path: root/graphics/mcf2graph/mcf2graph.mp

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% mcf2graph ver 4.87    Copyright (c) 2013-2022   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,
% including without limitation the rights to use, copy, modify, merge, publish, distribute,
% sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is
% furnished to do so, subject to the following conditions:
%
% The above copyright notice and this permission notice shall be included in all copies
% or substantial portions of the Software.
%
% THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,EXPRESS OR IMPLIED,
% INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,FITNESS FOR A PARTICULAR PURPOSE
% AND NONINFRINGEMENT.  IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,
% DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
% OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%  mcf2graph is MetaPost macro package convert Molecular Coding Format(MCF) to graphic file
%  eps/sgv/png/mdl molfile
%--------------------------------------------------------------------------------------------------
% This package is located at : http://www.ctan.org/pkg/mcf2graph
% Suggestion or request mail to : mcf2graph@gmail.com 
%--------------------------------------------------------------------------------------------------
% Set outputformat to "eps" (.mps)                      : mpost                   FILENAME
% Set outputformat to "png" (.png)                      : mpost -s ahangle=1      FILENAME
% Set outputformat to "svg" (.svg)                      : mpost -s ahangle=2      FILENAME
% Set outputformat to "eps" (.eps)                      : mpost -s ahangle=3      FILENAME
% Set output information aux file (for TeX)             : mpost -s ahlength=1     FILENAME
% Set output information aux file (for spread sheet)    : mpost -s ahlength=2     FILENAME
% Set output aux library file                           : mpost -s ahlength=3     FILENAME
% Set output MOL file (V2000)                           : mpost -s ahlength=5     FILENAME
% Set output MOL file (V3000)                           : mpost -s ahlength=6     FILENAME
% Set output report                                     : mpost -s ahlength=7     FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
message "* This is mcf2graph ver 4.87  2022.08.22";
tracingstats:=1; prologues:=3; warningcheck:=0;
%-------------------------------------------------------------------------------------------------
newinternal string EN_;
numeric save_num[],parts_com[][],parts_par[][],parts_cnt[],tbl_atom[],tbl_group[][],tbl_atom_wt[],
        tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[];
string  save_str[],tbl_atom_str[],str_tbl[],tag[],info_s[],arg_s[],aux_delimiter,default_library,
        file_input,file_output,default_temp_file,mpfont,atomfont,tempc,temps,blanks;
pair    save_pair[],msize,mposition,fsize,fmargin,dum,save_mposition;
%-------------------------------------------------------------------------------------------------
fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_expand:=sw_frame:=sw_trimming:=sw_ext_all:=0;
sw_abbreviate:=sw_numbering:=sw_output:=0; numbering_start:=1; numbering_end:=4095;
%-------------------------------------------------------------------------------------------------
aux_max:=max_inf_num:=20; aux_delimiter:=";"; blanks:= "            "; dum:=(-4091,0);
for i=1 upto aux_max: tag[i]:=""; endfor
Fig:=1; Mcode:=2; Calc:=4; Info:=8; Table:=16; Report:=32; MOL2k:=64; MOL3k:=128;
Atom:=8; Bond:=16; Group:=32; Mol:=64; Outside:=1; Inside:=2; Bothside:=Outside+Inside;
%-------------------------------------------------------------------------------------------------
a_prn_s:=ASCII("("); a_prn_e:=ASCII(")"); a_brc_s:=ASCII("{"); a_brc_e:=ASCII("}");
a_brk_s:=ASCII("["); a_brk_e:=ASCII("]"); a_cmm:=ASCII(","); a_equ:=ASCII("=");
a_ast:=ASCII("*"); a_sls:=ASCII("/"); a_gtn:=ASCII("<"); a_ltn:=ASCII(">"); a_and:=ASCII("&");
a_dol:=ASCII("$"); a_hsh:=ASCII("#"); a_hat:=ASCII("^"); a_tld:=ASCII("~"); a_bqt:=ASCII("`");
a_cln:=ASCII(":"); a_amk:=ASCII("@"); a_zero:=ASCII("0"); a_nine:=ASCII("9"); a_qut:=ASCII("'");
a_bar:=ASCII("|"); a_plus:=ASCII("+"); a_minus:=ASCII("-");
%-------------------------------------------------------------------------------------------------
let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif;
let ISP=intersectionpoint; def ]]]=] ] ] enddef;
%-------------------------------------------------------------------------------------------------
def ext(text t)= sw_ext_all:=1; def EXT_ALL = t enddef; enddef;
def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef;
%-------------------------------------------------------------------------------------------------
vardef frac primary n= n-floor n enddef;
vardef iif(expr a,b,c)=if a: b else: c fi enddef;
vardef subc(expr i,s)= substring(i-1,i) of s enddef;
vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef;
%-------------------------------------------------------------------------------------------------
def wpcs expr n= withpen pencircle scaled n enddef;
def ppcs expr n= pickup pencircle scaled n enddef;
def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef;
%-------------------------------------------------------------------------------------------------
vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blanks)&s enddef;
vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blanks) enddef;
vardef fdr(expr n)(expr s)= fsr(n)(decimal(s)) enddef;
vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef;
def printf expr s= write s to file_output enddef;
def warning(expr s)= message "% "&decimal(fig_num)&fdr(3)(incr warning_cnt)&")"&s; enddef;
%=================================================================================================
default_library:="mcf_library.mcf"; default_temp_file:="temp.mcf";
mpfont:="uhvr8r"; atomfont:="draw"; defaultfont:=mpfont;
%--default ahangle=45---------------------------------------------------------------------
if ahangle=0:  outputformat:="eps";                     % eps format(.mps)
ef ahangle=1:  outputformat:="png"; hppp:=vppp:=0.12;   % png format(600dpi)
ef ahangle=11: outputformat:="png"; hppp:=vppp:=0.06;   % png format(1200dpi)
ef ahangle=2:  outputformat:="svg";                     % svg format
ef ahangle=3:  outputformat:="eps";                     % eps format(.eps)
ef ahangle=45: outputformat:="eps";                     % eps format(.mps) *default
fi
%--default ahlength=4---------------------------------------------------------------------
if ahlength=1:  sw_output:=Info;                        % output aux file
ef ahlength=2:  sw_output:=Info+Table;                  % output aux file(Table mode)
ef ahlength=3:  sw_output:=Info+Mcode;                  % output aux library
ef ahlength=4:  sw_output:=Fig;                         % *default
ef ahlength=5:  sw_output:=MOL2k;                       % output MOL(V2000)
ef ahlength=6:  sw_output:=MOL3k;                       % output MOL(V3000)
ef ahlength=7:  sw_output:=Report;                      % output report
fi
%-- default bboxmargin=2------------------------------------------------------------------
if bboxmargin=3: ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(inf_EN,(0,0));)
ef bboxmargin=4: sw_output:=Fig+Calc;
  ext(defaultfont:=mpfont; defaultscale:=.3;
  label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));) fi
%--default outputtemplate:="%j-%3c."&"mps"------------------------------------------------
if (outputformat="eps")and(ahangle<>3): outputtemplate:="%j-%3c."&"mps";
ef outputformat="svg":                  outputtemplate:="s%3c-%{EN_}.svg";
ef outputformat="png":                  outputtemplate:="p%3c-%{EN_}.png";
else:                                   outputtemplate:="%j-%3c."&outputformat; fi
%-----------------------------------------------------------------------------------------
if sw_output>=Info:
  message "* jobname="&jobname; message "* numbersystem="&numbersystem;
  if (ahlength=1)or(ahlength=2):
                 message "* output information file"; message "* file name="&jobname&"-info.aux";
                 message "* info delimiter="&aux_delimiter;
  ef ahlength=3: message "* output library file"; 
                 message "* library file name="&jobname&"-lib.aux";
  ef ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol";
