Miscellaneous}
 %-----------------------------------------------------------------------------
-\subsubsection{Change atom and Substituent}
+\subsubsection{Change atom and Group}
 \begin{verbatim}
   NH,SO,SOO :
-   inset hetero atom and substituent
+   inset hetero atom and group
    simultaneously
 
   <30,!2,NH,!,SO,!,SOO,!
@@ -621,14 +621,14 @@ pk font,PNG,SVG,EPS or MDL MOL file.
 %-----------------------------------------------------------------------------
 \subsubsection{User definition}
 \begin{verbatim}
-  user defined substructure
+  user defined parts
    iBuOH:='(!,/_,!,OH)
    <30,?6,{4,6}:/iBuOH
 \end{verbatim}
 \MCFgraph
 %-----------------------------------------------------------------------------
 \begin{verbatim}
-  Insert user defined substructure
+  Insert user defined parts
    <30,!3,/'(!,/_,!,OH),!3
 \end{verbatim}
 \MCFgraph
@@ -911,9 +911,9 @@ MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2)
 \makebox[30mm]{\tt 0 :default}%
 \makebox[30mm]{\tt 1}%
 %-----------------------------------------------------------------------------
-\subsubsection{Substituent off mode}
+\subsubsection{Group off mode}
 \begin{verbatim}
-  ** default: sw_subst_off=0
+  ** default: sw_group_off=0
 \end{verbatim}
 \MCFgraph\\
 \makebox[5mm]{}%
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
index 8d54cc5cbf3..c284c2d563c 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
index 24b5a19e484..580d18b45fb 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
@@ -1,7 +1,7 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of  MCF typest with LuaLaTeX(luamplib)     by A.Yamaji    2019.12.08
+% Example of  MCF typest with LuaLaTeX(luamplib)     by A.Yamaji    2019.12.15
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.46 or later
+%%% mcf2graph.mf it must be version 4.47 or later
 \documentclass{article}
 %------------------------------------------------------------------------------
 \usepackage{luamplib}%
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index e514b439868..5ad3d1c752d 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.46     Copyright (c) 2013-2019   Akira Yamaji
+% mcf2graph ver 4.47     Copyright (c) 2013-2019   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,
@@ -38,9 +38,10 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 tracingstats:=1;
 %-------------------------------------------------------------------------------------------------
-newinternal com,par,nA,nB,nC,nD,nE,nF,nP,char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char;
-numeric save_num[],comD[][],parD[][],cntD[],tbl_atom[],tbl_subst[][],
-        tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[];
+newinternal com,par,nA,nB,nC,nD,nE,nF,nP;
+numeric save_num[],comD[][],parD[][],cntD[],tbl_atom[],tbl_group[][],f_char[],
+        tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[],
+        com_group[][],par_group[][],cnt_group[],colorA[],colorB[];
 string  save_str[],tbl_atom_str[],strD[],var[],tag[],out_file_name,out_file_aux,
         out_file_rep,out_file_mcl,aux_delimiter,atomfont,save_atomfont,save_defaultfont;
 pair    save_pair[],msize,mposition,fsize,fmargin,save_mposition;
@@ -49,7 +50,7 @@ path    arrow_path,arrow_head;
 %-------------------------------------------------------------------------------------------------
 char_num:=str_cnt:=proc_end:=mangle:=sw_label_emu:=sw_calc:=sw_ext_all:=0;
 sw_numberA:=sw_numberB:=sw_aux_out:=sw_expand:=sw_fframe:=sw_mframe:=sw_aframe:=sw_trimming:=0;
-sw_rep_out:=sw_mol_out:=sw_subst_off:=sw_single:=sw_arrow:=0;
