mcf2graph (31jan21)

git-svn-id: svn://tug.org/texlive/trunk@57575 c570f23f-e606-0410-a88d-b1316a301751

1 files changed, 267 insertions, 249 deletions

diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 49c50f02635..af136209e34 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.55     Copyright (c) 2013-2021   Akira Yamaji
+% mcf2graph ver 4.56     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,
@@ -37,9 +37,7 @@
 % Set to use plain.mp (label,arrow,atom)     : mpost -s labeloffset=2  FILENAME
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 tracingstats:=1;
-message "---------------------------------------------";
-message "This is mcf2graph ver 4.55  2021.01";
-message "---------------------------------------------";
+message "* This is mcf2graph ver 4.56  2021.01";
 %-------------------------------------------------------------------------------------------------
 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;
@@ -47,18 +45,16 @@ numeric save_num[],comD[][],parD[][],adrD[][],cntD[],tbl_atom[],tbl_group[][],f_
         tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_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[],mpc_name[],out_file_name,out_file_aux,
-        out_file_rep,out_file_mpc,aux_delimiter,atomfont,save_atomfont,save_defaultfont,temp_c,
-        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;
-pair    save_pair[],posA[],posM[][],msize,mposition,fsize,fmargin,save_mposition,posBs,posBe,
-        temp_p;
+string  info[],save_str[],tbl_atom_str[],strD[],tag[],out_file_name,out_file_aux,
+        out_file_rep,out_file_mpc,aux_delimiter,atomfont,mpfont,s_tag,s_var,
+        cal_FM,cal_MW,cal_MI,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
+pair    save_pair[],posA[],posM[][],msize,mposition,fsize,fmargin,save_mposition,posBs,posBe;
 picture mol_stru[],atom_picture,save_picture,temp_picture;
 path    arrow_path,dottedline_path,line_path,arrow_head;
 %-------------------------------------------------------------------------------------------------
-char_num:=str_cnt:=tbl_cnt:=proc_end:=mangle:=sw_label_emu:=sw_calc:=sw_ext_all:=0;
+char_num:=str_cnt:=tbl_cnt:=proc_end:=mangle:=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_group_off:=sw_single:=sw_arrow:=0;
+sw_rep_out:=sw_mol_out:=sw_group_off:=sw_single:=sw_arrow_emu:=0;
 numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095;
 %-------------------------------------------------------------------------------------------------
 aux_max:=max_inf_num:=20;
@@ -69,6 +65,7 @@ if (known green)and(known ahlength):
   f_MP:=1;
   color color_list[];
   prologues:=3;
+  mpfont:="uhvr8r";
   %-----------------------------------------------------------------------------------------
   atomfont:=defaultfont:="";
   out_file_aux:=jobname&"-info.aux";
@@ -78,12 +75,13 @@ if (known green)and(known ahlength):
   %--default ahangle=45---------------------------------------------------------------------
   if     ahangle=0:  outputformat:="eps";                      % eps format(.mps)
   elseif ahangle=1:  outputformat:="png"; hppp:=vppp:=0.12;    % png format(600dpi)
-  elseif ahangle=2:  outputformat:="svg";                      % svg format
-  elseif ahangle=3:  outputformat:="eps";                      % eps format(.eps)
-  %
   elseif ahangle=11: outputformat:="png"; hppp:=vppp:=0.24;    % png format(300dpi)
   elseif ahangle=12: outputformat:="png"; hppp:=vppp:=0.10;    % png format(720dpi)
   elseif ahangle=13: outputformat:="png"; hppp:=vppp:=0.06;    % png format(1200dpi)
+  elseif ahangle=14: outputformat:="png"; hppp:=vppp:=0.04;    % png format(1800dpi)
+  elseif ahangle=15: outputformat:="png"; hppp:=vppp:=0.03;    % png format(2400dpi)
+  elseif ahangle=2:  outputformat:="svg";                      % svg format
+  elseif ahangle=3:  outputformat:="eps";                      % eps format(.eps)
   fi
   %--default ahlength=4---------------------------------------------------------------------
   if     ahlength=1: sw_aux_out:=1; bboxmargin:=0;      % output aux file
@@ -98,8 +96,8 @@ if (known green)and(known ahlength):
   elseif bboxmargin=3: def shipit = enddef;proc_end:=1; % No image file ,first font only
   fi
   %--default labeloffset=3------------------------------------------------------------------
-  if     labeloffset=1: sw_arrow:=1; defaultfont:="uhvr8r";           % plain.mp label
-  elseif labeloffset=2: sw_arrow:=1; defaultfont:=atomfont:="uhvr8r"; % plain.mp label,atom
+  if     labeloffset=1: defaultfont:=mpfont;            % mpost label
+  elseif labeloffset=2: defaultfont:=atomfont:=mpfont;  % mpost label,atom
   fi
   %--default outputtemplate:="%j-%3c."&"mps"------------------------------------------------
   if (outputformat="eps")and(ahangle<>3): outputtemplate:="%j-%3c."&"mps";