  ef ahlength=6: message "* output MOL file(V3000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol";
  ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt"; fi
  message "* outputformat="&outputformat;
  if outputformat="png": message "* hppp="&decimal(hppp)&"/vppp="&decimal(vppp); fi
  message "* outputtemplate="&outputtemplate;
  message "* atomfont="&atomfont; message "* defaultfont="&defaultfont; fi
clearit;
%--------------------------------------------------------------------------------------------------
?3:=?20:=Ph:=Ph1:=Ph2:=hz:=0; vt:=1;
ratio_chain_ring:=0.66; ratio_atom_bond:=0.36; ratio_thickness_bond:=0.015;
ratio_thickness_char:=0.1; ratio_char_bond:=1.5; ratio_bondgap_bond:=0.15;
ratio_hashgap_bond:=0.12; ratio_hash_black:=0.4; ratio_wedge_bond:=0.12; ratio_atomgap_atom:=0.04;
offset_thickness:=0.2; offset_bond_gap:=0.3; offset_hash_gap:=0.1; offset_atom:=0.8;
offset_wedge:=0.4; thickness_frame:=0.2;
max_blength:=10mm; blength:=mangle:=0; max_labelsize:=20mm; dottedline_gap:=1.5;
%--------------------------------------------------------------------------------------------------
fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5);
%=== bboxmargin:=0; % 2bp => 0 ====================================================================
ahangle:=45; ahlength:=4; defaultsize:=8; defaultscale:=1; labeloffset:=3; ext_defaultline:=0.5;
lonepairdiam:=lonepairspace:=circlediam:=circlepen:=bboxmargin:=0; mc_length:=100;
%==================================================================================================
parts_emb_start:=1000;     % 1001 => 2000   for embedded parts (max 1900)
parts_emi_start:=1900;     % 1901 => 2000   for embedded internal parts (max 100)
parts_usr_start:=2000;     % 2001 => 3000   for user     parts (max 1000)
parts_int_start:=3000;     % 3001 => 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_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,_group_dm,_group_wf,_group_zf,_set_adr,_mk_bond,_set_atom,_arrange_ang,_chg_atom,
  _tmp_rot,_fuse,_size_atom,_numeric,_jump_at,_set_add,_chg_add,_nop,_mark,_moff,_term,_len_s,
  _len_e,_len_ss,_len_ee,_group_s,_group_e,_rest,_charge,_from,_until,
  si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,wf_r,wb_r,bd_r,
  arc_lb,arc_br,arc_lbr,arc_ltr,si_,wf_,wb_,zf_,zb_,wv_,bd_);
%--------------------------------------------------------------------------------------------------
def parameter_list=
  sw_numbering,sw_expand,sw_output,sw_ext_all,sw_frame,sw_trimming,sw_abbreviate,ratio_atom_bond,
  ratio_thickness_bond,ratio_char_bond,ratio_chain_ring,ratio_bondgap_bond,ratio_hash_black,
  ratio_hashgap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom,lonepairdiam,
  lonepairspace,offset_atom,offset_wedge,max_blength,offset_hash_gap,offset_bond_gap,
  thickness_frame,offset_thickness,numbering_start,numbering_end,defaultsize,defaultscale,
  labeloffset,mangle,blength,fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap,
  Me,Et,CH3,NH,NH2,NO,NO2,OH,CHO,COOH,CN,SH,!CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH enddef;
%--------------------------------------------------------------------------------------------------
def init_par(text t)= nA:=nB:=nC:=0;
  for list=t: if numeric list: save_num[incr nA]:=list;
              ef pair list:    save_pair[incr nB]:=list;
              ef string list:  save_str[incr nC]:=list; fi endfor enddef;
%--------------------------------------------------------------------------------------------------
def store_par(text t)= nA:=nB:=nC:=0;
  for list=t: if numeric list: if save_num[incr nA]<>list:  save_num[nA]:=list; fi
              ef pair list:    if save_pair[incr nB]<>list: save_pair[nB]:=list; fi
              ef string list:  if save_str[incr nC]<>list:  save_str[nC]:=list; fi fi endfor
enddef;
%--------------------------------------------------------------------------------------------------
def restore_par(text t)= nA:=nB:=nC:=0;
  forsuffixes list=t: if numeric list: if list<>save_num[incr nA]:  list:=save_num[nA]; fi
                      ef pair    list: if list<>save_pair[incr nB]: list:=save_pair[nB]; fi
                      ef string  list: if list<>save_str[incr nC]:  list:=save_str[nC]; fi fi
  endfor
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def beginfigm(text s)=
  begingroup
  save ',mc,f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,info_cnt,group_num,bond_cntA,warning_cnt,
       hideH,hideH_cnt,filter_s,mc_indent,cntM,cntA,cntB,minX,minY,maxX,maxY,posA,posM,lineB,
       sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,chargeA,addA,add_rot,cal_FM,cal_MW,
       cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,
       mol_pic,sC,sI,sS,sT,sV,color_list,unit_cnt,f_end,semic_cnt,f_match,var_n,tag_a,var_a;
  numeric mc_indent[],hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[],
          bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[];
  pair posA[],posM[][];
  string mc[],tag_a[],var_a[],mc,filter_s,cal_FM,cal_MW,cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,
         inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,sC,sI,sS,sT,sV;
  picture mol_pic[];
  color color_list[];
  %------------------------------------------------------------------------------------------------
  store_par(parameter_list);
  %------------------------------------------------------------------------------------------------
  let ext=ext_to_fig; let add=add_to_molecule; def '=read_ud enddef;
  %------------------------------------------------------------------------------------------------
  inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_Cat:=inf_EXA:=inf_EXB:="-";
  mc:=temps:=cal_MW:=cal_MI:=cal_FM:=filter_s:=""; file_input:=default_library;
  %------------------------------------------------------------------------------------------------
  parts_num:=parts_usr_start; parts_int:=parts_int_start;
  fig_num:=fig_num+1; f_ext:=cntM:=mc_row:=info_cnt:=f_EOF:=0;
  %------------------------------------------------------------------------------------------------
  for list=s:
    at_colon:=scan_c(":",list);
    if at_colon=1:
      fw_n:=scan_char(" ",list,1,2); bw_n:=scan_char(" ",list,-1,2);
      mc_indent[incr mc_row]:=fw_n-2;
      mc[mc_row]:=substring(fw_n-1,bw_n) of list; mc:=mc&mc[mc_row];
    ef at_colon>=1:
      info_s[incr info_cnt]:=list;
      sT:=substring(0,at_colon-1) of list; sV:=substring(at_colon,length(list)) of list;
      if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi
      ef sT="t": temps:=sV;
      ef sT="v": pickup_data_unit(temps,sV,1);
      ef sT="v+": pickup_data_unit(temps,sV,0);
      else: if known scantokens("inf_"&sT): scantokens("inf_"&sT):=sV; fi fi fi
  endfor
  if inf_EN<>"-": EN_:=forbidden_to_underbar(inf_EN); fi
  %------------------------------------------------------------------------------------------------
  mol_pic[0]:=nullpicture;
enddef;
%==================================================================================================
def endfigm=
  if f_EOF=0:
    %--------------------------------------------------------------------------------------------
    if scan_bit(sw_output,Fig):
      beginfig(fig_num)
      %------------------------------------------------------------------------------------------
      if cntM>=1:
        if sw_ext_all=1: ext_to_fig(EXT_ALL); fi
        if sw_trimming>=1:
          nA:=nC:=4095; nB:=nD:=-4095;
          for i=1 upto cntM:
            if xpart(posM[1][i])<nA: nA:=xpart(posM[1][i]); fi
            if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi
            if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi
            if ypart(posM[2][i])>nD: nD:=ypart(posM[2][i]); fi
          endfor
          fig_wd:=nB-nA+2margin_lr; fig_ht:=nD-nC+2margin_tb; fsize:=(fig_wd,fig_ht);
          for i=1 upto cntM:
            posM[0][i]:=posM[0][i]+(margin_lr-nA,margin_tb-nC);
            posM[1][i]:=posM[1][i]+(margin_lr-nA,margin_tb-nC);
          endfor
        fi
        %----------------------------------------------------------------------------------------
        if scan_bit(sw_frame,Outside): draw_frame((0,0),fig_wd,fig_ht,thickness_frame);
        else:                          draw_corner((0,0),fig_wd,fig_ht,0.004);
        fi
        if scan_bit(sw_frame,Inside):
          draw_frame((margin_lr,margin_tb),fig_wd-2margin_lr,fig_ht-2margin_tb,thickness_frame);