+sw_rep_out:=sw_mol_out:=sw_group_off:=sw_single:=sw_arrow:=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
@@ -124,7 +125,7 @@ fi
 clearit;
 %--------------------------------------------------------------------------------------------------
 message "---------------------------------------------";
-message "This is mcf2graph ver 4.46  2019.12";
+message "This is mcf2graph ver 4.47  2019.12";
 if f_MP=1:
   if     bboxmargin=0: message "output no image file";
   elseif bboxmargin=1: message "output first font only";
@@ -179,21 +180,21 @@ labeloffset:=3bp;
 ext_defaultline:=0.5bp;
 lonepairdiam:=lonepairspace:=circlediam:=circlepen:=0;
 %==================================================================================================
-sub_emb_start:=500;      % 500  => 2499   for embedded sub structure (max 2000)
-sub_usr_start:=2500;     % 2500 => 2999   for user     sub structure (max 500)
-sub_int_start:=3000;     % 3000 => 4000   for internal sub structure (max 1000)
+parts_emb_start:=500;      % 500  => 2499   for embedded parts (max 2000)
+parts_usr_start:=2500;     % 2500 => 2999   for user     parts (max 500)
+parts_int_start:=3000;     % 3000 => 4000   for internal parts (max 1000)
 %--------------------------------------------------------------------------------------------------
 def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
 def_com(-4090)(_com,_jp_atom,_jp_A_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_dl,_tmp_line,
   _chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,_set_colorA,_set_colorB,
-  _substA,_substB,_substC,_substD,_substE,_substF,_substG,_substH,
+  _group,_groupA,_groupB,_groupC,_groupD,_groupE,_groupF,_groupG,_groupH,
   _set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,
   _size_atom,_numeric,_jump_at,_connect_at,_set_and,_chg_charge,_nop,
    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_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,sw_calc,sw_single,
-  sw_ext_all,sw_aframe,sw_fframe,sw_subst_off,sw_trimming,sw_arrow,sw_label_emu,
+  sw_ext_all,sw_aframe,sw_fframe,sw_group_off,sw_trimming,sw_arrow,sw_label_emu,
   ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,ratio_chain_ring,ratio_bondgap_bond,
   ratio_zebra_black,ratio_zebragap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom,
  lonepairdiam,lonepairspace,blength,offset_atom,offset_wedge,max_blength,offset_zebra_gap,
@@ -245,7 +246,7 @@ def beginfont(text s)=
        cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,wdM,htM,
        inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,
        posA,posM,lineB,sB,eB,angB,angA,wdA,dxA,lenB,ang_br,info;
-  numeric lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[],dx_A[];
+  numeric lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[];
   pair posA[],posM[][];
   string info[],sumA,s_tag,s_var,cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,
          inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
@@ -337,71 +338,62 @@ def set_def_MC=
   def |< == (_com,5) enddef; def >| == (_com,6) enddef;
   def |: == (_com,7) enddef; def :| == (_com,8) enddef;
   def |=primary n == |<,(_chg_len,n) enddef;    def =| == >| enddef;
-  def /secondary n ==   if known n:: (_substA,n) else:: _nop fi enddef;
-  def //secondary n ==  if known n:: (_substB,n) else:: _nop fi enddef;
-  def */secondary n ==  if known n:: (_substC,n) else:: _nop fi enddef;
-  def /*secondary n ==  if known n:: (_substD,n) else:: _nop fi enddef;
