mcf2graph (26jan20)

git-svn-id: svn://tug.org/texlive/trunk@53550 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 163 insertions, 170 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 5ad3d1c752d..15aeb765196 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.47     Copyright (c) 2013-2019   Akira Yamaji
+% mcf2graph ver 4.48     Copyright (c) 2013-2020   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,
@@ -39,12 +39,12 @@
 tracingstats:=1;
 %-------------------------------------------------------------------------------------------------
 newinternal com,par,nA,nB,nC,nD,nE,nF,nP;
-numeric save_num[],comD[][],parD[][],cntD[],tbl_atom[],tbl_group[][],f_char[],
+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[],
         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;
+string  save_str[],tbl_atom_str[],strD[],var[],tag[],mpc_name[],out_file_name,out_file_aux,
+        out_file_rep,out_file_mpc,aux_delimiter,atomfont,save_atomfont,save_defaultfont;
+pair    save_pair[],msize,mposition,fsize,fmargin,save_mposition,posBs,posBe;
 picture mol_stru[],save_picture,temp_picture;
 path    arrow_path,arrow_head;
 %-------------------------------------------------------------------------------------------------
@@ -64,7 +64,7 @@ if (known green)and(known ahlength):
   %-----------------------------------------------------------------------------------------
   atomfont:=defaultfont:="";
   out_file_aux:=jobname&"-info.aux";
-  out_file_mcl:=jobname&"-mcl.txt";
+  out_file_mpc:=jobname&"-mpc.txt";
   out_file_rep:=jobname&"-report.txt";
   def out_file_mol= jobname&"-"&fit_zero(char_num)&"-"&inf_EN&".mol" enddef;
   %--default ahangle=45---------------------------------------------------------------------
@@ -125,7 +125,7 @@ fi
 clearit;
 %--------------------------------------------------------------------------------------------------
 message "---------------------------------------------";
-message "This is mcf2graph ver 4.47  2019.12";
+message "This is mcf2graph ver 4.48  2020.01";
 if f_MP=1:
   if     bboxmargin=0: message "output no image file";
   elseif bboxmargin=1: message "output first font only";
@@ -136,7 +136,6 @@ if f_MP=1:
   if     ahlength=1: message "output aux file";
                      message "out_file_aux="&out_file_aux;
                      message "aux_delimiter="&aux_delimiter;
-                     message "aux_delimiter="&aux_delimiter;
   elseif ahlength=2: message "output report file";
                      message "out_file_rep="&out_file_rep;
   elseif ahlength=5: message "output MOL file(V2000)";
@@ -185,24 +184,23 @@ 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,
+def_com(-4090)(_com,_jp_atom,_jp_absA,_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,
-  _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_);
+  _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_charge,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,
+  _group_s,_group_e,si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,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_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,
+  lonepairdiam,lonepairspace,blength,offset_atom,offset_wedge,max_blength,offset_zebra_gap,
   offset_bond_gap,thickness_fframe,thickness_mframe,thickness_aframe,offset_thickness,
   numberA_start,numberA_end,numberB_start,numberB_end,defaultsize,defaultscale,labeloffset,mangle,
   fsize,fmargin,msize,mposition,defaultfont,atomfont,
-  Me,Et,Pr,Bu,iPr,tBu,CH3,CF3,CCl3,CBr3,NH,NH2,NO2,OH,CHO,COOH,CN,SH,OMe,OEt,SMe,SEt,
-  !CH3,!NH2,!OH,!CHO,!COOH,!CN,!SH,!NO2