        fi
        for i=1 upto cntM:
          addto currentpicture also mol_pic[i] shifted posM[0][i]; mol_pic[i]:=nullpicture;
          if scan_bit(sw_frame,Mol): ext(draw_frame(p[i],w[i],h[i],thickness_frame)) fi
        endfor
        if f_ext=1: addto currentpicture also mol_pic[0]; mol_pic[0]:=nullpicture; fi
      else:
        draw_frame((0,0),fig_wd,fig_ht,thickness_frame);
        draw (0,fig_ht)--(fig_wd,0) wpcs thickness_frame;
      fi
      %-----------------------------------------------------------------------------------------
      endfig;
      clearit;
    fi
    %-------------------------------------------------------------------------------------------
    if scan_bit(sw_output,Info):
      if scan_bit(sw_output,Table): proc_info_out(2);
      ef scan_bit(sw_output,Mcode): proc_info_out(3);
      else: proc_info_out(1);
      fi
    fi
    if scan_bit(sw_output,Mcode):  proc_mc_out(0); fi
    if scan_bit(sw_output,Report): proc_report_out(0); fi
    if scan_bit(sw_output,MOL2k):  proc_mol_out(1); fi
    if scan_bit(sw_output,MOL3k):  proc_mol_out(2); fi
    %-------------------------------------------------------------------------------------------
    %%  message "* parts_num (0)="& decimal(parts_num) &" "& decimal(parts_usr-parts_usr_start);
    %%  message "* parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
    %-------------------------------------------------------------------------------------------
  fi
  %---------------------------------------------------------------------------------------------
  restore_par(parameter_list);
  endgroup;
enddef;
%-------------------------------------------------------------------------------------------------
def pickup_data_unit(expr t,v,f)=
  f_end:=unit_cnt:=semic_cnt:=f_match:=inf_num:=0;
  if t="n": var_n:=scantokens(v); fi
  forever:
    sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif f_EOF=1;
    if subc(1,sS)="%":
    ef subc(1,sS)="+":
      unit_cnt:=unit_cnt+1; if v="*": f_match:=1; ef t="n": if unit_cnt=var_n: f_match:=1; fi fi
      if f_match=1:
        forever:
          sS:=readfrom file_input; 
          if sS=EOF: f_EOF:=1; fi exitif f_EOF=1; exitif subc(1,sS)="+";
          if subc(1,sS)<>"%":
            fw_n:=scan_char(" ",sS,1,1); mc_indent[incr mc_row]:=fw_n-1;
            mc[mc_row]:=substring(fw_n-1,length(sS)) of sS; mc:=mc&mc[mc_row]; fi
        endfor
        for i=1 upto inf_num:
          if known scantokens("inf_"&tag_a[i]): scantokens("inf_"&tag_a[i]):=var_a[i]; fi
        endfor
        f_end:=1;
      else:
        forever: 
          sS:=readfrom file_input; if sS=EOF: f_EOF:=1; fi exitif f_EOF=1; exitif subc(1,sS)="+";
        endfor
      fi
    else:
      inf_num:=split_str(sS,";")(arg_s);
      for i=1 upto inf_num:
        get_tag_var(arg_s[i])(tag_a[i],var_a[i]); if t=tag_a[i]: if v=var_a[i]: f_match:=1; fi fi
      endfor
    fi
    exitif f_end=1;
  endfor
  if f=1: closefrom file_input; fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
vardef '(text t)= parts_num:=parts_num+1; read_mcf(parts_num)(t); parts_num enddef;
vardef read_id(text t)= parts_num:=parts_num+1;
  read_mcf(parts_num)(|,#rate_cr,t,##,(_com,_rest)); parts_num enddef;
vardef read_ud(text t)= parts_num:=parts_num+1;
  read_mcf(parts_num)(dum,dum,|,t,(_com,_rest)); parts_num enddef;
vardef abs_adress primary n = if n LT 0:: (n+360)-4095 else:: n-4095 fi enddef;
primarydef a from_until b = (_from,a),(_until,b) enddef;
tertiarydef a op_equ b = if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef; 
tertiarydef a op_col b = if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef;
tertiarydef a op_hat b = if known b:: (_tmp_rot,b),a  else:: _nop,a fi enddef;
tertiarydef a op_til b = if known b:: (_tmp_line,b),a else:: _nop,a fi enddef;
tertiarydef a op_lth b = if known b:: (_tmp_env,b),a  else:: _nop,a fi enddef;
tertiarydef a op_bqu b = if known b:: (_tmp_len,b),a  else:: _nop,a fi enddef;
def rot_angle primary n = (_rot_ang,n) enddef; def cyc_atom  primary n = (_cyc,n) enddef;
def jump_atom_abs primary a =
  if numeric a:: (_jp_atom,$a) ef pair a:: (_jp_atom,$1),<$0,angle(a)~0`length(a),<$0 fi enddef;
def jump_atom primary a =
  if numeric  a:: (_jp_atom,a) ef pair a:: <$0,angle(a)~0`length(a),<$0 fi enddef;
def chg_length primary n = (_com,_len_s),(_chg_len,n) enddef;
def group_si secondary n = if known n:: (_group_si,n) else:: _nop fi enddef;
def group_dm secondary n = if known n:: (_group_dm,n) else:: _nop fi enddef;
def group_wf secondary n = if known n:: (_group_wf,n) else:: _nop fi enddef;
def group_zf secondary n = if known n:: (_group_zf,n) else:: _nop fi enddef;
def group_wv secondary n = /n~wv enddef;  def group_nb secondary n = /n~nb enddef;
%=================================================================================================
def read_mcf(expr n)(text t)=
  begingroup
  save nCP;
  if unknown inside_MC::
    save /,//,/*,*/,**,*/*,~,^,',`,<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_,CP,CA,
         inside_MC;
    | :=mark_adress; || :=reset_adress; ##:=reset_length; _:=Me;
    \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv;
    let = ==op_equ; let : ==op_col; let ^==op_hat; let ~==op_til; let > ==op_lth; let `==op_bqu;
    def $==abs_adress enddef; def &$==&.$ enddef; def '==read_id enddef;
    def {==read_number( enddef; def CP == com_par enddef; def CA == com_par_adr enddef;
    let }==); let @$==jump_atom_abs; let < ==rot_angle; let @==jump_atom; let &==cyc_atom;
    let #==chg_length; let /==group_si; let //==group_dm; let */==group_wf; let /*==group_zf;
    let */*==group_wv; let **==group_nb;
    inside_MC:=1;
  fi
  %----------------------------------------------------------------------------------------------
  nCP:=0;
  for list==t::
    if known list::
      if pair list:: parts_com[n][incr nCP]:=xpart(list); parts_par[n][nCP]:=ypart(list);
      ef numeric list::
        if list==_nop:: message "unknown command in "AND decimal(n);
        ef list>=parts_emb_start::
          for i==1 upto parts_cnt[list]::
            parts_com[n][incr nCP]:=parts_com[list][i]; parts_par[n][nCP]:=parts_par[list][i];
          endfor 
        else:: parts_com[n][incr nCP]:=_mk_bond; parts_par[n][nCP]:=list; fi
        fi
    else:: message "unknown command in "AND decimal(n);
    fi
  endfor
  parts_cnt[n]:=nCP;
  endgroup
enddef;
%-------------------------------------------------------------------------------------------------
vardef read_number(text t)=
  save :,','`;
  let : == from_until; def ' == +0.5 enddef; def '` == +0.5` enddef; parts_int:=parts_int+1;
  nA:=0;
  for list==t::
    if known list::
      if numeric list::
        if list==_nop:: message "unknown command in "AND decimal(parts_int);
        else:: parts_com[parts_int][incr nA]:=_numeric; parts_par[parts_int][nA]:=list;
        fi
      ef pair list::
        if xpart(list)==_from:: nB:=ypart(list);
        ef xpart(list)==_until:: nC:=ypart(list);
           for i==nB upto nC::
             parts_com[parts_int][incr nA]:=_numeric; parts_par[parts_int][nA]:=i;
           endfor
        else:: parts_com[parts_int][incr nA]:=xpart(list); parts_par[parts_int][nA]:=ypart(list);
        fi
      fi
    else:: message "unknown command in "AND decimal(parts_int);
    fi
  endfor
  parts_cnt[parts_int]:=nA; parts_int
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def fuse_ring(expr a,b) =
  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,_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,_len_s)
  if b==6:: CP(_chg_len,1) for i==1 upto c-1:: CP(_mk_bond,60) endfor
  ef b==5:: if c==2:: CP(_chg_len,1.25) CP(_mk_bond,80)
            ef c==3:: CP(_chg_len,1.1)  CP(_mk_bond,78) CP(_mk_bond,72) fi
  ef b==4:: CP(_chg_len,1.225) CP(_mk_bond,105) 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_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))
  ef b==6:: CP(_mk_bond,60-(c-8)) for i==1 upto 3:: CP(_mk_bond,60+((c-8) DIV 2)) endfor
  ef 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
  ef 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,_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef;
%=================================================================================================
vardef change_bond(expr a,b) =
  if known b:: parts_int:=parts_int+1; nC:=0;
    if numeric b::
      if (b>=si)and(b<=bd_)::