@@ -114,8 +112,8 @@ if (known green)and(known ahlength):
   if atomfont="":    atomfont:="draw";    fi % default atom font
   if defaultfont="": defaultfont:="draw"; fi % default label font
   %-----------------------------------------------------------------------------------------
-else: f_MP:=0;
-  %------------------------------------
+else:
+  f_MP:=0;
   def image = image_emu enddef;
   def llcorner = llcorner_emu enddef;
   def lrcorner = lrcorner_emu enddef;
@@ -126,7 +124,6 @@ else: f_MP:=0;
   dotlabeldiam:=3bp;
   def Cp(expr s) = enddef;
   def color = transform enddef;
-  sw_arrow:=0;
   atomfont:="draw";
   defaultfont:="draw";
   mode_setup;
@@ -134,28 +131,27 @@ fi
 clearit;
 %--------------------------------------------------------------------------------------------------
 if f_MP=1:
-  if     bboxmargin=0: message "output no image file";
-  elseif bboxmargin=1: message "output first font only";
-  elseif bboxmargin=3: message "no image,first only";
+  if     bboxmargin=0: message "* output no image file";
+  elseif bboxmargin=1: message "* output first font only";
+  elseif bboxmargin=3: message "* no image,first only";
   fi
-  message "jobname="&jobname;
-  message "numbersystem="&numbersystem;
-  if     ahlength=1: message "output aux file";
-                     message "out_file_aux="&out_file_aux;
-                     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)";
-                     message jobname&"-nnn-"&"inf_EN"&".mol";
-  elseif ahlength=6: message "output MOL file(V3000)";
-                     message jobname&"-nnn-"&"inf_EN"&".mol";
+  message "* jobname="&jobname;
+  message "* numbersystem="&numbersystem;
+  if     ahlength=1: message "* output aux file";
+                     message "* out_file_aux="&out_file_aux;
+                     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)";
+                     message "* "&jobname&"-nnn-"&"inf_EN"&".mol";
+  elseif ahlength=6: message "* output MOL file(V3000)";
+                     message "* "&jobname&"-nnn-"&"inf_EN"&".mol";
   fi
-  message "outputformat="&outputformat;
-  if outputformat="png": message "hppp="&decimal(hppp)&"/vppp="&decimal(vppp); fi
-  message "outputtemplate="&outputtemplate;
-  message "atomfont="&atomfont;
-  message "defaultfont="&defaultfont;
-  message "---------------------------------------------";
+  message "* outputformat="&outputformat;
+  if outputformat="png": message "* hppp="&decimal(hppp)&"/vppp="&decimal(vppp); fi
+  message "* outputtemplate="&outputtemplate;
+  message "* atomfont="&atomfont;
+  message "* defaultfont="&defaultfont;
 fi
 %--------------------------------------------------------------------------------------------------
 let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif;
@@ -195,20 +191,20 @@ 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_charge,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,
-  _group_s,_group_e,_rest,si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,si_,wf_,wb_,bd_);
+  _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,
+  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=
-  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,
+  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_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,
   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,dottedline_gap,
-  Me,Et,Pr,Bu,iPr,tBu,CH3,NH,NH2,NO2,OH,CHO,COOH,CN,SH,
-  !CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH
+  Me,Et,CH3,NH,NH2,NO,NO2,OH,CHO,COOH,CN,SH,!CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH
 enddef;
 %--------------------------------------------------------------------------------------------------
 def ]]]=] ] ] enddef;
@@ -251,13 +247,14 @@ enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def beginfont(text s)=
   begingroup
-  save f_beginchar,f_ext,blen,ext,add,ang_br;
+  save ',f_beginchar,f_ext,blen,ext,add,ang_br;
   %------------------------------------------------------------------------------------------------
   def ext=ext_to_font enddef;
   def add=add_to_molecule enddef;
+  vardef '(text TXT)== read_mcf(incr parts_cnt)((_com,_mark),TXT,(_com,_rest)); parts_cnt enddef;
   %------------------------------------------------------------------------------------------------
   inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:="-";
-  cal_MW:=cal_MW_str:=cal_MI:=cal_MI_str:=cal_FM:="";
+  cal_MW:=cal_MI:=cal_FM:="";
   %------------------------------------------------------------------------------------------------
   parts_cnt:=parts_usr_start;
   parts_int:=parts_int_start;
@@ -316,8 +313,8 @@ def endfont=
   endgroup;
   if proc_end=1: scantokens("bye"); fi
   %-----------------------------------------------------------------------------------------------