+  Me,Et,Pr,Bu,iPr,tBu,CF3,CCl3,CBr3,CH3,NH,NH2,NO2,OH,CHO,COOH,CN,SH,OMe,OEt,SMe,SEt,
+  !CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH,!2CH3,!2NH2,!2NO2,!2OH,!2CHO,!2COOH,!2CN,!2SH
 enddef;
 %--------------------------------------------------------------------------------------------------
 def ]]]=] ] ] enddef;
@@ -313,42 +311,37 @@ def endfont=
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def set_def_MC=
-  save /,//,/*,*/,**,*/*,~,^,`,<,>,>>,&,:,=,\,\\,*\,\*,*\*,@,$,{,},#,|,||,|||,|=,=|,|<,>|,|:,:|,
-       _,d,w,z,inside_def_MC;
+  save /,//,/*,*/,**,*/*,~,^,`,``,<,>,&,:,=,\,\\,*\,\*,*\*,@,#,@#,$,{,},
+       |,||,|||,|=,=|,|<,>|,|:,:|,_,d,w,z,inside_def_MC;
   inside_def_MC:=1;
   _:=Me; d:=db; w:=wf; z:=zf;
   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 { == read_number( enddef; let } == );
   def &primary s == (_set_and,ASCII(s)) enddef;
   vardef $primary a == a-4095 enddef;
-  def ``primary n == (_chg_len,n) enddef;
   def <primary n  == (_rot_ang,n) enddef;
-  def >>primary n == (_chg_env,n) enddef;
+  def ``primary n == (_chg_len,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;
-  def \  ==  @,0 enddef;         def \\ ==  \~dm enddef;
-  def *\ ==  \~wf enddef;        def \* ==  \~zf enddef;
-  def *\* == \~wv enddef;
-  def |  == (_com,1) enddef; def || == (_com,2) enddef; def ||| == (_com,3) enddef;
-  def |< == (_com,5) enddef; def >| == (_com,6) enddef;
-  def |: == (_com,7) enddef; def :| == (_com,8) 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 *\* == \~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 /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;
+  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;
 enddef;
 %=================================================================================================
-vardef '(text TXT)= read_command(incr parts_usr)(TXT); parts_usr enddef;
+vardef '(text TXT)= read_mcf(incr parts_usr)(TXT); parts_usr enddef;
 %-------------------------------------------------------------------------------------------------
-def read_command(expr n)(text TXT)=
+def read_mcf(expr n)(text TXT)=
   begingroup
   save list_cnt,nCP;
   if unknown inside_def_MC:: set_def_MC fi
@@ -397,28 +390,28 @@ vardef read_number(text TXT)=
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def fuse_ring(expr a,b) =
-  CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CP(_com,5)
+  CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CP(_com,_len_s)
   CP(_chg_len,_ring_len) for i==1 upto b-2:: CP(_mk_bond,360 DIV b) endfor
-  CP(_com,6) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
+  CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
 enddef;
 %-------------------------------------------------------------------------------------------------
 def fuse_ring_bonds(expr a,b,c) =
-  CP(_jp_bond,xpart(a)) CP(_rot_ang,180) CP(_com,5)
+  CP(_jp_bond,xpart(a)) CP(_rot_ang,180) CP(_com,_len_s)
   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
-  CP(_com,6) if ypart(a)<=0:: CP(_cyc_eB,ypart(a)-c+1) else:: CP(_cyc_eB,ypart(a)) fi
+  CP(_com,_len_e) if ypart(a)<=0:: CP(_cyc_eB,ypart(a)-c+1) else:: CP(_cyc_eB,ypart(a)) fi
 enddef;
 %-------------------------------------------------------------------------------------------------
-def fuse_ring_rate(expr a,b,c) =
-  CP(_jp_bond,a) CP(_rot_ang,180) CP(_com,5) CP(_chg_len,c DIV 10)
+def fuse_ring_size(expr a,b,c) =
+  CP(_jp_bond,a) CP(_rot_ang,180) CP(_com,_len_s) CP(_chg_len,c DIV 10)
   if     b==5:: CP(_mk_bond,72-((c-9) MUL 1.5)) CP(_mk_bond,72+(c-9)) CP(_mk_bond,72+(c-9))
   elseif b==6:: CP(_mk_bond,60-(c-8)) for i==1 upto 3:: CP(_mk_bond,60+((c-8) DIV 2)) endfor