        if a>=parts_int_start::
          for i==1 upto parts_cnt[a]::
            if parts_com[a][i]==_numeric::
              if frac parts_par[a][i]==0:: CA(_set_line,b,parts_par[a][i])
              ef b==dl:: CA(_set_line,dr,floor parts_par[a][i])
              ef b==dr:: CA(_set_line,dl,floor parts_par[a][i])
              else:: CA(_set_line,b,floor parts_par[a][i]) fi fi
          endfor
        else:: CP(_set_adr,a) CP(_set_line,b) fi
      elseif (b>=?3)and(b<=?8[15])::
        if numeric a::
          if a>=parts_int_start::
            for i==1 upto parts_cnt[a]::
              if parts_com[a][i]==_numeric::
                if b==Ph1:: fuse_ring(parts_par[a][i],6) CA(_set_line,dl,-2) CA(_set_line,dl,-4)
                ef b==Ph2:: fuse_ring(parts_par[a][i],6) CA(_set_line,dl,-1) CA(_set_line,dl,-3)
                                                         CA(_set_line,dl,-5)
                ef (b>=?5[11])and(b<=?5[15]):: fuse_ring_size(a,5,b-?5[11]+11)
                ef (b>=?6[11])and(b<=?6[15]):: fuse_ring_size(a,6,b-?6[11]+11)
                ef (b>=?7[11])and(b<=?7[15]):: fuse_ring_size(a,7,b-?7[11]+11)
                ef (b>=?8[11])and(b<=?8[15]):: fuse_ring_size(a,8,b-?8[11]+11)
                else:: fuse_ring(parts_par[a][i],b-?3+3) fi
              else::
                if b==?6:: 
                  if (frac parts_com[a][i]==0)and(frac parts_par[a][i]==0)::
                    fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,4)
                  ef frac parts_com[a][i]==0::
                    fuse_ring_bonds((parts_com[a][i],floor parts_par[a][i]),6,3)
                  ef frac parts_par[a][i]==0::
                     fuse_ring_bonds((floor parts_com[a][i],parts_par[a][i]),6,3)
                  else:: fuse_ring_bonds((floor parts_com[a][i],floor parts_par[a][i]),6,2) fi
                ef b==?5::
                  if (frac parts_com[a][i]==0)and(frac parts_par[a][i]==0)::
                    fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),5,3)
                  ef frac parts_com[a][i]==0::
                    fuse_ring_bonds((parts_com[a][i],floor parts_par[a][i]),5,2)
                  ef frac parts_par[a][i]==0::
                    fuse_ring_bonds((floor parts_com[a][i],floor parts_par[a][i]),5,2) fi
                ef b==?4::    fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),4,2)
                ef b==?6[3]:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,3)
                ef b==?6[2]:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,2)
                ef b==?5[2]:: fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),5,2)
                ef b==Ph1::   fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,4)
                                CA(_set_line,dl,-1) CA(_set_line,dl,-3)
                ef b==Ph2::   fuse_ring_bonds((parts_com[a][i],parts_par[a][i]),6,4)
                                CA(_set_line,dl,-2) CA(_set_line,dl,-4) fi fi endfor
          else::
            if b==Ph1:: fuse_ring(a,6) CA(_set_line,dl,-2) CA(_set_line,dl,-4)
            ef b==Ph2:: fuse_ring(a,6) CA(_set_line,dl,-1) CA(_set_line,dl,-3) CA(_set_line,dl,-5)
            ef (b>=?5[11])and(b<=?5[15]):: fuse_ring_size(a,5,b-?5[11]+11)
            ef (b>=?6[11])and(b<=?6[15]):: fuse_ring_size(a,6,b-?6[11]+11)
            ef (b>=?7[11])and(b<=?7[15]):: fuse_ring_size(a,7,b-?7[11]+11)
            ef (b>=?8[11])and(b<=?8[15]):: fuse_ring_size(a,8,b-?8[11]+11)
            else:: fuse_ring(a,b-?3+3) fi fi
        ef pair a::
          if b==?6::    fuse_ring_bonds(a,6,4)
          ef b==?5::    fuse_ring_bonds(a,5,3)
          ef b==?4::    fuse_ring_bonds(a,4,2)
          ef b==?6[3]:: fuse_ring_bonds(a,6,3)
          ef b==?6[2]:: fuse_ring_bonds(a,6,2)
          ef b==?5[2]:: fuse_ring_bonds(a,5,2)
          ef b==Ph1::   fuse_ring_bonds(a,6,4) CA(_set_line,dl,-1) CA(_set_line,dl,-3)
          ef b==Ph2::   fuse_ring_bonds(a,6,4) CA(_set_line,dl,-2) CA(_set_line,dl,-4) fi fi fi
    elseif color b:: color_list[incr cntC]:=b; CA(_set_colorB,cntC,a) fi
    parts_cnt[parts_int]:=nC; parts_int fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef change_atom(expr a,b)=
  if known b:: parts_int:=parts_int+1; nC:=0;
    if numeric b::
      if (b GT parts_emb_start)and(b<=parts_atom_end):: CA(_chg_atom,b,a)
      ef b==NH::  CA(_chg_atom,N,a) if NH<>xNH:: CP(_tmp_line,nl) fi
                  CP(_com,_group_s) CA(_group_si,H,a) CP(_com,_group_e)
      ef b==N!::  CA(_chg_atom,N,a) CP(_com,_group_s) CA(_group_si,_,a) CP(_com,_group_e)
      ef b==N!2:: CA(_chg_atom,N,a) CP(_com,_group_s) CA(_group_si,!,a) CP(_com,_group_e)
      ef b==??::  CP(_com,_group_s) CP(_tmp_rot,35)  CA(_group_si,_,a)
                  CP(_tmp_rot,-35) CA(_group_si,_,a) CP(_com,_group_e)
      ef b==SOO:: CA(_chg_atom,S,a) CP(_com,_group_s) CP(_tmp_rot,35)  CA(_group_dm,O,a)
                  CP(_tmp_rot,-35) CA(_group_dm,O,a) CP(_com,_group_e)
      ef b==SO::  CA(_chg_atom,S,a) CP(_com,_group_s) CA(_group_dm,O,a) CP(_com,_group_e)
      ef b==n_::  CP(_com,_group_s) CP(_set_add,a_minus) CP(_chg_add,a) CP(_com,_group_e)
      ef b==p_::  CP(_com,_group_s) CP(_set_add,a_plus) CP(_chg_add,a) CP(_com,_group_e) fi
    ef pair b::
      CP(_com,_group_s)
      if a>=parts_emb_start::
        for i==1 upto parts_cnt[a]::
          if parts_com[a][i]==_numeric::
            if frac parts_par[a][i]==0:: CA(xpart(b),ypart(b),parts_par[a][i])
            ef xpart(b)==_group_wf:: CA(_group_zf,ypart(b),floor parts_par[a][i])
            ef xpart(b)==_group_zf:: CA(_group_wf,ypart(b),floor parts_par[a][i])
            else:: CA(xpart(b),ypart(b),parts_par[a][i]) fi
          else:: CP(parts_com[a][i],parts_par[a][i]) fi
        endfor
      else:: CA(xpart(b),ypart(b),a) fi
      CP(_com,_group_e)
    ef color b::  color_list[incr cntC]:=b; CA(_set_colorA,cntC,a) fi
    parts_cnt[parts_int]:=nC; parts_int fi
enddef;
%-------------------------------------------------------------------------------------------------
def com_par(expr c,p)= parts_com[parts_int][incr nC]:=c; parts_par[parts_int][nC]:=p; enddef;
def com_par_adr(expr c,p,a)=
  if a>=parts_emb_start::
    for i==1 upto parts_cnt[a]::
      if parts_com[a][i]==_numeric:: com_par(_set_adr,parts_par[a][i]) com_par(c,p) 
      else:: com_par(parts_com[a][i],parts_par[a][i]) fi endfor
  else:: com_par(_set_adr,a) com_par(c,p) fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def ext_setup=
  pickup pencircle scaled ext_defaultline;
  dotlabeldiam:=3; labeloffset:=3; em:=defaultscale*defaultsize; defaultfont:=mpfont;
  let ** = scaled; let << = rotated; let => = shifted; __ = (1,0); An:=cntA; Bn:=cntB;
  primarydef a /* b = point b of a enddef;
enddef;
%-------------------------------------------------------------------------------------------------
def add_to_molecule(text t)=
  begingroup
  save w,h,n,l,p,am,aw,A,B,plus,minus,lonepair,__,**,=>,<<,/*;
  numeric A[]dir,B[]up,A[]ang,B[]ang;
  pair __,p[],A[],B[]s,B[]e,B[]m,A[]up,A[]left,A[]right,A[]down,B[]up,B[]left,B[]right,B[]down;
  path B[];
  def plus = circled_plus_add enddef; def minus = circled_minus_add enddef;
  def lonepair = lone_pair_add enddef;
  ext_setup;
  w:=mol_wd; h:=mol_ht; l:=blen; aw:=atom_wd; p0:=(minX,minY);
  lonepairdiam:=0.3aw; lonepairspace:=.7aw; circlediam:=.6aw; circlepen:=.2;
  for i=1 upto cntA:
    A[i]:=posA[i]; A[i]ang:=angX[i]; A[i]up:=dir(angX[i]);
    A[i]left:=dir(angX[i]+90); A[i]right:=dir(angX[i]-90); A[i]down:=dir(angX[i]+180); endfor
  for i=1 upto cntB:
    B[i]s:=posA[sB[i]]; B[i]e:=posA[eB[i]]; B[i]m:=0.5[B[i]s,B[i]e]; B[i]:=B[i]s--B[i]e;
    B[i]ang:=angB[i]; B[i]up:=dir(angB[i]);
    B[i]down:=dir(angB[i]+180); B[i]left:=dir(angB[i]+90); B[i]right:=dir(angB[i]-90); endfor
  t addto mol_pic[cntM] also currentpicture; clearit;
  endgroup;
enddef;
%-------------------------------------------------------------------------------------------------
def ext_to_fig(text t)=
  begingroup
  save w,h,An,Bn,wd,ht,n,p,am,aw,__,**,<<,=>,/*;
  pair __,p[];
  ext_setup;
  w:=xpart(fsize); h:=ypart(fsize);
  w0:=w-2margin_lr; h0:=h-2margin_tb; p0:=(margin_lr,margin_tb); aw:=atom_wd; n:=cntM;
  for i=1 upto n: p[i]:=posM[1][i]; w[i]:=wdM[i]; h[i]:=htM[i]; endfor
  t addto mol_pic[0] also currentpicture; clearit; f_ext:=1;
  endgroup;
enddef;
%-------------------------------------------------------------------------------------------------