-  def **secondary n ==  if known n:: (_substF,n) else:: _nop fi enddef;
-  def */*secondary n == if known n:: (_substG,n) else:: _nop fi enddef;
+  def /secondary n ==   if known n:: (_groupA,n) else:: _nop fi enddef;
+  def //secondary n ==  if known n:: (_groupB,n) else:: _nop fi enddef;
+  def */secondary n ==  if known n:: (_groupC,n) else:: _nop fi enddef;
+  def /*secondary n ==  if known n:: (_groupD,n) else:: _nop fi enddef;
+  def **secondary n ==  if known n:: (_groupF,n) else:: _nop fi enddef;
+  def */*secondary n == if known n:: (_groupG,n) else:: _nop fi enddef;
 enddef;
 %=================================================================================================
-vardef '(text TXT)= read_command(incr sub_usr)(TXT); sub_usr enddef;
+vardef '(text TXT)= read_command(incr parts_usr)(TXT); parts_usr enddef;
 %-------------------------------------------------------------------------------------------------
 def read_command(expr n)(text TXT)=
   begingroup
-  save list_cnt;
+  save list_cnt,nCP;
   if unknown inside_def_MC:: set_def_MC fi
-  cntD[n]:=list_cnt:=0;
+  nCP:=list_cnt:=0;
   for list==TXT::
     if known list::
       list_cnt:=list_cnt+1;
-      if pair list::
-        cntD[n]:=cntD[n]+1;
-        comD[n][cntD[n]]:=xpart(list); parD[n][cntD[n]]:=ypart(list);
+      if pair list:: nCP:=nCP+1; comD[n][nCP]:=xpart(list); parD[n][nCP]:=ypart(list);
       elseif numeric list::
-        if     list==_nop::
-          message "unknown command in "AND decimal(list_cnt);
-        elseif list>=sub_emb_start::
+        if     list==_nop:: message "unknown command in "AND decimal(list_cnt);
+        elseif list>=parts_emb_start::
           for i==1 upto cntD[list]::
-            cntD[n]:=cntD[n]+1;
-            comD[n][cntD[n]]:=comD[list][i]; parD[n][cntD[n]]:=parD[list][i];
+            nCP:=nCP+1; comD[n][nCP]:=comD[list][i]; parD[n][nCP]:=parD[list][i];
           endfor 
-        else::
-          cntD[n]:=cntD[n]+1;
-          comD[n][cntD[n]]:=_mk_bond; parD[n][cntD[n]]:=list;
+        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;
-        cntD[n]:=cntD[n]+1;
-        comD[n][cntD[n]]:=_set_atom; parD[n][cntD[n]]:=str_cnt;
+        nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt;
       fi
-    else::
-      message "unknown command in "AND decimal(list_cnt);
+    else:: message "unknown command in "AND decimal(list_cnt);
     fi
   endfor
+  cntD[n]:=nCP;
   endgroup
 enddef;
 %-------------------------------------------------------------------------------------------------
 vardef read_number(text TXT)=
-  sub_int:=sub_int+1;
-  cntD[sub_int]:=0;
+  save nN;
+  parts_int:=parts_int+1;
+  nN:=0;
   for list==TXT::
     if known list::
-      if     numeric list::
-        if list==_nop:: message "unknown command in "AND decimal(sub_int);
-        else::
-          cntD[sub_int]:=cntD[sub_int]+1;
-          comD[sub_int][cntD[sub_int]]:=_numeric; parD[sub_int][cntD[sub_int]]:=list;
+      if numeric list::
+        if list==_nop:: message "unknown command in "AND decimal(parts_int);
+        else:: nN:=nN+1; comD[parts_int][nN]:=_numeric; parD[parts_int][nN]:=list;
         fi
       elseif pair list::
-        cntD[sub_int]:=cntD[sub_int]+1;
-        comD[sub_int][cntD[sub_int]]:=xpart(list); parD[sub_int][cntD[sub_int]]:=ypart(list);
+        nN:=nN+1; comD[parts_int][nN]:=xpart(list); parD[parts_int][nN]:=ypart(list);
       fi
-    else::
-      message "unknown command in "AND decimal(sub_int);
+    else:: message "unknown command in "AND decimal(parts_int);