   elseif b==7:: CP(_mk_bond,360 DIV 7-(c-8))
                 for i==1 upto 4:: CP(_mk_bond,360 DIV 7+((c-8) DIV 2.5)) endfor
   elseif b==8:: CP(_mk_bond,45-(c-8))  for i==1 upto 5:: CP(_mk_bond,45+((c-8) DIV 3)) endfor fi
-  CP(_com,6) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
+  CP(_com,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi
 enddef;
 %==================================================================================================
 vardef change_bond(expr a,b) =
@@ -438,7 +431,7 @@ vardef change_bond(expr a,b) =
     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_rate(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])
       fi
     fi
   elseif color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorB,cntC)
@@ -455,13 +448,14 @@ vardef change_atom(expr a,b)=
   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)(_groupH,H) CP(_set_clr,0)
+    ef b==NH:: CPe(a)(_chg_atom,N) CP(_tmp_line,nl)
+               CP(_com,_group_s) CPx(a)(_group_si,H) 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_charge,a)
-    else::                  CP(_set_clr,1) CPx(a)(xpart(b),ypart(b)) CP(_set_clr,0)
+    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)
   fi
@@ -753,25 +747,20 @@ def MC(text TXT)=
   margin_lr:=xpart(fmargin);
   margin_tb:=ypart(fmargin);
   %===============================================================================================
-  read_command(0)(TXT,|||);
-  %-----------------------------------------------------------------------------------------------
-  proc_bond_atom(1);
-  %-----------------------------------------------------------------------------------------------
-  if (cnt_group>0)and(sw_group_off=0): read_group(1); fi
-  %-----------------------------------------------------------------------------------------------
+  read_mcf(0)(TXT,|||);
+  proc_bond_atom(0)(1);
+  if (cnt_group>0)and(sw_group_off=0): read_group(0)(1); fi
   char_use_check;
   %-scaling---------------------------------------------------------------------------------------
-  if     blength>1: blen:=blength; proc_size_setup; proc_skeleton; proc_scaling;
-  elseif blength>0:
-    blen:=font_wd*blength;
-    proc_size_setup; proc_skeleton; proc_scaling;
+  if     blength>1: blen:=blength;         proc_size_setup; proc_skeleton(0); proc_scaling;
+  elseif blength>0: blen:=font_wd*blength; proc_size_setup; proc_skeleton(0); proc_scaling;
   else:
     blen:=3mm;
     proc_size_setup;
     if xpart(msize)<1: m_wd:=font_wd*xpart(msize); else: m_wd:=font_wd; fi
     if ypart(msize)<1: m_ht:=font_ht*ypart(msize); else: m_ht:=font_ht; fi
     for i=1 upto 6:
-      proc_skeleton; proc_scaling;
+      proc_skeleton(0); proc_scaling;
       if (mol_ht/mol_wd)>(m_ht/m_wd):
         if ypart(msize)>1: factor:=ypart(msize)/mol_ht;
         else:              factor:=((font_ht-2margin_tb)*ypart(msize))/mol_ht;
@@ -786,7 +775,7 @@ def MC(text TXT)=
       proc_size_setup;
     endfor
     if blen>max_blength:
-       blen:=max_blength; proc_size_setup; proc_skeleton; proc_scaling;
+       blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling;
     fi
   fi
   %-draw atom--------------------------------------------------------------------------------------
@@ -858,23 +847,23 @@ 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(parts_usr) &" "& decimal(parts_usr-parts_usr_start);
-%%%%  message "count of int ="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
+%%%  message "parts_usr ="& decimal(parts_usr) &" "& decimal(parts_usr-parts_usr_start);