-%%  message "parts_cnt (0)="& decimal(parts_cnt) &" "& decimal(parts_usr-parts_usr_start);
-%%  message "parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
+%%  message "* parts_cnt (0)="& decimal(parts_cnt) &" "& decimal(parts_usr-parts_usr_start);
+%%  message "* parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
   %-----------------------------------------------------------------------------------------------
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -479,7 +476,7 @@ vardef change_atom(expr a,b)=
     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)
+    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)
@@ -502,30 +499,27 @@ def com_par_ex(expr f)(expr c)(expr a,b)=
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def puts(expr POS)(expr STR)=
+  begingroup
+  save temp_c,temp_p;
+  pair temp_p;
+  string temp_c;
   temp_p:=POS;
-  nB:=defaultscale*defaultsize;
-  nC:=0;
-  %------------------------------------------------------------------------------------------------
-  for i=0 upto length(STR)-1:
-    temp_c:=subc(i,STR);
-      if sw_label_emu=1:
-      if     temp_c="_": nC:=iif(nC=-0.5,0,-0.5);
-      elseif temp_c="^": nC:=iif(nC= 0.5,0, 0.5);
-      else:
-        if defaultfont="draw":
-          draw_char(temp_c,temp_p+(0,nB*nC),nB,ratio_thickness_char*defaultscale*defaultsize,0);
-          temp_p:=temp_p+(nB*tbl_char_wd[ASCII(temp_c)],0);
-        else:
-          temp_picture:=temp_c infont defaultfont scaled defaultscale;
-          addto currentpicture also temp_picture shifted (temp_p+(0,nB*nC));
-          temp_p:=temp_p+(lrcorner temp_picture-llcorner temp_picture);
-        fi
-      fi
-    else:
-      draw_char(temp_c,temp_p,nB,ratio_thickness_char*defaultscale*defaultsize,0);
-      temp_p:=temp_p+(nB*tbl_char_wd[ASCII(temp_c)],0);
-    fi
-  endfor
+  nC:=defaultscale*defaultsize;
+  if (defaultfont="draw")or(f_MP=0):
+    for i=0 upto length(STR)-1:
+      temp_c:=subc(i,STR);
+      draw_char(temp_c,temp_p,nC,ratio_thickness_char*nC,0);
+      temp_p:=temp_p+(nC*tbl_char_wd[ASCII(temp_c)],0);
+    endfor
+  else:
+    for i=0 upto length(STR)-1:
+      temp_c:=subc(i,STR);
+      temp_picture:=temp_c infont defaultfont scaled defaultscale;
+      addto currentpicture also temp_picture shifted temp_p;
+      temp_p:=temp_p+(lrcorner temp_picture-llcorner temp_picture);
+    endfor
+  fi
+  endgroup
 enddef;
 %==================================================================================================
 def ext_setup=
@@ -534,14 +528,14 @@ def ext_setup=
   labeloffset:=3bp;
   save em;
   em=defaultscale*defaultsize;
-  if (f_MP=0)or(sw_label_emu=1):
+  if (defaultfont="draw")or(f_MP=0):
     save label,dotlabel;
     def label    = label_emu enddef;
     def dotlabel = dotlabel_emu enddef;
   else:
-    defaultfont:="uhvr8r";
+    defaultfont:=mpfont;
   fi
-  if (sw_arrow=0)or(f_MP=0):
+  if (sw_arrow_emu=1)or(f_MP=0):
     save drawarrow,drawdblarrow;
     def drawarrow = drawarrow_emu enddef;
     def drawdblarrow = drawdblarrow_emu enddef;
@@ -587,7 +581,7 @@ enddef;
 %--------------------------------------------------------------------------------------------------
 def ext_to_font(text TXT)=
   begingroup
-  save w,h,wd,ht,n,p,am,aw,__,**,<<,=>,/*;
+  save w,h,An,Bn,wd,ht,n,p,am,aw,__,**,<<,=>,/*;
   pair __,p[];
   let ** = scaled;
   let << = rotated;
@@ -598,6 +592,8 @@ def ext_to_font(text TXT)=
   ext_setup;
   w:=xpart(fsize);
   h:=ypart(fsize);
+  An:=cntA;
+  Bn:=cntB;
   w0:=w-2margin_lr;
   h0:=h-2margin_tb;
   p0:=(margin_lr,margin_tb);
@@ -667,23 +663,20 @@ vardef lone_pair_add expr ANG=
 enddef;
 %--------------------------------------------------------------------------------------------------
 vardef label_emu@#(expr OBJ,POS) = %% modified 'thelabel@#(expr s,z)' of plain.mp
-  save oft,fx,fy,wds,sC,pA,pB,pC,pD;
+  save oft,fx,fy,wds,pA,pB,pC,pD,sC;
   pair oft,oft.lft,oft.rt,oft.top,oft.bot,oft.ulft,oft.llft,oft.urt,oft.lrt,pA,pB,pC,pD;
-  string sC;
   wds:=0;
+  nC:=defaultscale*defaultsize;
   %---------------------------------------------------------------
   if string OBJ:
-    for i=0 upto length(OBJ)-1:
-      sC:=subc(i,OBJ);
-      if not((sw_label_emu=1)and((sC="_")or(sC="^"))):
-        if (defaultfont="draw")or(f_MP=0):
-          wds:=wds+defaultscale*defaultsize*tbl_char_wd[ASCII(sC)];
-        else:
-          temp_picture:=sC infont defaultfont scaled defaultscale;
-          wds:=wds+xpart(lrcorner temp_picture-llcorner temp_picture);
-        fi
-      fi
-    endfor
+    if (defaultfont="draw")or(f_MP=0):
+      for i=0 upto length(OBJ)-1: wds:=wds+nC*tbl_char_wd[ASCII(subc(i,OBJ))]; endfor
+    else:
+      for i=0 upto length(OBJ)-1:
+        temp_picture:=subc(i,OBJ) infont defaultfont scaled defaultscale;