     fi
   endfor
-  sub_int    %------- Retern value -------
+  cntD[parts_int]:=nN;
+  parts_int    %------- Retern value -------
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def fuse_ring(expr a,b) =
@@ -412,7 +404,7 @@ enddef;
 %-------------------------------------------------------------------------------------------------
 def fuse_ring_bonds(expr a,b,c) =
   CP(_jp_bond,xpart(a)) CP(_rot_ang,180) CP(_com,5)
-  if     b==6:: CP(_chg_len,0) for i==1 upto c-1:: CP(_mk_bond,60) endfor
+  if     b==6:: CP(_chg_len,_ring_len) for i==1 upto c-1:: CP(_mk_bond,60) endfor
   elseif b==5:: if     c==2:: CP(_chg_len,1.25) CP(_mk_bond,80)
                 elseif c==3:: CP(_chg_len,1.1)  CP(_mk_bond,78) CP(_mk_bond,72) fi
   elseif b==4:: CP(_chg_len,1.225) CP(_mk_bond,105) fi
@@ -430,12 +422,14 @@ def fuse_ring_rate(expr a,b,c) =
 enddef;
 %==================================================================================================
 vardef change_bond(expr a,b) =
+  save nCP;
   if known b::
-  sub_int:=sub_int+1; cntD[sub_int]:=0;
+  parts_int:=parts_int+1;
+  nCP:=0;
   if numeric b::
     if     (b>=si)and(b<=bd_):: CPe(a)(_set_line,b)
     elseif (b>=?3)and(b<=?20)::
-      if a>=sub_int_start:: for i==1 upto cntD[a]:: fuse_ring(parD[a][i],b-?3+3) endfor
+      if a>=parts_int_start:: for i==1 upto cntD[a]:: fuse_ring(parD[a][i],b-?3+3) endfor
       else::                fuse_ring(a,b-?3+3)
       fi
     elseif b==Ph1:: fuse_ring(a,6) CP(_dl,-2) CP(_dl,-4)
@@ -449,16 +443,19 @@ vardef change_bond(expr a,b) =
     fi
   elseif color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorB,cntC)
   fi
-  sub_int    %------- Retern value -------
+  cntD[parts_int]:=nCP;
+  parts_int    %------- Retern value -------
   fi
 enddef;
 %-------------------------------------------------------------------------------------------------
 vardef change_atom(expr a,b)=
+  save nCP;
   if known b::
-  sub_int:=sub_int+1; cntD[sub_int]:=0;
+  parts_int:=parts_int+1;
+  nCP:=0;
   if numeric b::
     if (b>=H)and(b<=U):: CPe(a)(_chg_atom,b)
-    ef b==NH:: CPe(a)(_chg_atom,N) CP(_set_clr,1) CPx(a)(_substH,H) CP(_set_clr,0)
+    ef b==NH:: CPe(a)(_chg_atom,N) CP(_set_clr,1) CPx(a)(_groupH,H) CP(_set_clr,0)
     ef b==_jump_at:: CP(_jp_atom,a)
     ef b==_connect_at:: CP(_cyc,a)
     fi
@@ -468,7 +465,20 @@ vardef change_atom(expr a,b)=
     fi
   ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC)
   fi
-  sub_int  %------- Retern value -------
+  cntD[parts_int]:=nCP;
+  parts_int  %------- Retern value -------
+  fi
+enddef;
+%-------------------------------------------------------------------------------------------------
+def com_par(expr a,b)= nCP:=nCP+1; comD[parts_int][nCP]:=a; parD[parts_int][nCP]:=b; enddef;
+%-------------------------------------------------------------------------------------------------
+def com_par_ext(expr f)(expr c)(expr a,b)=
+  if c>=parts_int_start::
+    for i==1 upto cntD[c]::
+      if comD[c][i]==_numeric:: com_par(_set_adr,parD[c][i]) com_par(a,b)
+      ef f==1::                 com_par(comD[c][i],parD[c][i]) fi
+    endfor
+  else:: com_par(_set_adr,c) com_par(a,b)
   fi
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -578,11 +588,9 @@ def ext_font(text TXT)=
 enddef;
 %--------------------------------------------------------------------------------------------------
 vardef image_emu(text TXT) =
-  save_picture:=currentpicture;
-  currentpicture:=nullpicture;
+  save_picture:=currentpicture; currentpicture:=nullpicture;