vardef circled_plus_add= nA:=circlediam; nB:=circlepen;
  image(draw fullcircle scaled nA wpcs nB;
        draw (-.5nA,0)--(.5nA,0) wpcs nB; draw (0,-.5nA)--(0,.5nA) wpcs nB;) enddef;
%-------------------------------------------------------------------------------------------------
vardef circled_minus_add= nA:=circlediam; nB:=circlepen;
  image(draw fullcircle scaled nA wpcs nB; draw (-.5nA,0)--(.5nA,0) wpcs nB;) enddef;
%-------------------------------------------------------------------------------------------------
vardef lone_pair_add expr n=
  image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated n) wpcs lonepairdiam;)
enddef;
%=================================================================================================
def MCat(expr w,h)(text t)=
  save_mposition:=mposition; mposition:=(w,h); MC(t) mposition:=save_mposition; enddef;
%-------------------------------------------------------------------------------------------------
def MC(text t)=
  begingroup
  save f_bra,temp_strA,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,angL,lenL,cpos,
       tpos,f_lenT,f_envT,factor,m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col,knownA,
       markA,markB,saveA,saveB,bondL,lenT,lineT,angT,rotT,envT,envB,rate_cr,posBs,posBe,
       group_par,group_cnt,group_com,colorA,colorB,aW,aH,fW,fH,hW,hW,hH,qH,fP,hP,
       ww,aw,ap,am,Ls,Le,pA,zA,zL,cC,cH,cO,cN,cS,cF,cP;
  numeric group_com[][],group_par[][],group_cnt[],colorA[],colorB[];
  string cC,cH,cO,cN,cS,cF,cP;
  pair cpos,tpos,raise_pos,posBs,posBe,pA,Ls,Le;
  path frameA[],zA,zL;
  %-----------------------------------------------------------------------------------------------
  if (sw_expand=1)or(scan_bit(sw_output,MOL2k))or(scan_bit(sw_output,MOL3k)):
    expand_set; rate_cr:=1; else: rate_cr:=-ratio_chain_ring; fi
  cC:="C"; cH:="H"; cO:="O"; cN:="N"; cS:="S"; cF:="F"; cP:="P";
  cntA:=cntB:=cntC:=group_num:=0; str_tbl[0]:=cC; str_cnt:=2000;
  %-----------------------------------------------------------------------------------------------
  fig_wd:=xpart(fsize); fig_ht:=ypart(fsize);
  margin_lr:=xpart(fmargin); margin_tb:=ypart(fmargin);
  %===============================================================================================
  read_mcf(0)(t,(_com,_term));
  proc_bond_atom(0)(1);
  if (group_num>0)and(not scan_bit(sw_abbreviate,Group)): read_group(0)(1); fi
  %-scaling---------------------------------------------------------------------------------------
  if     blength>1: blen:=blength;        proc_size_setup; proc_skeleton(0); proc_scaling;
  elseif blength>0: blen:=fig_wd*blength; proc_size_setup; proc_skeleton(0); proc_scaling;
  else:
    blen:=3mm;
    proc_size_setup;
    if xpart(msize)<1: m_wd:=fig_wd*xpart(msize); else: m_wd:=fig_wd; fi
    if ypart(msize)<1: m_ht:=fig_ht*ypart(msize); else: m_ht:=fig_ht; fi
    for i=1 upto 6:
      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:=((fig_ht-2margin_tb)*ypart(msize))/mol_ht; fi
      else:
        if xpart(msize)>1: factor:=xpart(msize)/mol_wd;
        else: factor:=((fig_wd-2margin_lr)*xpart(msize))/mol_wd; fi fi
      exitif (factor>=1-eps)and(factor<=1+eps); blen:=blen*factor; proc_size_setup;
    endfor
    if blen>max_blength: blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling; fi
  fi
  %-----------------------------------------------------------------------------------------------
  for i=1 upto cntA:
    if addA[i]<>0:
      tempc:=char(addA[i]);
      if tempc="+": chargeA[i]:=1; ef tempc="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi
    else: chargeA[i]:=0; fi endfor
  %===============================================================================================
  if scan_bit(sw_output,Fig):
    %-draw atom-----------------------------------------------------------------------------------
    if sw_numbering=0: for i=1 upto cntA: if strA[i]<>0: draw_atom(i); fi endfor fi
    %-draw add to atom----------------------------------------------------------------------------
    if (not scan_bit(sw_numbering,Atom))and(not scan_bit(sw_numbering,Bond)):
      for i=1 upto cntA:
        if addA[i]<>0: draw_char(char(addA[i]),sfrt(posA[i],atom_wd,angX[i]+add_rot[i])); fi
      endfor
    fi
    %-draw bond-----------------------------------------------------------------------------------
    for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i); fi endfor
    for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i); fi endfor
    %-atom numbering------------------------------------------------------------------------------
    if scan_bit(sw_numbering,Atom):
      for i=1 upto cntA:
        if (i>=numbering_start)and(i<=numbering_end):
          defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale;
          if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi
          erase fill unitsquare xscaled nW yscaled nH shifted (posA[i]-(nW/2,nH/2));
          draw unitsquare xscaled nW yscaled nH shifted (posA[i]-(nW/2,nH/2)) wpcs 0.1;
          label(decimal(i),posA[i]);
        fi
      endfor
    fi
    %-bond numbering------------------------------------------------------------------------------
    if scan_bit(sw_numbering,Bond):
      for i=1 upto cntB:
        if (i>=numbering_start)and(i<=numbering_end):
          defaultscale:=.18blen/defaultsize; nH:=1.2defaultsize*defaultscale;
          if i<=9: nW:=nH; ef i<=99: nW:=1.3nH; else: nW:=1.9nH; fi
          nH:=defaultsize*defaultscale; tpos:=.5[posA[sB[i]],posA[eB[i]]];
          erase fill unitsquare xscaled nW yscaled nH shifted (tpos-(nW/2,nH/2));
          draw unitsquare xscaled nW yscaled nH shifted (tpos-(nW/2,nH/2)) wpcs 0.1;
          label(decimal(i),tpos);
        fi
      endfor
    fi
    %---------------------------------------------------------------------------------------------
    if xpart(mposition)>1: nX:=xpart(mposition)-minX;
    else: nX:=margin_lr-minX+(fig_wd-mol_wd-2margin_lr)*xpart(mposition); fi
    if ypart(mposition)>1: nY:=ypart(mposition)-minY;
    else: nY:=margin_tb-minY+(fig_ht-mol_ht-2margin_tb)*ypart(mposition); fi
    posM[0][incr cntM]:=(nX,nY);
    posM[1][cntM]:=(minX+nX,minY+nY); posM[2][cntM]:=(maxX+nX,maxY+nY);
    wdM[cntM]:=mol_wd; htM[cntM]:=mol_ht;
    mol_pic[cntM]:=currentpicture;
    clearit;
  fi
  if sw_output>=Calc: proc_calc(0); fi
  endgroup;
enddef;
%-------------------------------------------------------------------------------------------------
def add_group=
  if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi
  group_cnt[incr group_num]:=0; 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<>rate_cr: store_group(_chg_len,lenT)
  ef bondL<>rate_cr:
    if bondL>=0: store_group(_chg_len,-bondL) else: store_group(_chg_len,bondL) fi
  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<>nb: store_group(_mk_bond,0) fi
  for i=1 upto parts_cnt[nP]: store_group(parts_com[nP][i],parts_par[nP][i]) endfor 
  store_group(_com,_len_e) store_group(_chg_env,hz) store_group(_com,_term)
  if f_lineT=0: lineT:=si; fi
  if f_lenT=0:  lenT:=rate_cr; fi 
  if f_rotT=0:  rotT:=0;   fi
  if f_envT=0:  envT:=hz;  fi
enddef;
%-------------------------------------------------------------------------------------------------
def store_group(expr a,b)=
  group_com[group_num][incr group_cnt[group_num]]:=a; 
  group_par[group_num][group_cnt[group_num]]:=b; enddef;
%=================================================================================================
def read_group(expr a)(expr n)=
  save_group_cnt:=group_num; save_cntD:=parts_cnt[a];
  for i=n upto group_num:
    for j=1 upto group_cnt[i]:
      parts_com[a][incr parts_cnt[a]]:=group_com[i][j];
      parts_par[a][parts_cnt[a]]:=group_par[i][j];
    endfor
  endfor
  proc_bond_atom(a)(save_cntD+1);
  if group_num>save_group_cnt: read_group(a)(save_group_cnt+1); fi enddef;
%=================================================================================================
def draw_frame(expr p,x,y,n)=
  draw ((0,0)--(x,0)--(x,y)--(0,y)--cycle) shifted p withpen pensquare scaled n; enddef;
%-------------------------------------------------------------------------------------------------
def draw_corner(expr p,x,y,n)=
  draw(0,0) shifted p wpcs n; draw(x,0) shifted p wpcs n;
  draw(x,y) shifted p wpcs n; draw(0,y) shifted p wpcs n; enddef;
%-------------------------------------------------------------------------------------------------