+%%%  message "parts_int ="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
   %-----------------------------------------------------------------------------------------------
 enddef;
 %-------------------------------------------------------------------------------------------------
 def add_group=
   if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; 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
+  store_group(_jp_absA,nE) store_group(_com,_len_s)
+  if lineT<>nb: 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
+  if lineT<>nb: 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)
+  store_group(_com,_len_e) store_group(_com,_term)
   if f_lineT=0: lineT:=si; fi
   if f_lenT=0:  lenT:=crR; fi 
   if f_rotT=0:  rotT:=0;   fi
@@ -886,16 +875,16 @@ def store_group(expr a,b)=
   com_group[cnt_group][cnt_group[cnt_group]]:=a; par_group[cnt_group][cnt_group[cnt_group]]:=b;
 enddef;
 %=================================================================================================
-def read_group(expr n)=
+def read_group(expr a)(expr n)=
   save_cnt_group:=cnt_group;
-  save_cntD:=cntD[0];
+  save_cntD:=cntD[a];
   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];
+      cntD[a]:=cntD[a]+1; comD[a][cntD[a]]:=com_group[i][j]; parD[a][cntD[a]]:=par_group[i][j];
     endfor
   endfor
-  proc_bond_atom(save_cntD+1);
-  if cnt_group>save_cnt_group: read_group(save_cnt_group+1); fi
+  proc_bond_atom(a)(save_cntD+1);
+  if cnt_group>save_cnt_group: read_group(a)(save_cnt_group+1); fi
 enddef;
 %=================================================================================================
 def draw_frame(expr PS,LX,LY,PN)=
@@ -955,36 +944,29 @@ def char_use_check=
   fi
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def proc_bond_atom(expr n)=
+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;
   bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si;
   andAT:=markA:=markB:=0;
   %-----------------------------------------------------------------------------------------------
-  for i=n upto cntD[0]:
-  com:=comD[0][i]; par:=parD[0][i];
-  if com=_mk_bond:  if (par=0)and(rotT<>0): rotT:=0; fi  add_atom;
-  ef com=_set_adr:  adrT:=par;
-  ef com=_com: if     par=1: markA:=cntA; markB:=cntB; elseif par=2: markA:=markB:=0;
-               elseif par=3: termA;
-               elseif par=5: temp_lenE:=bondL; elseif par=6: bondL:=temp_lenE;
-               elseif par=7: temp_lenF:=bondL; elseif par=8: bondL:=temp_lenF; fi
-  ef com=_set_clr:
-     f_at:=par;
-     if par=1: if lineT<>si: f_lineT:=1; fi if rotT<>0:  f_rotT:=1; fi
-                   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
+  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;
+  ef com=_set_adr: adrT:=par;
+  ef com=_com: if par=_mark: markA:=cntA; markB:=cntB;
+               ef par=_moff: markA:=markB:=0;
+               ef par=_term: termA;
+               ef par=_len_s:  temp_lenE:=bondL; ef par=_len_e:  bondL:=temp_lenE;
+               ef par=_len_ss: temp_lenF:=bondL; ef par=_len_ee: bondL:=temp_lenF;
+               ef par=_group_s: f_at:=1; if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi
+                                  if lenT<>crR: f_lenT:=1;  fi if envT<>hz: f_envT:=1; fi
+               ef par=_group_e: f_at:=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=_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;
+  ef com=_group_si: 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_absA:  sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
   ef com=_chg_atom: numS[getA(adrT)]:=parD[par][1];