   TXT;
-  temp_picture:=currentpicture;
-  currentpicture:=save_picture;
+  temp_picture:=currentpicture; currentpicture:=save_picture;
   temp_picture
 enddef;
 %--------------------------------------------------------------------------------------------------
@@ -624,9 +632,7 @@ vardef urcorner_emu(expr b)= (scan_picture(b,4),scan_picture(b,2)) enddef;
 vardef ulcorner_emu(expr b)= (scan_picture(b,3),scan_picture(b,2)) enddef;
 %--------------------------------------------------------------------------------------------------
 vardef circled_plus_add=
-  save nA,nB;
-  nA:=circlediam;
-  nB:=circlepen;
+  nA:=circlediam; nB:=circlepen;
   image(draw fullcircle scaled nA withpen pencircle scaled nB;
         draw (-.5nA,0)--(.5nA,0) withpen pencircle scaled nB;
         draw (0,-.5nA)--(0,.5nA) withpen pencircle scaled nB;
@@ -634,18 +640,14 @@ vardef circled_plus_add=
 enddef;
 %--------------------------------------------------------------------
 vardef circled_minus_add=
-  save nA,nB;
-  nA:=circlediam;
-  nB:=circlepen;
+  nA:=circlediam; nB:=circlepen;
   image(draw fullcircle scaled nA withpen pencircle scaled nB;
         draw (-.5nA,0)--(.5nA,0) withpen pencircle scaled nB;
        )
 enddef;
 %--------------------------------------------------------------------
 vardef lone_pair_add expr ANG=
-  save nA,nB;
-  nA:=lonepairdiam;
-  nB:=lonepairspace;
+  nA:=lonepairdiam; nB:=lonepairspace;
   image(draw (0,0) withpen pencircle scaled nA;
         draw ((0,nB) rotated ANG) withpen pencircle scaled nA;)
 enddef;
@@ -720,24 +722,6 @@ def ahead_angle(expr p)=
   angle direction .5ahlength/length(point 1 of p - point 0 of p) of p
 enddef;
 %=================================================================================================
-def com_par(expr a,b)=
- cntD[sub_int]:=cntD[sub_int]+1; comD[sub_int][cntD[sub_int]]:=a; parD[sub_int][cntD[sub_int]]:=b;
-enddef;
-%-------------------------------------------------------------------------------------------------
-def com_par_op(expr a,b)=
-  op_cnt[cntS]:=op_cnt[cntS]+1; op_com[cntS][op_cnt[cntS]]:=a; op_par[cntS][op_cnt[cntS]]:=b;
-enddef;
-%-------------------------------------------------------------------------------------------------
-def com_par_ext(expr f)(expr c)(expr a,b)=
-  if c>=sub_int_start::
-    for i==1 upto cntD[c]::
-      if comD[c][i]==_numeric:: com_par(_set_adr,parD[c][i]) com_par(a,b)
-      ef f==1::                 com_par(comD[c][i],parD[c][i]) fi
-    endfor
-  else:: com_par(_set_adr,c) com_par(a,b)
-  fi
-enddef;
-%=================================================================================================
 def MCat(expr FW,FH)(text TXT)=
   save_mposition:=mposition;
   mposition:=(FW,FH);
@@ -747,25 +731,22 @@ enddef;
 %-------------------------------------------------------------------------------------------------
 def MC(text TXT)=
   begingroup
-  save markA,markB,f_bra,envT,envB,lenT,lineT,strAT,cntS,bondL,temp_lenE,temp_lenF,
-       temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,
-       maxX,maxY,f_char,ps_adr,ps_com,sA,sC,sD,pA,pB,factor,m_wd,m_ht,
-       op_com,op_par,op_cnt,crR,colorA,colorB,CP,CPo,CPe,CPx,defaultsize,defaultscale;
+  save markA,markB,f_bra,envT,envB,lenT,lineT,strAT,cnt_group,bondL,temp_lenE,temp_lenF,
+       temp_cntB,f_end,f_term,rotT,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,
+       maxX,maxY,sA,sC,sD,pA,pB,factor,m_wd,m_ht,crR,CP,CPe,CPx,defaultsize,defaultscale;