+        wds:=wds+xpart(lrcorner temp_picture-llcorner temp_picture);
+      endfor
+    fi
   fi
   %---------------------------------------------------------------
   oft:=     (  0,  0);   fx:=0.5;      fy:=0.5;
@@ -697,7 +690,7 @@ vardef label_emu@#(expr OBJ,POS) = %% modified 'thelabel@#(expr s,z)' of plain.m
   oft.lrt:= ( .7,-.7);   fx.lrt:=0;    fy.lrt:=1;
   %---------------------------------------------------------------
   if string OBJ:
-    puts(POS+(labeloffset*oft@#)-(wds*fx@#,defaultscale*defaultsize*fy@#))(OBJ);
+    puts(POS+(labeloffset*oft@#)-(wds*fx@#,nC*fy@#))(OBJ);
   elseif picture OBJ:
     pA:=llcorner(OBJ);
     pB:=urcorner(OBJ);
@@ -748,9 +741,9 @@ 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,
-       f_lenT,f_envT,sA,sC,factor,m_wd,m_ht,defaultsize,defaultscale;
-  %-----------------------------------------------------------------------------------------------
-  string sA,sC;
+       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
@@ -805,10 +798,7 @@ def MC(text TXT)=
       draw_char(sA,temp_p,atom_wd,bond_pen_wd*ratio_char_bond,0);
     else: sA:="";
     fi
-    nA:=length(strD[numS[i]]); sC:=substring(nA-3,nA-2) of strD[numS[i]];
-    if (sA="+")or(sC="+"): chargeA[i]:=1; ef (sA="-")or(sC="-"): chargeA[i]:=-1;
-    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
@@ -859,7 +849,7 @@ def MC(text TXT)=
   mol_stru[cntM]:=currentpicture;
   clearit;
   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
+  if ((sw_aux_out>=1)or(sw_rep_out=1)or(sw_mol_out>=1)or(sw_calc=1)): proc_calc; fi
 enddef;
 %-------------------------------------------------------------------------------------------------
 def add_group=
@@ -1000,7 +990,7 @@ def proc_bond_atom(expr a)(expr n)=
   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_charge: andA[getA(par)]:=andAT; andAT:=0; if rotT<>0: and_rot[getA(par)]:=rotT; fi
+  ef com=_chg_and:    andA[getA(par)]:=andAT; andAT:=0; if rotT<>0: and_rot[getA(par)]:=rotT; fi
   else:
   fi
   endfor
@@ -1139,7 +1129,13 @@ def draw_atom(expr NUM)=
       if     sB="_": pB:=iif(pB=(0,0),(0,-.5atom_wd),(0,0));
       elseif sB="^": pB:=iif(pB=(0,0),(0, .5atom_wd),(0,0));
       elseif (sB<>"{")and(sB<>"}"):
-        if (atomfont<>"draw")and(f_MP=1):
+        if (atomfont="draw")or(f_MP=0):
+          f_wd:=atom_wd*tbl_char_wd[ASCII(sB)];
+          if dx=-1: pA:=pA-(f_wd,0); fi
+          draw_char(sB,pA+pB,atom_wd,bond_pen_wd*ratio_char_bond,NUM);
+          if sw_aframe=1: draw_frame(pA+pB,f_wd,atom_wd,thickness_aframe); fi
+          if dx=1: pA:=pA+(f_wd,0); fi
+        else:
           atom_picture:=sB infont atomfont;
           f_wd:=(xpart(lrcorner atom_picture)-xpart(llcorner atom_picture))*r_ff;
           f_ht:=(ypart(urcorner atom_picture)-ypart(llcorner atom_picture))*r_ff;
@@ -1148,12 +1144,6 @@ def draw_atom(expr NUM)=
             shifted (pA+pB+(f_wd*ratio_atomgap_atom,f_ht*ratio_atomgap_atom)) Cp(colorA[NUM]);
           if sw_aframe=1: draw_frame(pA+pB,f_wd,f_ht,thickness_aframe); fi
           if dx=1: pA:=pA+(f_wd,0); fi
-        else:
-          f_wd:=atom_wd*tbl_char_wd[ASCII(sB)];
-          if dx=-1: pA:=pA-(f_wd,0); fi
-          draw_char(sB,pA+pB,atom_wd,bond_pen_wd*ratio_char_bond,NUM);
-          if sw_aframe=1: draw_frame(pA+pB,f_wd,atom_wd,thickness_aframe); fi
-          if dx=1: pA:=pA+(f_wd,0); fi
         fi
         wdA[NUM]:=wdA[NUM]+f_wd;
       fi
@@ -1201,12 +1191,26 @@ def draw_bond(expr NUM)=
   ef nL=vf: draw zA Cp(col);draw sfrt(Le,bondgap,ang-150)--Le--sfrt(Le,bondgap,ang+150) Cp(col);
   ef nL=vb: draw zA Cp(col);draw sfrt(Ls,bondgap,ang-30)--Ls--sfrt(Ls,bondgap,ang+30) Cp(col);
   ef nL=si_: erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap; draw zA Cp(col);
+  ef nL=dl_: erase draw subpath (0.15,0.85) of sfrt(subpath pA of zA,.5bondgap,ap) wpcs 1.8bondgap;
+             draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,ap) Cp(col);
+  ef nL=dr_: erase draw subpath (0.15,0.85) of sfrt(subpath pA of zA,.5bondgap,am) wpcs 1.8bondgap;
+             draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,am) Cp(col);
+  ef nL=dm_: erase draw subpath(0.15,0.85) of zA wpcs 1.8 bondgap;
+             draw sfrt(zA,bondgap/1.75,ap) Cp(col); draw sfrt(zA,bondgap/1.75,am) Cp(col);
   ef nL=wf_: erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,am)) wpcs 0.8bondgap;
              erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,ap)) wpcs 0.8bondgap;
              fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle Cp(col);
   ef nL=wb_: erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,am)--Le) wpcs 0.8bondgap;
              erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,ap)--Le) wpcs 0.8bondgap;
              fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle Cp(col);