   ef com=_chg_len:  if par=_ring_len: bondL:=ringL; else: bondL:=par; fi
   ef com=_get_len:  if par=_tmp_len:  if bondL=crR: bondL:=lenT; fi
@@ -1024,38 +1006,33 @@ def check_adrA(expr n)=
 enddef;
 def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def proc_skeleton=
-  begingroup
-  save posBs,posBe;
-  pair posBs,posBe;
-  markA:=markB:=cntA:=cntB:=f_end:=f_bra:=rotT:=f_term:=f_at:=0;
+def proc_skeleton(expr a)=
+  markA:=markB:=cntA:=cntB:=f_end:=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[0]:
-  com:=comD[0][i]; par:=parD[0][i];
-  if com=_mk_bond:  if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
-  ef com=_com: if     par=1: markA:=cntA; markB:=cntB; elseif par=2: markA:=markB:=0;
-               elseif par=3: termB; fi
+  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);
+  ef com=_com: if par=_mark: markA:=cntA; markB:=cntB;
+               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_atom: termB; adrT:=getA(par); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0;
-  ef com=_jp_A_abs: adrT:=par; posBs:=posA[adrT];
-                           angT:=angX[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
+  ef com=_jp_absA: adrT:=par; posBs:=posA[adrT];
+                    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 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>=_groupA)and(com<=_groupH): rotT:=0;
+  ef com=_group_si: 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
   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)]);
   else:
   fi
   endfor
-  endgroup
 enddef;
 %-------------------------------------------------------------------------------------------------
 def add_bond(expr ROT)=
@@ -1070,9 +1047,7 @@ def add_bond(expr ROT)=
     if lenB[cntB+1]=_size_atom: posBe:=sfB(posBs,atom_wd,angT);
     else:
       nA:=lenB[cntB+1];
-      if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA);
-      else:    nB:=0;
-      fi
+      if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA); else: nB:=0; fi
       posBe:=sfB(posBs,nA*blen+nB,angT);
     fi
     posA[cntA+1]:=posBe; f_term:=0;
@@ -1098,19 +1073,13 @@ 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
+ 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;
 %--------------------------------------------------------------------------------------------------
 vardef proc_env(expr ANG,ENV)=
@@ -1220,6 +1189,7 @@ def draw_bond(expr NUM)=
              fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle Cp(col);
   ef nL=bd_: erase draw subpath(0.15,0.85) of zA wpcs 1.6bondgap;
              draw zA withpen penrazor rotated ap scaled bondgap Cp(col);
+  ef nL=nb:
   fi
   endgroup
 enddef;
@@ -1252,48 +1222,71 @@ 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)
   for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),:|); endfor
 Ph:=Ph1:='(?6,(_dl,-2),(_dl,-4),(_dl,-6)); Ph2:='(?6,(_dl,-1),(_dl,-3),(_dl,-5));
-!:=!1:='((_mk_bond,_arg_ang)); !!:='(!,(_set_adr,-1),(_set_line,db));
-!!!:='(!,,(_set_adr,-1),(_set_line,tm)); !0:='(<180,180);
+!:=!1:='((_mk_bond,_arg_ang)); !!:='(!~db); !!!:='(!~tm); !0:='(<180,180);
 for i=2  upto 20: ![i]:='(|:,(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,:|); endfor
-Me:='(); Et:='(!); Pr:=!x2:='(!,!); Bu:=!x3:='(!,!,!);
+Me:='(); Et:='(!); Pr:='(!,!); Bu:='(!,!,!);
 for i=4,5,6:   for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
 for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
 %=================================================================================================
-H :='("H");C:='("C");N:='("N");O:='("O");S:='("S");P:='("P");F:='("F");I:='("I");