def proc_size_setup=
  atom_wd:=     blen*ratio_atom_bond+offset_atom;
  wedge_wd:=    blen*ratio_wedge_bond+offset_wedge;
  hash_gap:=    blen*ratio_hashgap_bond+offset_hash_gap;
  bondgap:=     blen*ratio_bondgap_bond+offset_bond_gap;
  bond_pen_wd:= blen*ratio_thickness_bond+offset_thickness; enddef;
%-------------------------------------------------------------------------------------------------
def proc_scaling=
  minX:=minY:=4095; maxX:=maxY:=-4095;
  for i=1 upto cntA:
    nX:=xpart(posA[i]); nY:=ypart(posA[i]);
    if strA[i]<>0:
      nU:=nD:=nP:=nL:=nR:=0;
      for j=1 upto length(str_tbl[strA[i]]):
        tempc:=subc(j,str_tbl[strA[i]]);
        if tempc="^": nU:=.5atom_wd;
        ef tempc="_": nD:=.5atom_wd;
        ef (tempc<>"{")and(tempc<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(tempc)]; fi  
      endfor
      if (angX[i]<=90)or(angX[i]>=270): nR:=nP; else: nL:=nP; fi
      if (nX-nL+.5atom_wd)<minX: minX:=nX-nL+.5atom_wd; fi
      if (nX+nR-.5atom_wd)>maxX: maxX:=nX+nR-.5atom_wd; fi
      if (nY-nD-.5atom_wd)<minY: minY:=nY-nD-.5atom_wd; fi
      if (nY+nU+.5atom_wd)>maxY: maxY:=nY+nU+.5atom_wd; fi
    else: if nX<minX: minX:=nX; fi if nX>maxX: maxX:=nX; fi
          if nY<minY: minY:=nY; fi if nY>maxY: maxY:=nY; fi
    fi
  endfor
  mol_wd:=maxX-minX; mol_ht:=maxY-minY;
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_bond_atom(expr a)(expr n)=
  f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=temp_strA:=f_at:=0;
  bondL:=rate_cr; lenT:=rate_cr; sB[0]:=0; eB[0]:=1; lineT:=si;
  addAT:=markA:=markB:=saveA:=saveB:=0;
  %-----------------------------------------------------------------------------------------------
  for i=n upto parts_cnt[a]: nC:=parts_com[a][i]; nP:=parts_par[a][i];
  if nC=_mk_bond: if (nP=0)and(rotT<>0): rotT:=0; fi add_atom(0);
  ef nC=_set_adr: adrT:=nP;
  ef nC=_com: if nP=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
              ef nP=_rest: markA:=saveA; markB:=saveB;
              ef nP=_moff: markA:=markB:=0;
              ef nP=_term: termA;
              ef nP=_len_s:  temp_lenE:=bondL; ef nP=_len_e:  bondL:=temp_lenE;
              ef nP=_len_ss: temp_lenF:=bondL; ef nP=_len_ee: bondL:=temp_lenF;
              ef nP=_group_s: f_at:=1; if lineT<>si: f_lineT:=1; fi if rotT<>0: f_rotT:=1; fi
                              if lenT<>rate_cr: f_lenT:=1;  fi if envT<>hz: f_envT:=1; fi
              ef nP=_group_e: f_at:=0; f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0;
                              lineT:=si; lenT:=rate_cr; fi
  ef nC=_set_atom: temp_strA:=nP;
  ef nC=_group_si: add_group;
  ef nC=_group_dm: lineT:=dm; add_group;
  ef nC=_group_wf: lineT:=wf; add_group;
  ef nC=_group_zf: lineT:=zf; add_group;
  ef nC=_jp_bond:  termA; nA:=getB(nP); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1;
  ef nC=_jp_atom:  termA; nA:=getA(nP); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1;
  ef nC=_jp_absA:  sB[cntB+1]:=nP; f_bra:=1; temp_cntB:=cntB;
  ef nC=_chg_atom: strA[getA(adrT)]:=parts_par[nP][1];
  ef nC=_chg_len:  if nP=_ring_len: bondL:=ringL; else: bondL:=nP; fi
  ef nC=_get_len:  if nP=_tmp_len: if bondL=rate_cr: bondL:=lenT; fi
                   ef nP=_ring_len:
                     if lenT<>rate_cr: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi
                   else: ringL:=lenB[getB(nP)]; fi
  ef nC=_tmp_len:  lenT:=nP;
  ef nC=_set_line: lineB[getB(adrT)]:=nP;
  ef nC=_tmp_line: lineT:=nP;
  ef nC=_tmp_rot:  rotT:=nP;
  ef nC=_cyc:      check_adrA(getA(nP)); add_atom(getA(nP));
  ef nC=_cyc_eB:   add_atom(eB[getB(nP)]);
  ef nC=_cyc_sB:   add_atom(sB[getB(nP)]);
  ef nC=_chg_env:  envB:=nP;
  ef nC=_tmp_env:  envT:=nP;
  ef nC=_set_colorA: colorA[getA(adrT)]:=nP;
  ef nC=_set_colorB: colorB[getB(adrT)]:=nP;
  ef nC=_set_add: addAT:=nP;
  ef nC=_chg_add: addA[getA(nP)]:=addAT; addAT:=0; if rotT<>0: add_rot[getA(nP)]:=rotT; fi
  else:
  fi
  endfor
enddef;
%-------------------------------------------------------------------------------------------------
def add_atom(expr n)=
  lineB[incr cntB]:=lineT; lineT:=si;
  if lenT=rate_cr: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=rate_cr; fi
  if f_bra=0: sB[cntB]:=incr cntA; strA[cntA]:=temp_strA;
              addA[cntA]:=addAT; addAT:=temp_strA:=add_rot[cntA]:=0;
              if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi
  else: f_bra:=0; fi
  if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi enddef;
%-------------------------------------------------------------------------------------------------
def check_adrA(expr n)=
  if (n>iif(f_term=0,cntA+1,cntA))or(n<=0): errmessage("cntA=[ "&decimal(n)&" ]"); fi enddef;
def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_skeleton(expr n)=
  markA:=markB:=cntA:=cntB:=f_bra:=rotT:=f_term:=0;
  envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; lineT:=si; angT:=mangle;
  angA[0]:=angB[0]:=angX[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
  %-----------------------------------------------------------------------------------------------
  for i=1 upto parts_cnt[n]: nC:=parts_com[n][i]; nP:=parts_par[n][i];
  if nC=_mk_bond: if (nP=0)and(rotT<>0):nP:=rotT; rotT:=0; fi add_bond(nP,1);
  ef nC=_com: if nP=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
              ef nP=_rest: markA:=saveA; markB:=saveB;
              ef nP=_moff: markA:=markB:=0; ef nP=_term: termB;
              ef nP=_group_e: lineT:=si; lenT:=rate_cr; rotT:=envT:=0; fi
  ef nC=_jp_bond: termB; nA:=getB(nP); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0;
  ef nC=_jp_atom: termB; adrT:=getA(nP); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0;
  ef nC=_jp_absA: adrT:=nP; posBs:=posA[adrT]; angT:=angX[adrT];
                  f_bra:=1; rotT:=0; temp_cntB:=cntB;
  ef nC=_adj_ang: angT:=adjust_ang(angT);
  ef nC=_rot_ang: if nP>-3700: angT:=(angT+nP) mod 360; else: angT:=(nP+4095) mod 360; fi
  ef nC=_tmp_rot: rotT:=nP;
  ef nC=_group_si: rotT:=0;
  ef nC=_group_wf: rotT:=0;
  ef nC=_chg_env: envB:=nP;
  ef nC=_tmp_env: envT:=nP;
  ef nC=_cyc:     add_bond(angle(posA[getA(nP)]-posBs)-angT,0);
  ef nC=_cyc_sB:  add_bond(angle(posA[sB[getB(nP)]]-posBs)-angT,0);
  ef nC=_cyc_eB:  add_bond(angle(posA[eB[getB(nP)]]-posBs)-angT,0);
  else:
  fi
  endfor
enddef;
%-------------------------------------------------------------------------------------------------
def add_bond(expr n,f)=
  if n=_arrange_ang: nA:=arrange_ang(angT mod 360); else: nA:=n; fi
  if f_bra=0:
    adrT:=incr cntA; posA[cntA]:=posBs; angA[cntA]:=angT; 
    angX[cntA]:=(angT+nA/2+iif(nA>=0,-90,90)) mod 360;
  else: f_bra:=0; fi
  cntB:=cntB+1;
  if nA>-3700: angB[cntB]:=angT:=(angT+nA) mod 360; else: angB[cntB]:=angT:=nA+4095; fi
  if f=1:
    if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT);
    else:
      nA:=lenB[cntB]; if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA); else: nB:=0; fi
      posBe:=sfrt(posBs,nA*blen+nB,angT); fi
    posA[cntA+1]:=posBe; f_term:=0;
  else: f_term:=1; fi
  posBs:=posBe;
enddef;
%-------------------------------------------------------------------------------------------------
vardef arrange_ang(expr n)=
  if cntB=0: angT:=(angT-180) mod 360; 180
  else:  if    envB>=parts_emb_start: parts_par[envB][cntB-temp_cntB+3]
         else: if envB=hz: if n=0:  60 ef n<=90: -60 ef n<=180:  60 ef n<270: -60 else:  60 fi
               ef envB=vt: if n=0: -60 ef n<90:   60 ef n<=180: -60 ef n<=270: 60 else: -60 fi
               ef abs(envB)<=180: envB fi fi fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef adjust_ang(expr n)= if (n<40)or(n>320): 0 ef n<140: 90 ef n<220: 180 else: 270 fi enddef;
%=================================================================================================
vardef getA(expr n)= if n>=0: markA+n ef n>=-999: cntA+n+1 else: n+4095 fi enddef;
vardef getB(expr n)= if n>=0: markB+n ef n>=-999: cntB+n+1 else: n+4095 fi enddef;
%-------------------------------------------------------------------------------------------------
def termA=
  if f_term=0:
    if f_bra=0: strA[incr cntA]:=temp_strA; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
                addAT:=temp_strA:=rotT:=0;
    else: f_bra:=0; fi
    f_term:=1; fi
enddef;
%-------------------------------------------------------------------------------------------------