   %-----------------------------------------------------------------------------------------------
   def CP=  com_par enddef;
-  def CPo= com_par_op enddef;
   def CPe= com_par_ext(0) enddef;
   def CPx= com_par_ext(1) enddef;
   %-----------------------------------------------------------------------------------------------
-  numeric f_char[],ps_adr[],ps_com[],colorA[],colorB[],op_com[][],op_par[][],op_cnt[];
   string sA,sC,sD;
   pair pA,pB;
   %-----------------------------------------------------------------------------------------------
   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
-  sub_usr:=sub_usr_start;
-  sub_int:=sub_int_start;
-  cntA:=cntB:=cntS:=cntC:=0; strD[0]:=""; str_cnt:=2000; crR:=-ratio_chain_ring;
+  parts_usr:=parts_usr_start;
+  parts_int:=parts_int_start;
+  cntA:=cntB:=cnt_group:=cntC:=0; strD[0]:=""; str_cnt:=2000; crR:=-ratio_chain_ring;
   %-----------------------------------------------------------------------------------------------
   font_wd:=xpart(fsize);
   font_ht:=ypart(fsize);
@@ -776,7 +757,7 @@ def MC(text TXT)=
   %-----------------------------------------------------------------------------------------------
   proc_bond_atom(1);
   %-----------------------------------------------------------------------------------------------
-  if (cntS>0)and(sw_subst_off=0): subst_get(1); fi
+  if (cnt_group>0)and(sw_group_off=0): read_group(1); fi
   %-----------------------------------------------------------------------------------------------
   char_use_check;
   %-scaling---------------------------------------------------------------------------------------
@@ -877,38 +858,46 @@ def MC(text TXT)=
   endgroup;
   if ((sw_aux_out>=1)or(sw_rep_out=1)or(sw_mol_out>=1)or(sw_calc=1))and(f_MP=1): proc_calc; fi
   %-----------------------------------------------------------------------------------------------
-%%%%  message "count of usr ="& decimal(sub_usr) &" "& decimal(sub_usr-sub_usr_start);
-%%%%  message "count of int ="& decimal(sub_int) &" "& decimal(sub_int-sub_int_start);
+%%%%  message "count of usr ="& decimal(parts_usr) &" "& decimal(parts_usr-parts_usr_start);
+%%%%  message "count of int ="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
   %-----------------------------------------------------------------------------------------------
 enddef;
 %-------------------------------------------------------------------------------------------------
-def subst_put=
+def add_group=
   if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi
-  cntS:=cntS+1; ps_adr[cntS]:=nE; ps_com[cntS]:=par; op_cnt[cntS]:=0;
-  if lineT<>0:  CPo(_tmp_line,lineT) fi
-  if rotT<>0:   CPo(_rot_ang,rotT) fi
-  if lenT<>crR: CPo(_chg_len,lenT) fi
-  if envT<>hz:  CPo(_chg_env,envT) fi
-  if lineT=nl:  CPo(_chg_len,_size_atom) CPo(_adj_ang,0) fi
-  if lineT<>0:  CPo(_mk_bond,0) fi
+  cnt_group:=cnt_group+1; cnt_group[cnt_group]:=0;
+  store_group(_jp_A_abs,nE) store_group(_com,5)
+  if lineT<>0:  store_group(_tmp_line,lineT) fi
+  if rotT<>0:   store_group(_rot_ang,rotT) fi
+  if lenT<>crR: store_group(_chg_len,lenT) fi
+  if envT<>hz:  store_group(_chg_env,envT) fi
+  if lineT=nl:  store_group(_chg_len,_size_atom) store_group(_adj_ang,0) fi
+  if lineT<>0:  store_group(_mk_bond,0) fi
+  for i=1 upto cntD[par]: store_group(comD[par][i],parD[par][i]) endfor 
+  store_group(_com,6) store_group(_com,3)
   if f_lineT=0: lineT:=si; fi
   if f_lenT=0:  lenT:=crR; fi 
   if f_rotT=0:  rotT:=0;   fi
   if f_envT=0:  envT:=hz;  fi
 enddef;