-Si:='("{Si}");Al:='("{Al}");Mg:='("{Mg}");Zn:='("{Zn}");As:='("{As}");Cu:='("{Cu}");
-Ag:='("{Ag}");Au:='("{Au}");Sn:='("{Sn}");Cl:='("{Cl}");Br:='("{Br}");Li:='("{Li}");
+H :='("H");C:='("C");N:='("N");O:='("O");S:='("S");P:='("P");F:='("F");I:='("I");K:='("K");
+Si:='("{Si}");Al:='("{Al}");Mg:='("{Mg}");Zn:='("{Zn}");As:='("{As}");Co:='("{Co}");Cu:='("{Cu}");
+Ag:='("{Ag}");Au:='("{Au}");Sn:='("{Sn}");Cl:='("{Cl}");Br:='("{Br}");Li:='("{Li}");Cr:='("{Cr}");
 Na:='("{Na}");Ca:='("{Ca}");Hg:='("{Hg}");Ni:='("{Ni}");Ti:='("{Ti}");U:='("U");
-H[1]:='("{H^+^}");H[-1]:='("{H^-^}");C[1]:='("{C^+^}");C[-1]:='("{C^-^}");
-O[1]:='("{O^+^}");O[-1]:='("{O^-^}");N[1]:='("{N^+^}");N[-1]:='("{N^-^}");
-S[1]:='("{S^+^}");S[-1]:='("{S^-^}");P[1]:='("{P^+^}");P[-1]:='("{P^-^}");
+B:='("B");D:='("D");Fe:='("{Fe}");Mn:='("{Mn}");Se:='("{Se}");
+H[1]:= '("{H^+^}");  H[-1]:='("{H^-^}");  C[1]:='("{C^+^}");    C[-1]:='("{C^-^}");
+O[1]:= '("{O^+^}");  O[-1]:='("{O^-^}");  N[1]:='("{N^+^}");    N[-1]:='("{N^-^}");
+S[1]:= '("{S^+^}");  S[-1]:='("{S^-^}");  P[1]:='("{P^+^}");    P[-1]:='("{P^-^}");
 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^}");
+R:='("R");   R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^");   R5:='("{R^5^}");
+R6:='("R6"); R7:='("{R^7^}"); R8:='("{R^8^}"); R9:='("{R^9^}"); R10:='("R^10^"); R11:='("{R^11^}");
 %-------------------------------------------------------------------------------------------------
 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,(_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); 
-SMe:=S!:='(S,!); SEt:=S!2:='(S,!x2); SPr:=S!3:='(S,!x3); SiPr:=SMe!:='(S,!,iPr);
-COO:='(//O,!,O); COOMe:=COO!:='(COO,!); COOEt:=COO!2:='(COO,!x2); COOiPr:=COOMe!:='(COO,!,iPr);
-COOPr:=COO!3:='(COO,!x3); COOtBu:='(COO,!,tBu); COMe:=CO!:='(//O,!); COEt:=CO!2:='(//O,!x2);
-OCOMe:=OCO!:='(O,!,//O,!); NMeMe:=NMe!:='(N!,!); NHCOMe:=NHCO!:='(NH,!,//O,!);
-NHiPr:=NHMe!:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHMe:=NH!:='(NH,!); NHEt:=NH!2:='(NH,!x2);
-!NH!:='(!,NH,!); !CO!:='(!,//O,!); !OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !OMe:=!O!:='(!,OMe);
-!COOH:='(!,COOH); !CH3:='(!,CH3); !CN:='(!,CN); !iPr:=!Me!:='(!,iPr); !tBu:='(!,tBu); !Ph:='(!,Ph);
-!CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !F:='(!,F);
-!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl);
-CBr2:='(/Br,60,Br); CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl); CBr3:='(/Br,/Br^60,60,Br);
+NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH"); SO3:='("S{O_3_}"); NH:='(N,/H~nl);
+%-------------------------------------------------------------------------------------------------
+NMe:=N!:='(N,/_); iPr:=Me!:='(/_,60); tBu:='(/_,/_^60,60); SO:='(S,//O); SOO :='(S,//O^-35,//O^35);
+OMe:=O!:='(O,!); OEt:=O!2:='(O,!,!); OPr:=O!3:='(O,!,!,!); OiPr:=OMe!:='(O,!,iPr);
+SMe:=S!:='(S,!); SEt:=S!2:='(S,!,!); SPr:=S!3:='(S,!,!,!); SiPr:=SMe!:='(S,!,iPr);
+%-------------------------------------------------------------------------------------------------
+COO:='(//O,!,O); COOMe:=COO!:='(COO,!); COOEt:=COO!2:='(COO,!,!); COOiPr:=COOMe!:='(COO,!,iPr);
+COOPr:=COO!3:='(COO,!,!,!); COOtBu:='(COO,!,tBu);
+COMe:=CO!:='(//O,!); COEt:=CO!2:='(//O,!,!); COPr:=CO!3:='(//O,!,!,!);
+OCOMe:=OCO!:='(O,!,//O,!); NMeMe:=NMe!:='(N!,!); NMeEt:=NMe!2:='(N!,!,!); NMePr:=NMe!3:='(N!,!,!,!);
+NHCOMe:=NHCO!:='(NH,!,//O,!); NHiPr:=NHMe!:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHMe:=NH!:='(NH,!);
+NHEt:=NH!2:='(NH,!,!); NHPr:=NH!3:='(NH,!,!,!);
+%--------------------------------------------------------------------------------------------------