def termB= if f_term=0: if f_bra=0: angX[incr cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef;
%-------------------------------------------------------------------------------------------------
vardef glu_atom(expr n)=
 if strA[n]<>0: nE:=angT mod 90; nF:=0.5atom_wd; (iif(nE<45,sind nE,cosd nE)*nF)++nF else: 0 fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_atom(expr n)=
  if atomfont<>"draw": defaultfont:=atomfont; defaultsize:=atom_wd; fi
  temps:=str_tbl[strA[n]]; slen:=length(temps); nC:=nS:=0; raise_pos:=(0,0); tpos:=posA[n];
  if (angX[n]<=90)or(angX[n]>=270): sdir:=1; else: sdir:=-1; fi
  for i=1 upto slen:
    if nC=0: tempc:=subc(i,temps);
      if (sdir=-1)and(tempc="{"):
        nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j+1,temps)="}"; endfor fi
      else: nC:=nC-1; tempc:=subc(nD+nC,temps); fi
    if tempc="_": raise_pos:=iif(raise_pos=(0,0),(0,-.5atom_wd),(0,0));
    ef tempc="^": raise_pos:=iif(raise_pos=(0,0),(0, .5atom_wd),(0,0));
    ef (tempc<>"{")and(tempc<>"}"):
      nS:=nS+1; char_wd:=atom_wd*tbl_char_wd[ASCII(tempc)]; char_ht:=atom_wd;
      if nS=1: if (sdir=-1)and(char_wd<atom_wd): tpos:=tpos+((atom_wd-char_wd)/2,0); fi 
      else: tpos:=tpos+(.5char_wd*sdir,0); fi
      tcol:=colorA[n]; f_col:=0;
      if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1; fi fi
      if atomfont="draw": draw_char(tempc,tpos+raise_pos); else: label(tempc,tpos+raise_pos); fi
      if f_col=1: drawoptions(); fi
      tpos:=tpos+(.5char_wd*sdir,0); fi
  endfor
  nA:=0.56atom_wd; nB:=0.06atom_wd;
  if sdir=1: frameA[n]:=posA[n]-(nA,nA)--tpos+(nB,-nA)--tpos+(nB,nA)--posA[n]+(-nA,nA)--cycle;
  else:      frameA[n]:=tpos-(nB,nA)--posA[n]+(nA,-nA)--posA[n]+(nA,nA)--tpos+(-nB,nA)--cycle; fi
  if scan_bit(sw_frame,Atom): draw frameA[n] wpcs thickness_frame; fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_bond(expr n)=
  nL:=lineB[n]; angL:=angB[n]; nS:=sB[n]; nE:=eB[n]; f_col:=0;
  tcol:=colorB[n]; zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=angL+90; am:=angL-90; aw:=atom_wd;
  %-----------------------------------------------------------------------------------------------
  if (strA[nS]=0)and(strA[nE]=0)or(sw_numbering>=1):
                 Ls:=posA[nS];          Le:=posA[nE];          pA:=(.1,.9);
  ef strA[nS]=0: Ls:=posA[nS];          Le:=zL ISP frameA[nE]; pA:=(.15,1);
  ef strA[nE]=0: Ls:=zL ISP frameA[nS]; Le:=posA[nE];          pA:=(0,.85);
  else:          Ls:=zL ISP frameA[nS]; Le:=zL ISP frameA[nE]; pA:=(0,1); fi
  zA:=Ls--Le; lenL:=length(Le-Ls);
  %-----------------------------------------------------------------------------------------------
  if known tcol: if tcol<>0: drawoptions(withcolor color_list[tcol]); f_col:=1;fi fi
  pickup pencircle scaled bond_pen_wd;
  if (nL=si)or(scan_bit(sw_abbreviate,Bond)): draw zA;
  ef nL=dl: draw zA; draw sfrt(subpath pA of zA,bondgap,ap);
  ef nL=dr: draw zA; draw sfrt(subpath pA of zA,bondgap,am);
  ef nL=dm: draw sfrt(zA,bondgap/1.75,ap); draw sfrt(zA,bondgap/1.75,am);
  ef nL=db: nA:=iif(((angL-angX[nS]) mod 360)<=180,ap,am);
            draw zA; draw sfrt(subpath pA of zA,bondgap,nA);
  ef nL=tm: draw zA; draw sfrt(zA,bondgap,ap); draw sfrt(zA,bondgap,am);
  ef nL=wf: fill Ls--sfrt(Le,ww,am)--sfrt(Le,ww,ap)--cycle;
  ef nL=wb: fill sfrt(Ls,ww,am)--Le--sfrt(Ls,ww,ap)--cycle;
  ef nL=bd: draw zA withpen penrazor rotated ap scaled bondgap;
  ef nL=bz: bz_put(sfrt(Ls,ww,ap),sfrt(Le,ww,ap),sfrt(Ls,ww,am),sfrt(Le,ww,am));
  ef nL=zf: wz_put(Ls,sfrt(Le,ww,ap),sfrt(Le,ww,am));
  ef nL=zb: wz_put(Le,sfrt(Ls,ww,am),sfrt(Ls,ww,ap));
  ef nL=dt: for i=0 step .75hash_gap/lenL until 1: drawdot i[Ls,Le]; endfor
  ef nL=wv: nA:=3bond_pen_wd; nB:=lenL/nA;
            draw Le for i=1 upto nB:
              ..controls(((i-.5)/nB)[sfrt(Le,nA,iif(odd(i),ap,am)),sfrt(Ls,nA,iif(odd(i),ap,am))])
              ..(i/nB)[Le,Ls] endfor ..Ls;
  ef nL=wf_r: filldraw Ls--sfrt(Le,.35ww,am)--sfrt(Le,.35ww,ap)--cycle wpcs .05ww;
  ef nL=wb_r: filldraw sfrt(Ls,.35ww,am)--Le--sfrt(Ls,.35ww,ap)--cycle wpcs .05ww;
  ef nL=bd_r: draw zA wpcs .65bondgap;
  ef nL=vf:  draw zA;draw sfrt(Le,bondgap,angL-150)--Le--sfrt(Le,bondgap,angL+150);
  ef nL=vb:  draw zA;draw sfrt(Ls,bondgap,angL-30)--Ls--sfrt(Ls,bondgap,angL+30);
  ef nL=si_: erase draw subpath (.15,.85) of zA wpcs 0.8bondgap; draw zA;
  ef nL=dl_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,ap) wpcs 1.8bondgap;
             draw zA; draw sfrt(subpath pA of zA,bondgap,ap);
  ef nL=dr_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,am) wpcs 1.8bondgap;
             draw zA; draw sfrt(subpath pA of zA,bondgap,am);
  ef nL=dm_: erase draw subpath(0.15,0.85) of zA wpcs 1.8 bondgap;
             draw sfrt(zA,bondgap/1.75,ap); draw sfrt(zA,bondgap/1.75,am);
  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;
  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;
  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;
  ef nL=nb:
  %-- bond type for glycan ----------------------------------------------------------------------
  ef nL=arc_lb:  draw Ls--Ls-(0,aw)..posA[nE]+(-1.2aw,0)..posA[nE]-(.6aw,0);
  ef nL=arc_br:  draw posA[nS]+(.6aw,0)..posA[nS]+(1.2aw,0)..Le-(0,aw)--Le;
  ef nL=arc_lbr: draw posA[nS]+(0,iif(strA[nS]=0,0,-.6aw))--posA[nS]+(0,-.8aw)
                      ..0.5[posA[nS],posA[nE]]+(0,-1.7aw)..posA[nE]+(0,-.8aw)
                      --posA[nE]+(0,iif(strA[nE]=0,0,-.6aw));
  ef nL=arc_ltr: draw posA[nS]+(0,iif(strA[nS]=0,0,0.6aw))--posA[nS]+(0,.8aw)
                      ..0.5[posA[nS],posA[nE]]+(0,1.7aw)..posA[nE]+(0,.8aw)
                      --posA[nE]+(0,iif(strA[nE]=0,0,.6aw));
  %----------------------------------------------------------------------------------------------
  fi
  if f_col=1: drawoptions(); fi
enddef;
%------------------------------------------------------------------------------------------------
def wz_put(expr a,b,c)=
  for i=0 upto lenL/hash_gap: 
    nA:=hash_gap*i/lenL; nD:=(hash_gap*i+ratio_hash_black*hash_gap)/lenL;
    if nD>((lenL-hash_gap)/lenL): nD:=1; fi
    fill nA[b,a]--nA[c,a]--nD[c,a]--nD[b,a]--cycle; endfor enddef;
%------------------------------------------------------------------------------------------------
def bz_put(expr a,b,c,d)=
  for i=0 upto lenL/hash_gap:
    nA:=hash_gap*i/lenL; nD:=(hash_gap*i+ratio_hash_black*hash_gap)/lenL;
    fill nA[b,a]--nA[d,c]--nD[d,c]--nD[b,a]--cycle; endfor enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def char_size_set(expr w,h)(expr s)=
  for j=1 upto length(s): nN:=ASCII(subc(j,s)); tbl_char_wd[nN]:=w; tbl_char_ht[nN]:=h; endfor
enddef;
%-------------------------------------------------------------------------------------------------
char_size_set(   1,   1)("CGHMNOQW");
char_size_set( 0.9,   1)("ABDFIJKPRSTUVXY");
char_size_set( 0.8,   1)("ELZ");
char_size_set( 0.7,   1)("0123456789nhtfg");
char_size_set( 0.7, 0.7)("-+");
char_size_set(0.45,0.95)("l");
char_size_set(0.75, 0.8)("opq");
char_size_set( 0.8, 0.8)("e");
char_size_set( 0.9, 0.8)("wm");
char_size_set( 0.7, 0.8)("abdcksuvrxyz");
char_size_set(0.35, 0.9)("i");
char_size_set( 0.5, 0.9)("j");
%-------------------------------------------------------------------------------------------------
def dw expr p = draw p shifted cpos enddef;
def dwv expr p = draw p withpen penrazor scaled fP shifted cpos enddef;
def dwvs(expr n) expr p = draw p withpen penrazor scaled (fP*n) shifted cpos enddef;
def dwh expr p = draw p withpen penrazor rotated 90 scaled fP shifted cpos enddef;
def cdw expr p = cutdraw p shifted cpos enddef;
%-------------------------------------------------------------------------------------------------
def Z_a=( 0,hP) enddef; def Z_b=(hP, 0) enddef; def Z_c=(hP,hP) enddef; def Z_d=(aW,hP) enddef;
def Z_e=(fW, 0) enddef; def Z_f=(hW,aH) enddef; def Z_g=(hW, 0) enddef; def Z_h=( 0,hH) enddef;
def Z_i=(hW,fW) enddef; def Z_j=( 0,qH) enddef; def Z_k=(aW,qH) enddef; def Z_l=(.75aW,0) enddef;
def Z_m=(hP,hH) enddef; def Z_n=(fW,fH) enddef; def Z_o=(fW,hH) enddef; def Z_p=(hW,aW) enddef;
def Z_q=( 0,fH) enddef; def Z_r=(hP,fH) enddef; def Z_s=(hW,fH) enddef; def Z_t=(fW,aH) enddef;
def Z_u=(aW,fH) enddef; def Z_v=(aW,hH) enddef; def Z_w=(hP,aH) enddef; def Z_x=(hW,hP) enddef;
def Z_y=(hW,hH) enddef; def Z_z=(fW,hP) enddef; 
%-------------------------------------------------------------------------------------------------
def circ_O = Z_o..(.8aW,fH-qP)..tension 1.5..(.2aW,fH-qP)..Z_m..