+  ef nL=zf_: erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,am)) wpcs 0.8bondgap;
+             erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap;
+             erase draw subpath (0.15,0.85) of (Ls--sfrt(Le,ww,ap)) wpcs 0.8bondgap;
+             wz_put(Ls,sfrt(Le,ww,ap),sfrt(Le,ww,am));
+  ef nL=zb_: erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,am)--Le) wpcs 0.8bondgap;
+             erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap;
+             erase draw subpath (0.15,0.85) of (sfrt(Ls,ww,ap)--Le) wpcs 0.8bondgap;
+             wz_put(Le,sfrt(Ls,ww,am),sfrt(Ls,ww,ap));
   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:
@@ -1235,114 +1239,6 @@ vardef frame_str(expr NUM)=
   (posA[NUM]-(.5nA+iif((dxA[NUM]=-1)and(wdA[NUM]>atom_wd),nB-nA,0),.5nA))
 enddef;
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-vardef STa(expr ATOM,WT,MI)=
-  str_cnt:=str_cnt+1; parts_cnt:=parts_cnt+1; tbl_cnt:=tbl_cnt+1;
-  comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1;
-  strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=ATOM;
-  tbl_atom[tbl_cnt]:=0;
-  tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI;
-  parts_cnt
-enddef;
-%-------------------------------------------------------------------------------------------------
-vardef STb(expr ATOM)(text TXT)=
-  str_cnt:=str_cnt+1; parts_cnt:=parts_cnt+1; tbl_cnt:=tbl_cnt+1; 
-  comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1;
-  strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=ATOM;
-  tbl_atom[tbl_cnt]:=0;
-  for list=TXT:
-    tbl_atom[tbl_cnt]:=tbl_atom[tbl_cnt]+1;
-    tbl_group[tbl_cnt][tbl_atom[tbl_cnt]]:=list-parts_emb_start;
-  endfor
-  parts_cnt
-enddef;
-%=================================================================================================
-parts_int:=parts_emi_start;
-parts_cnt:=parts_emb_start;
-%-------------------------------------------------------------------------------------------------
-C:= STa("C"   ,12.0107,   12.0000000);       H:= STa("H"  , 1.00794,   1.00782503223);
-Al:=STa("{Al}",26.9815,   26.98153853);      As:=STa("{As}",74.9216,   74.92159457);
-B:= STa("B"   ,10.811,    11.00930536);      Br:=STa("{Br}",79.904,    78.9183376);
-Ca:=STa("{Ca}",40.078,    39.962590863);     Cl:=STa("{Cl}",35.453,    34.968852);
-Co:=STa("{Co}",58.933194, 58.93319429);      Cr:=STa("{Cr}",51.9961,   51.94050623);
-Cu:=STa("{Cu}",63.546,    62.92959772);      D:= STa("D"   ,2.012,      2.01410177812);
-F:= STa("F"   ,18.9984,   18.99840316273);   Fe:=STa("{Fe}",55.845,    55.93493633);
-Hg:=STa("{Hg}",200.59,   201.97064340);      I:= STa("I"   ,126.90447,126.9044719);
-K:= STa("K"   ,39.0983,   38.9637064864);    Li:=STa("{Li}",6.941,      7.0160034366);
-Mg:=STa("{Mg}",24.305,    23.985041697);     Mn:=STa("{Mn}",54.938044, 54.93804391);
-Na:=STa("{Na}",22.98977,  22.9897692820);    Ni:=STa("{Ni}",58.693,    57.93534241);
-N:= STa("N"   ,14.0067,   14.00307400443);   O:= STa("O"   ,15.9994,   15.99491461957);
-P:= STa("P"   ,30.973762, 30.97376199842);   S:= STa("S"   ,32.065,    31.9720711744);
-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);         Zn:=STa("{Zn}",65.409,    63.92914201);
-tbl_atom_end:=tbl_cnt;
-%-------------------------------------------------------------------------------------------------
-CH3:=STb("C{H_3_}")(C,H,H,H); CH2:=STb("C{H_3_}")(C,H,H); CN:=STb("CN")(C,N); OH:=STb("OH")(O,H);
-COOH:=STb("COOH")(C,O,O,H); SH:= STb("SH")(S,H); CHO:=STb("CHO")(C,H,O);
-NO2:=STb("N{O_2_}")(N,O,O); NH2:=STb("N{H_2_}")(N,H,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
-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
-Me:='(); Et:='(!); Pr:='(!,!); Bu:='(!,!,!); iPr:=?!:='(/_,!); tBu:=??!:='(/_,/_^60,60);
-%-------------------------------------------------------------------------------------------------
-NH:='(N,/H~nl); N!:='(N,/_); N!2:='(N,/!); SO:='(S,//O); SOO:='(S,//O^-35,//O^35);
-O!:='(O,!); O!2:='(O,!,!); O!3:='(O,!,!,!); O!?!:='(O,!,?!); O!??!:='(O,!,??!);
-S!:='(S,!); S!2:='(S,!,!); S!3:='(S,!,!,!); S!?!:='(S,!,?!); S!??!:='(S,!,??!);
-%-------------------------------------------------------------------------------------------------
-COO:='(//O,!,O); COO!:='(COO,!); COO!2:='(COO,!,!); COO!??:='(COO,!,?!); COO!3:='(COO,!,!,!);
-CO!:='(//O,!); CO!2:='(//O,!,!); CO!3:='(//O,!,!,!); OCO!:='(O,!,//O,!);
-N?!:='(N!,!); N?!2:='(N!,!,!); NH!:='(NH,!); NH!2:='(NH,!,!); NH!3:='(NH,!,!,!);
-NH!?!:='(NH,!,?!); NHCO!:='(NH,!,//O,!); CONH2:='(//O,!,NH2); ??:='(/_^35,/_^-35);
-%-------------------------------------------------------------------------------------------------
-!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !CO!:='(!,//O,!); !CO!2:='(!,CO!2); !CO!3:='(!,CO!3);
-!O!:='(!,O!); !O!2:='(!,O!2); !O!3:='(!,O!3);
-!S!:='(!,S!); !S!2:='(!,S!2); !S!3:='(!,S!3);