+!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2);
+!COMe:=!CO!:='(!,//O,!); !COEt:=!CO!2:='(!,CO!2); !COPr:=!CO!3:='(!,CO!3);
+!OMe:=!O!:='(!,O!); !OEt:=!O!2:='(!,O!2); !OPr:=!O!3:='(!,O!3); !OiPr:=!OMe!:='(!,OMe!);
+!SMe:=!S!:='(!,S!); !SEt:=!S!2:='(!,S!2); !SPr:=!S!3:='(!,S!3); !SiPr:=!SMe!:='(!,SMe!);
+!NHMe:=!NH!:='(!,NH!); !NHEt:=!NH!2:='(!,NH!2); !NHPr:=!NH!3:='(!,NH!3); !NHiPr:=!NHMe!:='(!,NHMe!);
+!COOH:='(!,COOH); !COOMe:=!COO!:='(!,COO!); !COOEt:=!COO!2:='(!,COO!2); !COOPr:=!COO!3:='(!,COO!3);
+!COOtBu:='(!,COOtBu); !OCOMe:=!OCO!:='(!,OCO!); !NMeMe:=!NMe!:='(!,NMe!);
+!NMeEt:=!NMe!2:='(!,NMe!2); !NMePr:=!NMe!3:='(!,NMe!3);
+!CH3:='(!,CH3); !CN:='(!,CN); !iPr:=!Me!:='(!,iPr); !tBu:='(!,tBu);
+!CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F);
+!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8); !Ph:='(!,Ph);
+%--------------------------------------------------------------------------------------------------
+!2OH:='(!,!,OH); !2COOH:='(!,!,COOH); !2NH2:='(!,!,NH2); !2CN:='(!,!,CN); !2NO2:='(!,!,NO2);
+!2CH3:='(!,!,CH3); !2CHO:='(!,!,CHO); !2SH:='(!,!SH); !2tBu:='(!,!,tBu); !2Cl:='(!,!,Cl);
+!2?5:='(!,!,?5); !2?6:='(!,!,?6); !2Ph:='(!,!,Ph);
+%--------------------------------------------------------------------------------------------------
+CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl); CBr2:='(/Br,60,Br);
+CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl); CBr3:='(/Br,/Br^60,60,Br);
+%--------------------------------------------------------------------------------------------------
+xCH3:='(/H,/H^60,60,H); xNH:='(N,/H); xNH2:='(N,/H,60,H); xNO2:='(N,//O,60~dm,O); xOH:='(O,!,H);
+xCHO:='(//O,!,H); xCOOH:='(//O,!,O,!,H); xCN:='(!~tm,N); xSH:='(S,!,H);
 %==================================================================================================
 init_par(parameter_list);
 %--------------------------------------------------------------------------------------------------
-%%%%%%message "count of parts_usr =" & decimal(parts_usr);
+parts_emb_end:=parts_usr;
+%%%%% message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_emb_end);
 %--------------------------------------------------------------------------------------------------
 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);
-  CHO:='(//O,!,H); COOH:='(//O,!,O,!,H); CN:='(!~tm,N); SH:='(S,!,H); !CH3:='(!,CH3); !OH:='(!,OH);
-  !NH2:='(!,NH2); !CHO:='(!,CHO); !COOH:='(!,COOH); !CN:='(!,CN); !SH:='(!,SH); !NO2:='(!,NO2);
+  CH3:=xCH3; NH:=xNH; NH2:=xNH2; NO2:=xNO2; OH:=xOH; CHO:=xCHO; COOH:=xCOOH; CN:=xCN; SH:=xSH;
+  !CH3:='(!,CH3); !OH:='(!,OH); !NH2:='(!,NH2); !CHO:='(!,CHO); !COOH:='(!,COOH); !CN:='(!,CN);
+  !SH:='(!,SH); !NO2:='(!,NO2); !2CH3:='(!,!CH3); !2OH:='(!,!OH); !2NH2:='(!,!NH2);
+  !2CHO:='(!,!CHO); !2COOH:='(!,!COOH); !2CN:='(!,!CN); !2SH:='(!,!SH); !2NO2:='(!,!NO2);
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def char_size_set(expr WD)(expr HT)(expr STR)=
@@ -1454,7 +1447,7 @@ fi
 endgroup
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def blank_str:= "            " enddef;
+def blank_str:= "                             " enddef;
 vardef fixed_r(expr n)(expr s)= (substring(0,n-length(s)) of blank_str)&s enddef;
 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;
@@ -1496,25 +1489,25 @@ def STb(expr ATOM)(text TXT)=
 enddef;
 %==================================================================================================
 tbl_cnt:=0;
-STa("C"   ,12.0107,   12.0000000);        STa("H"   , 1.00794,   1.00782503223);
-STa("{Al}",26.9815,   26.98153853);       STa("{As}",74.9216,   74.92159457);