 %-------------------------------------------------------------------------------------------------
-def subst_get(expr n)=
-  sub_int:=0;
-  nA:=cntS; nB:=cntD[0];
-  for i=n upto cntS:
-    CP(_jp_A_abs,ps_adr[i]) CP(_com,5)
-    for j=1 upto op_cnt[i]: CP(op_com[i][j],op_par[i][j]) endfor
-    for j=1 upto cntD[ps_com[i]]: CP(comD[ps_com[i]][j],parD[ps_com[i]][j]) endfor 
-    CP(_com,6) CP(_com,3)
+def store_group(expr a,b)=
+  cnt_group[cnt_group]:=cnt_group[cnt_group]+1;
+  com_group[cnt_group][cnt_group[cnt_group]]:=a; par_group[cnt_group][cnt_group[cnt_group]]:=b;
+enddef;
+%=================================================================================================
+def read_group(expr n)=
+  save_cnt_group:=cnt_group;
+  save_cntD:=cntD[0];
+  for i=n upto cnt_group:
+    for j=1 upto cnt_group[i]:
+      cntD[0]:=cntD[0]+1; comD[0][cntD[0]]:=com_group[i][j]; parD[0][cntD[0]]:=par_group[i][j];
+    endfor
   endfor
-  proc_bond_atom(nB+1); if cntS>nA: subst_get(nA+1); fi
+  proc_bond_atom(save_cntD+1);
+  if cnt_group>save_cnt_group: read_group(save_cnt_group+1); fi
 enddef;
-%-------------------------------------------------------------------------------------------------
+%=================================================================================================
 def draw_frame(expr PS,LX,LY,PN)=
   draw ((0,0)--(LX,0)--(LX,LY)--(0,LY)--cycle) shifted PS withpen pensquare scaled PN;
 enddef;
@@ -967,7 +956,7 @@ def char_use_check=
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def proc_bond_atom(expr n)=
-  f_bra:=f_end:=f_term:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
+  f_bra:=f_end:=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:=0;
   %-----------------------------------------------------------------------------------------------
@@ -985,14 +974,14 @@ def proc_bond_atom(expr n)=
                    if lenT<>crR: f_lenT:=1;  fi if envT<>hz: f_envT:=1; fi
      ef par=0: f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; lineT:=si; lenT:=crR; fi
   ef com=_set_atom: strAT:=par;
-  ef com=_substA:            subst_put;
-  ef com=_substB: lineT:=dm; subst_put;
-  ef com=_substC: lineT:=wf; subst_put;
-  ef com=_substD: lineT:=zf; subst_put;
-  ef com=_substE: lineT:=nl; subst_put;
-  ef com=_substF: lineT:=0;  subst_put;
-  ef com=_substG: lineT:=wv; subst_put;
-  ef com=_substH: lineT:=nl; lenT:=_size_atom; subst_put;
+  ef com=_groupA:            add_group;
+  ef com=_groupB: lineT:=dm; add_group;
+  ef com=_groupC: lineT:=wf; add_group;
+  ef com=_groupD: lineT:=zf; add_group;
+  ef com=_groupE: lineT:=nl; add_group;
+  ef com=_groupF: lineT:=0;  add_group;
+  ef com=_groupG: lineT:=wv; add_group;
+  ef com=_groupH: lineT:=nl; lenT:=_size_atom; add_group;
   ef com=_jp_bond: termA; nA:=getB(par); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1;
   ef com=_jp_atom: termA; nA:=getA(par); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1;
   ef com=_jp_A_abs: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
@@ -1039,7 +1028,7 @@ def proc_skeleton=
   begingroup
   save posBs,posBe;
   pair posBs,posBe;
-  markA:=markB:=cntA:=cntB:=adrS:=f_end:=f_bra:=rotT:=f_term:=f_at:=0;
+  markA:=markB:=cntA:=cntB:=f_end:=f_bra:=rotT:=f_term:=f_at:=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);
   %-----------------------------------------------------------------------------------------------
@@ -1056,7 +1045,7 @@ def proc_skeleton=
                    ef angT<140: angT:=90; ef angT<220: angT:=180; else: angT:=270; fi
   ef com=_rot_ang:  angT:=(angT+par) mod 360;