-!NH!:='(!,NH!); !NH!2:='(!,NH!2); !NH!3:='(!,NH!3);
-!COOH:='(!,COOH); !COO!:='(!,COO!); !COO!2:='(!,COO!2);
-!CH3:='(!,CH3); !CN:='(!,CN); !?!:='(!,?!); !??!:='(!,??!);
-!CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F);
-!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8); !Ph:='(!,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);
-%-------------------------------------------------------------------------------------------------
-lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
-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
-%-------------------------------------------------------------------------------------------------
-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^}");
-%-------------------------------------------------------------------------------------------------
-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 "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_cnt);
-%%%%message "parts_emi =" & decimal(parts_emi_start) &" => " & decimal(parts_int);
-%-------------------------------------------------------------------------------------------------
-def expand_set=
-  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);
-enddef;
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def char_size_set(expr WD)(expr HT)(expr STR)=
   for j=0 upto length(STR)-1:
     nA:=ASCII(subc(j,STR)); tbl_char_wd[nA]:=WD; tbl_char_ht[nA]:=HT;
@@ -1352,9 +1248,9 @@ enddef;
 char_size_set(  1)(  1)("CGHMNOQW");
 char_size_set( .9)(  1)("ABDFIJKPRSTUVXY/><#\%@");
 char_size_set( .8)(  1)("ELZ&");
-char_size_set( .7)(  1)(" ()[]0123456789nh=tfg?~");
+char_size_set( .7)(  1)(" ()[]0123456789nh=tfg?~^");
 char_size_set( .7)( .9)("$");
-char_size_set( .7)( .7)("-+*");
+char_size_set( .7)( .7)("-+*_");
 char_size_set(.45)(.95)("l");
 char_size_set(.75)( .8)("opq");
 char_size_set( .8)( .8)("e");
@@ -1363,7 +1259,7 @@ char_size_set( .7)( .8)("abdcksuvrxyz");
 char_size_set(.35)( .9)("i");
 char_size_set( .5)( .9)("j");
 char_size_set(.35)(  1)("!|");
-char_size_set( .4)(  1)(".,:;'`^");
+char_size_set( .4)(  1)(".,:;'`");
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 def draw_char(expr CHR,POS,WD,PEN,NUM)=
 begingroup
@@ -1496,6 +1392,8 @@ ef sC="~": dw (hP,.8aH)..(.3aW,.9aH)..(.6aW,.7aH)..(fW,.8aH);
 ef sC="&": cdw Z21..(hW,.35aH)..(.25aW,.75aH)..(hW,.fH)..(.75aW,.75fH)..(hP,.3aH)..(hW,.hP)..Z10;
 ef sC="@": cdw sbp(0,.7)zO; dwv (fW,hH)--(fW,0);
            dw (fW,.45aH)..(.7aW,.75aH)..(.3aW,.45aH)..(.7aW,.15aH)..cycle;
+ef sC="_": dwh Z01--Z04;
+ef sC="^": dwv (hP,.6aH)..(.5aW,.7aH)..(fW,.6aH);
 else:
 fi
 endgroup
@@ -1515,16 +1413,23 @@ def warning_bond(expr a)=
 enddef;
 %-------------------------------------------------------------------------------------------------
 vardef cut_paren(expr ATOM)=
- if     length(ATOM)=4: substring (1,3) of ATOM
- elseif length(ATOM)=6: substring (1,2) of ATOM
- else: ATOM
- fi
+  save temp_c,temp_s;
+  string temp_c,temp_s;
+  temp_s:="";
+  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
+    endfor
+    temp_s
+  else: ATOM
+  fi
 enddef;
 %=================================================================================================
 def proc_calc=
   begingroup
-  save warning_cnt,MWp,knownA,bondC,tmp_wtp,bond_cnt,hideH_cnt;
-  hideH_cnt:=warning_cnt:=num_MW:=num_MI:=MWp:=tbl_atom_max:=0;
+  save warning_cnt,knownA,bondC,tmp_wtp,bond_cnt,hideH_cnt;
+  hideH_cnt:=warning_cnt:=num_MW:=num_MI:=cen_MW:=cen_MI:=tbl_atom_max:=0;
   nE:=parts_emb_start;
   for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
   for i=1 upto cntA:
@@ -1582,8 +1487,10 @@ def proc_calc=
   for i=1 upto tbl_atom_max:
     if sumA[i]>=1:
       nA:=tbl_atom_wt[i]/100*sumA[i];
-      MWp:=MWp+nA;
-      if (MWp<40)and(nA<40):
+      nB:=tbl_atom_mi[i]/100*sumA[i];
+      cen_MW:=cen_MW+nA;
+      cen_MI:=cen_MI+nB;
+      if (cen_MW<40)and(cen_MI<40):
         num_MW:= num_MW+tbl_atom_wt[i]*sumA[i];
         num_MI:= num_MI+tbl_atom_mi[i]*sumA[i];
       fi
@@ -1591,8 +1498,10 @@ def proc_calc=
     fi
   endfor
   %-------------------------------------------------------------------------------------
-  cal_MI:=substring (0,10) of decimal(num_MI);
-  cal_MW:=substring (0,8)  of decimal(num_MW);
+  if cen_MW<40: cal_MW:=substring (0,8) of decimal(num_MW);
+  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
@@ -1655,49 +1564,44 @@ def proc_report_out=
   printf " Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
           " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(hideH_cnt);
   printf "------------------------------------------------------------------";
-  printf "< NO. >(  x axis   ,   y axis   )<  atom(s)    ><bond><hideH><chg>";
+  printf "< NO. ><atom(s) >(  x axis   ,   y axis   )<bond><hideH><chg>";
   for i=1 upto cntA:
-    printf " A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/blen))&" , "&
-            fdr(10)(round_auto(ypart(posA[i])/blen))&" )  "&
-            fixed_l(12)(strD[numS[i]])&"  "&fdr(3)(Bcnt[i])
-            &iif(hideH[i]>0,fdr(6)(hideH[i]),"        ")
+    printf " A"&fdl(6)(i)&fixed_l(8)(cut_paren(strD[numS[i]]))&
+           " ("&fdr(10)(round_auto(xpart(posA[i])/blen))&" , "&
+            fdr(10)(round_auto(ypart(posA[i])/blen))&" ) "&fdr(4)(Bcnt[i])&
+            iif(hideH[i]>0,fdr(6)(hideH[i]),"        ")
             if chargeA[i]<>0: &fdr(4)(chargeA[i]) fi;
   endfor
   printf "------------------------------------------------------------------";
-  printf "< NO. ><  bond   (sdt)><angle + (  +-  )><length (   pt   )>";
+  printf "< NO. ><  bond   (sdt)><angle +(  +-  )><length (   pt   )>";
   for i=1 upto cntB:
     nC:=lenB[i]; if nC=_size_atom: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
     if lineB[i]<>0:
       nB:=angB[i]; if nB>180: nB:=nB-360; fi
       printf " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
-              " ("&fdr(3)(bondC[i]-si+1)&")"&fdr(9)(round_auto(angB[i]))&
+              " ("&fdr(3)(bondC[i])&")"&fdr(8)(round_auto(angB[i]))&
               " ("&fdr(6)(round_auto(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round_auto(nC*blen))&")";
     fi
   endfor
   printf "------------------------------------------------------------------";
   printf "<atom>( atom wt )[ mi wt   ]  < cnt > < sum wt   >[ sum mi wt  ]";
-  if MWp<=40: cal_MW_str:=cal_MW; cal_MI_str:=cal_MI; 
-  else:       cal_MW_str:=fdr(10)(MWp)&" * 100"; cal_MI_str:=fdr(10)(MIp)&" * 100";
-  fi
   for i=1 upto tbl_atom_max:
     if sumA[i]>=1:
        nA:=tbl_atom_wt[i]/100*sumA[i]; nB:=tbl_atom_mi[i]/100*sumA[i];
        printf " "&
          fixed_l(5)(cut_paren(tbl_atom_str[i]))&
-         "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&
-         " * "&fdr(4)(sumA[i])&" = "
-       if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
-       else:     &fdr(12)(nA)&" * 100"&"["&fdr(12)(nA)&" * 100"&"]";
+         "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(4)(sumA[i])
+       if nA<40: &fdr(15)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
+       else:     &fdr(11)(nA)&"*100"&"["&fdr(9)(nB)&"*100"&"]";
        fi
      fi
   endfor
-  printf " Molecular Weight  [Mono Isotopic]  = "&
-    fixed_r(12)(cal_MW_str)&"["&fixed_r(12)(cal_MI_str)&"]";
+  printf " Molecular Weight [Mono Isotopic] =   "&fixed_r(12)(cal_MW)&"["&fixed_r(12)(cal_MI)&"]";
   printf "------------------------------------------------------------------";
-  printf " Weight  Calc: " &cal_MW_str &" / Input: "
-    if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(num_MW-scantokens(inf_MW)) fi;
+  printf " Weight  Calc: " &cal_MW &" / Input: "
+    if inf_MW<>"-": &inf_MW &" / weight gap= " &decimal(num_MW-scantokens(inf_MW)) fi;
   printf " Fomula  Calc: "&cal_FM&" / Input: "
-    if inf_FM<>"": &inf_FM&" / "& iif(inf_FM=cal_FM,"MACTCH","NOT MACTCH") fi;
+    if inf_FM<>"-": &inf_FM&" / "& iif(inf_FM=cal_FM,"MACTCH","NOT MACTCH") fi;
   printf "==================================================================";
 enddef;
 %=================================================================================================
@@ -1761,7 +1665,7 @@ def proc_vtk=
   printf "M  END";
 enddef;
 %-------------------------------------------------------------------------------------------------
-vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi &decimal(n) 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;
@@ -1772,4 +1676,118 @@ def proc_bond_class(expr n)=
   else: nA:=1; nB:=0;
   fi
 enddef;
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+vardef STa(expr ATOM,WT,MI)=
+  str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_cnt:=parts_cnt+1;
+  comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1;
+  strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=ATOM;
+  tbl_atom[tbl_cnt]:=0;
+  tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI;
+  parts_cnt
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef STb(expr ATOM)(text TXT)=
+  str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_cnt:=parts_cnt+1;
+  comD[parts_cnt][1]:=_set_atom; parD[parts_cnt][1]:=str_cnt; cntD[parts_cnt]:=1;
+  strD[str_cnt]:=tbl_atom_str[tbl_cnt]:=ATOM;
+  tbl_atom[tbl_cnt]:=0;
+  for list=TXT:
+    tbl_atom[tbl_cnt]:=tbl_atom[tbl_cnt]+1;
+    tbl_group[tbl_cnt][tbl_atom[tbl_cnt]]:=list-parts_emb_start;
+  endfor
+  parts_cnt
+enddef;
+%=================================================================================================
+parts_int:=parts_emi_start;
+parts_cnt:=parts_emb_start;
+%-------------------------------------------------------------------------------------------------