-STa("B"   ,10.811,    11.00930536);       STa("{Br}",79.904,    78.9183376);
-STa("{Ca}",40.078,    39.962590863);      STa("{Cl}",35.453,    34.968852);
-STa("{Co}",58.933194, 58.93319429);       STa("{Cr}",51.9961,   51.94050623);
-STa("{Cu}",63.546,    62.92959772);       STa("D"   ,2.012,      2.01410177812);
-STa("F"   ,18.9984,   18.99840316273);    STa("{Fe}",55.845,    55.93493633);
-STa("{Hg}",200.59,   201.97064340);       STa("I"   ,126.90447,126.9044719);
-STa("K"   ,39.0983,   38.9637064864);     STa("{Li}",6.941,      7.0160034366);
-STa("{Mg}",24.305,    23.985041697);      STa("{Mn}",54.938044, 54.93804391);
-STa("N"   ,14.0067,   14.00307400443);    STa("{N^+^}",14.0067, 14.00307400443);
+STa("C"   ,12.0107,   12.0000000);       STa("H"   , 1.00794,   1.00782503223);
+STa("{Al}",26.9815,   26.98153853);      STa("{As}",74.9216,   74.92159457);
+STa("B"   ,10.811,    11.00930536);      STa("{Br}",79.904,    78.9183376);
+STa("{Ca}",40.078,    39.962590863);     STa("{Cl}",35.453,    34.968852);
+STa("{Co}",58.933194, 58.93319429);      STa("{Cr}",51.9961,   51.94050623);
+STa("{Cu}",63.546,    62.92959772);      STa("D"   ,2.012,      2.01410177812);
+STa("F"   ,18.9984,   18.99840316273);   STa("{Fe}",55.845,    55.93493633);
+STa("{Hg}",200.59,   201.97064340);      STa("I"   ,126.90447,126.9044719);
+STa("K"   ,39.0983,   38.9637064864);    STa("{Li}",6.941,      7.0160034366);
+STa("{Mg}",24.305,    23.985041697);     STa("{Mn}",54.938044, 54.93804391);
+STa("N"   ,14.0067,   14.00307400443);   STa("{N^+^}",14.0067, 14.00307400443);
 STa("{N^-^}",14.0067, 14.00307400443);
-STa("{Na}",22.98977,  22.9897692820);     STa("{Ni}",58.693,    57.93534241);
-STa("O"   ,15.9994,   15.99491461957);    STa("{O^-^}",15.9994, 15.99491461957);
-STa("{O^p^}",15.9994, 15.99491461957);    STa("P"   ,30.973762, 30.97376199842);
-STa("S"   ,32.065,    31.9720711744);     STa("{S^p^}",32.065,    31.9720711744);
+STa("{Na}",22.98977,  22.9897692820);    STa("{Ni}",58.693,    57.93534241);
+STa("O"   ,15.9994,   15.99491461957);   STa("{O^-^}",15.9994, 15.99491461957);
+STa("{O^p^}",15.9994, 15.99491461957);   STa("P"   ,30.973762, 30.97376199842);
+STa("S"   ,32.065,    31.9720711744);    STa("{S^p^}",32.065,    31.9720711744);
 STa("{S^m^}",32.065,  31.9720711744);
-STa("{Se}",78.971,    79.9165218);        STa("{Si}",28.0855,   27.97692653465);
-STa("{Sn}",118.71,   119.90220163);       STa("{Ti}",47.867,    47.94794198);
+STa("{Se}",78.971,    79.9165218);       STa("{Si}",28.0855,   27.97692653465);
+STa("{Sn}",118.71,   119.90220163);      STa("{Ti}",47.867,    47.94794198);
 STa("{Zn}",65.409,    63.92914201);
 %--------------------------------------------------------------------------------------------------
 STb("{H_2_}")("H","H"); STb("OH")("O","H"); STb("O{Na}")("O","{Na}"); STb("CN")("C","N");
@@ -1612,7 +1605,7 @@ def proc_report_out=
   out_file_name:=out_file_rep;
   printf "------------------------------------------------------------------";
   printf " Molecular name = "& inf_EN;
-  printf " Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
+  printf " Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[1]);
   printf " Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht);
   printf " Shift width * height  = "& fdr(10)(minX)&" * "&fdr(10)(minY);
   printf " Bond length = "&fdr(3)(blen)&"   Atom size   = "&fdr(3)(atom_wd);
@@ -1736,4 +1729,4 @@ def proc_bond_class(expr n)=
   else: nA:=1; nB:=0;
   fi
 enddef;
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%--------------------------------------------------------------------------------------------------