   ef com=_tmp_rot:  rotT:=par;
-  ef (com>=_substA)and(com<=_substH): rotT:=0;
+  ef (com>=_groupA)and(com<=_groupH): rotT:=0;
   ef com=_chg_env: envB:=par;
   ef com=_tmp_env: envT:=par;
   ef com=_set_clr: f_at:=par; if par=0: lineT:=si; lenT:=crR; rotT:=envT:=0; fi
@@ -1125,14 +1114,11 @@ vardef glu_atom(expr NUM)=
 enddef;
 %--------------------------------------------------------------------------------------------------
 vardef proc_env(expr ANG,ENV)=
-  save nANG,nCW,nCC;
-  nCC:=60; nCW:=-nCC; 
-  nANG:=(ANG mod 360);
-  if ENV>=sub_emb_start:
-    parD[ENV][cntB-temp_cntB]
+  nA:=(ANG mod 360);
+  if ENV>=parts_emb_start: parD[ENV][cntB-temp_cntB]
   else:
-    if ENV=hz: if nANG=0:nCC ef nANG<=90:nCW ef nANG<=180:nCC ef nANG<270:nCW  else:nCC fi
-    ef ENV=vt: if nANG=0:nCW ef nANG<90:nCC  ef nANG<=180:nCW ef nANG<=270:nCC else:nCW fi
+    if ENV=hz: if nA=0:60 ef  nA<=90:-60 ef nA<=180:60  ef nA<270:-60 else:60 fi
+    ef ENV=vt: if nA=0:-60 ef nA<90:60   ef nA<=180:-60 ef nA<=270:60 else:-60 fi
     ef (ENV>=-180)and(ENV<=180): ENV
     fi
   fi
@@ -1260,7 +1246,7 @@ vardef frame_str(expr NUM)=
   (posA[NUM]-(.5nA+iif((dxA[NUM]=-1)and(wdA[NUM]>atom_wd),nB-nA,0),.5nA))
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-sub_usr:=sub_emb_start;
+parts_usr:=parts_emb_start;
 %-------------------------------------------------------------------------------------------------
 lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
 for i=3 upto 20: ?[i]:='(|:,(_get_len,_ring_len),<((-180 DIV i)-90)
@@ -1285,7 +1271,7 @@ Li[1]:='("{Li^+^}"); Na[1]:='("{Na^+^}"); Cl[-1]:='("{Cl^-^}"); Br[-1]:='("{Br^-
 R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}");
 %-------------------------------------------------------------------------------------------------
 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"); SO3:='("S{O_3_}"); NH:='(N,(_substE,H));
+NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH"); SO3:='("S{O_3_}"); NH:='(N,(_groupE,H));
 NMe:=N!:='(N,/Me); iPr:=Me!:='(/Me,60); tBu:='(/Me,/Me^60,60);
 SO:='(S,//O); SOO :='(S,//O^-35,//O^35);
 OMe:=O!:='(O,!); OEt:=O!2:='(O,!x2); OPr:=O!3:='(O,!x3); OiPr:=OMe!:='(O,!,iPr); 
@@ -1302,7 +1288,7 @@ CBr2:='(/Br,60,Br); CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl); CBr3:='(/B
 %==================================================================================================
 init_par(parameter_list);
 %--------------------------------------------------------------------------------------------------
-%%%%%%message "count of sub_usr =" & decimal(sub_usr);
+%%%%%%message "count of parts_usr =" & decimal(parts_usr);
 %--------------------------------------------------------------------------------------------------
 def expand_set=
   CH3:='(/H,/H^60,60,H); NH:='(N,/H); NH2:='(N,/H,60,H); NO2:='(N,//O,60~dm,O); OH:='(O,!,H);
@@ -1504,7 +1490,7 @@ def STb(expr ATOM)(text TXT)=
   for list=TXT:
     tbl_atom[tbl_cnt]:=tbl_atom[tbl_cnt]+1;
     for j=1 upto tbl_cnt:
-      if list=tbl_atom_str[j]: tbl_subst[tbl_cnt][tbl_atom[tbl_cnt]]:=j; fi
+      if list=tbl_atom_str[j]: tbl_group[tbl_cnt][tbl_atom[tbl_cnt]]:=j; fi
     endfor
   endfor
 enddef;
@@ -1576,7 +1562,7 @@ def proc_calc=
     for j=1 upto tbl_cnt:
       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
+        else: for k=1 upto tbl_atom[j]: sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1; endfor fi
         knownA:=1; fi  endfor
     if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi
   endfor