+C:= STa("C"   ,12.0107,   12.0000000);       H:= STa("H"  , 1.00794,    1.00782503223);
+D:= STa("D"   ,2.012,      2.01410177812);   Ag:=STa("{Ag}",107.868,  106.905095);
+Al:=STa("{Al}",26.9815,   26.98153853);      As:=STa("{As}",74.9216,   74.92159457);
+B:= STa("B"   ,10.811,    11.00930536);      Ba:=STa("{Ba}",137.33,   136.905816);
+Bi:=STa("{Bi}",208.9804,  208.980338);       Br:=STa("{Br}",79.904,    78.9183376);
+Ca:=STa("{Ca}",40.078,    39.962590863);     Cd:=STa("{Cd}",112.41,     110.904182);
+Cl:=STa("{Cl}",35.453,    34.968852);        Co:=STa("{Co}",58.933194, 58.93319429);
+Cr:=STa("{Cr}",51.9961,   51.94050623);      Cu:=STa("{Cu}",63.546,    62.92959772);      
+F:= STa("F"   ,18.9984,   18.99840316273);   Fe:=STa("{Fe}",55.845,    55.93493633);
+Hg:=STa("{Hg}",200.59,   201.97064340);      I:= STa("I"   ,126.90447,126.9044719);
+K:= STa("K"   ,39.0983,   38.9637064864);    Li:=STa("{Li}",6.941,      7.0160034366);
+Mg:=STa("{Mg}",24.305,    23.985041697);     Mn:=STa("{Mn}",54.938044, 54.93804391);
+N:= STa("N"   ,14.0067,   14.00307400443);   Na:=STa("{Na}",22.98977,  22.9897692820);
+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);
+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);
+W:= STa("W",   183.85,   181.948225);        Zn:=STa("{Zn}",65.409,    63.92914201);
+tbl_atom_end:=tbl_cnt;
+%-------------------------------------------------------------------------------------------------
+CH3:=STb("C{H_3_}")(C,H,H,H); CH2:=STb("C{H_3_}")(C,H,H); CN:=STb("CN")(C,N); OH:=STb("OH")(O,H);
+COOH:=STb("COOH")(C,O,O,H); SH:= STb("SH")(S,H); CHO:=STb("CHO")(C,H,O);
+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
+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
+Me:='(); Et:='(!); iPr:=?!:='(/_,!); tBu:=??!:='(/_,/_^60,60); !?!:='(!,?!); !??!:='(!,??!);
+%-------------------------------------------------------------------------------------------------
+NH:='(N,/H~nl); N!:='(N,/_); N!2:='(N,/!); SO:='(S,//O); SOO:='(S,//O^-35,//O^35);
+O!:='(O,!); O!2:='(O,!,!); O!3:='(O,!,!,!); O!?!:='(O,!,?!); O!??!:='(O,!,??!);
+S!:='(S,!); S!2:='(S,!,!); S!3:='(S,!,!,!); S!?!:='(S,!,?!); S!??!:='(S,!,??!);
+%-------------------------------------------------------------------------------------------------
+COO:='(//O,!,O); COO!:='(COO,!); COO!2:='(COO,!,!); COO!??:='(COO,!,?!); COO!3:='(COO,!,!,!);
+CO!:='(//O,!); CO!2:='(//O,!,!); CO!3:='(//O,!,!,!); OCO!:='(O,!,//O,!);
+N?!:='(N!,!); N?!2:='(N!,!,!); NH!:='(NH,!); NH!2:='(NH,!,!); NH!3:='(NH,!,!,!);
+NH!?!:='(NH,!,?!); NHCO!:='(NH,!,//O,!); CONH2:='(//O,!,NH2); ??:='(/_^35,/_^-35);
+%-------------------------------------------------------------------------------------------------
+!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !CO!:='(!,//O,!); !CO!2:='(!,CO!2); !CO!3:='(!,CO!3);
+!O!:='(!,O!); !O!2:='(!,O!2); !O!3:='(!,O!3); !S!:='(!,S!); !S!2:='(!,S!2); !S!3:='(!,S!3);
+!NH!:='(!,NH!); !NH!2:='(!,NH!2); !NH!3:='(!,NH!3);
+!COOH:='(!,COOH); !COO!:='(!,COO!); !COO!2:='(!,COO!2); !CH3:='(!,CH3); !CN:='(!,CN);
+!CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F);
+!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8); !Ph:='(!,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);
+%-------------------------------------------------------------------------------------------------
+lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
+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
+%-------------------------------------------------------------------------------------------------
+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^}");
+%-------------------------------------------------------------------------------------------------
+xCH3:='(/H,/H^60,60,H); xNH:='(N,/H); xNH2:='(N,/H,60,H); xNO2:='(N,//O,60~dm,O); xNO:='(N,!~dm,O);
+xSO2H:='(S,//O,!,O,!,H); xSO3H:='(S,//O^35,//O^-35,!,O,!,H); xCOO:='(//O,!,O);
+xOH:='(O,!,H); xCHO:='(//O,!,H); xCOOH:='(//O,!,O,!,H); xCN:='(!~tm,N); xSH:='(S,!,H);
+%=================================================================================================
+init_par(parameter_list);
+%-------------------------------------------------------------------------------------------------
+%%%%message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_cnt);
+%%%%message "parts_emi =" & decimal(parts_emi_start) &" => " & decimal(parts_int);
+%-------------------------------------------------------------------------------------------------
+def expand_set=
+  CH3:=xCH3; NH:=xNH; NH2:=xNH2; NO:=xNO; NO2:=xNO2; OH:=xOH; CHO:=xCHO; COOH:=xCOOH; CN:=xCN;
+  SH:=xSH; SO2H:=xSO2H; SO3H:=xSO3H; COO[-1]:=xCOO;
+  !CH3:='(!,CH3); !OH:='(!,OH); !NH2:='(!,NH2); !CHO:='(!,CHO); !COOH:='(!,COOH); !CN:='(!,CN);
+  !SH:='(!,SH); !NO2:='(!,NO2);
+enddef;
 %-------------------------------------------------------------------------------------------------