     (.2aW,1.5hP)..tension 1.5..(.8aW,1.5hP)..cycle enddef;
def circ_Oh = (hP,qH)..Z_x..(fW,qH)..Z_y..cycle enddef;
def circ_Oa = (hP,0.35aH)..Z_x..(fW,0.35aH)..(hW,.7aH)..cycle enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_char(expr s,p)=
  aW:=atom_wd*tbl_char_wd[ASCII(s)]*(1-2ratio_atomgap_atom);
  aH:=atom_wd*tbl_char_ht[ASCII(s)]*(1-2ratio_atomgap_atom);
  cpos:=p-(aW/2,atom_wd/2*(1-2ratio_atomgap_atom));
  fP:=bond_pen_wd*ratio_char_bond;
  hP:=fP/2; qP:=fP/4; fW:=aW-hP; hW:=aW/2; fH:=aH-hP; hH:=aH/2; qH:=aH/4;
  %-----------------------------------------------------------------------------------------------
  pickup pencircle scaled fP;
  if s=cC:  cdw sbp(.05,.95)circ_O;
  ef s=cH:  dwv Z_b--Z_w; dw Z_m--Z_o; dwv Z_e--Z_t;
  ef s=cO:  dw circ_O;
  ef s=cN:  dwv Z_b--Z_w; dwv Z_e--Z_t; dwvs(1.4)(1.4hP,aH)--(aW-1.4hP,0);
  ef s=cS:  cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH);
  ef s=cF:  dwh Z_q--Z_u; dwh (0,.45aH)--(fW,.45aH); dw Z_b--Z_r;
  ef s=cP:  dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH);
  ef s="I": dwv Z_x--Z_s; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH);
  ef s="l": dwv Z_g--Z_f; dwh Z_s--Z_r; dwh Z_x--Z_z;
  ef s="2": cdw (hP,1.3hP)..(.4fW,.35fH)..(fW,.65aH)..Z_s..(hP,.65aH); dwh Z_d--Z_a;
  ef s="3": cdw sbp(0,.75)circ_Oh; cdw sbp(.25,.98)circ_Oh shifted (0,hH-hP); dwh (.3aW,hH)--Z_y;
  ef s="4": dwh Z_j--Z_k; dwv Z_l--(0.75aW,aH)--(1.2hP,qH+hP); dwv (.75aW+qP,aH)--(1.7hP,qH+hP);
  ef s="-": dwh Z_m--Z_o;
  ef s="+": dwv Z_x--Z_s; dwh Z_m--Z_o;
  ef s="A": dwvs(1.14)Z_b--Z_f--Z_e; dw .33[Z_b,Z_f]--.33[Z_e,Z_f];
  ef s="B": dw Z_r--Z_s{right}..(.9fH,.75aH)..{left}Z_y--Z_m--Z_y{right}..(.9fH,qH)..
              {left}Z_x--Z_c; dwv Z_b--Z_w;
  ef s="D": dw Z_r--Z_s..Z_o..Z_x--Z_c; dwv Z_b--Z_w;
  ef s="E": pickup pensquare scaled fP; dw Z_z--Z_c--Z_r--Z_n; dw Z_m--Z_o;
  ef s="G": cdw sbp(.06,.97)circ_O; dwh bot Z_y-- bot Z_v;
  ef s="J": cdw Z_m..(hP,.4aH){down}..{right}Z_x{right}..{up}(fW,.4aH)..Z_t;
  ef s="K": cdw Z_b--Z_w; cdw .35[.45[Z_b,Z_w],Z_u]--Z_e; cdw .35[Z_b,Z_w]--Z_u;
  ef s="L": dwh Z_d--Z_a; dwv Z_b--Z_w;
  ef s="M": dwv Z_b--Z_w; dwvs(1.14)Z_w--Z_x--Z_t; dwv Z_t--Z_e;
  ef s="Q": dw circ_O; dw (.6aW,.4aH)--Z_e;
  ef s="R": dwv Z_b--Z_w; dw Z_r--(.65aW,fH){right}..(fW,.7aH)..{left}(.65aW,.44aH)..(hP,.44aH);
            cdw Z_e{up}..{left}(hW,.44aH);
  ef s="T": dwh Z_q--Z_u; dwv .5[Z_q,Z_u]--Z_g;
  ef s="U": cdw Z_w..Z_m{down}..{right}Z_x{right}..{up}Z_o..Z_t;
  ef s="V": dwvs(1.2)Z_w--Z_g--Z_t;
  ef s="W": dwvs(1.08)Z_w--(aW/4,0)--Z_f--Z_l--Z_t;
  ef s="X": dwvs(1.4)Z_w..Z_e; dwvs(1.4) Z_b..Z_t;
  ef s="Y": dwvs(1.2)Z_w--Z_y--Z_t; dwv Z_y--Z_g;
  ef s="Z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d;
  ef s="a": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_e--Z_t;
  ef s="b": dw Z_x..Z_o..Z_p..Z_m..cycle; dwv Z_b--(hP,1.3aH)
  ef s="c": cdw sbp(.06,.94)Z_o..Z_s..Z_m..Z_x..cycle;
  ef s="d": dw Z_x..Z_o..Z_p..Z_m..cycle; dwv Z_e--(fW,1.3aH);
  ef s="e": cdw sbp(0,.92)Z_o..Z_s..Z_m..Z_x..cycle; dw Z_o--Z_m;
  ef s="f": cdw (.4fW,0)--(.4fW,.75aH){up}..(.75aW,fH)..{down}(fW,.8aH); dwh Z_h--Z_v;
  ef s="g": dw circ_Oa; dw sbp(0,.5)circ_Oh shifted (0,-.5fH); cdw (fW,.7aH)--(fW,-qH);
  ef s="h": cdw Z_b..(hP,.3aH){up}..(hW,.7fH)..{down}(fW,.3aH)..Z_e; dwv (hP,.3aH)--Z_w;
  ef s="i": dwv Z_g--(hW,.7aH); ppcs 1.4fP; dw Z_s;
  ef s="j": cdw (fW,.7aH)--Z_z..(aW/4,-.66fP)..Z_c; ppcs 1.4fP; dw Z_n;
  ef s="k": dwv Z_b--(hP,1.3fH); cdw .5[Z_b,Z_w]--Z_e; cdw .5[Z_b,Z_w]--Z_u;
  ef s="m": cdw Z_b..(hP,.3aH){up}..(.28aW,fH)..{down}(hW,.3aH)..Z_g;
            cdw (hW,.6aH){up}..(.7aW,fH)..{down}(fW,.6aH)..Z_e; dwv (hP,.3aH)--Z_w;
  ef s="n": cdw Z_b{up}..(hW,.8fH)..{down}Z_o..Z_e; dwv Z_b--(hP,.8aH);
  ef s="o": dw Z_x..Z_o..Z_s..Z_m..cycle;
  ef s="p": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_w--(hP,-.3aH);
  ef s="q": dw Z_x..Z_o..Z_s..Z_m..cycle; dwv Z_t--(fW,-.3aH);
  ef s="r": cdw (sbp(.33,.72)Z_x..Z_o..Z_s..Z_m..cycle) shifted(0,-hP); dwv Z_b--Z_w;
  ef s="s": cdw sbp(.05,.45)circ_O; cdw sbp(.55,.95)circ_O; dw (fW,.3aH){up}..{up}(hP,.7aH);
  ef s="t": dwv Z_g--Z_f; dwh (0,.66aH)--(aW,.66aH);
  ef s="u": cdw Z_w..(hP,.55aH){down}..Z_x..(fW,.55aH){up}..Z_t; dwv Z_t--Z_e;
  ef s="v": dwv Z_w--Z_g--Z_t;
  ef s="w": dwv Z_w--(aW/4,0)--Z_f--Z_l--Z_t;
  ef s="x": dwvs(1.4)Z_w--Z_e; dwvs(1.4) Z_t--Z_b;
  ef s="y": dwvs(1.4)(Z_w--Z_y) shifted (0,-.3aH); dwvs(1.4)(Z_t--Z_b) shifted (0,-.3aH);
  ef s="z": dwh Z_q--Z_u; dwvs(1.4)(1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z_a--Z_d;
  ef s="0": dw Z_m...Z_s...Z_o...Z_x...cycle;
  ef s="1": dwv Z_g--(hW,aH-.3hP)--(hW-fP,aH-fP)--(hW-fP,aH-1.5fP);
  ef s="5": dwh Z_q--Z_u; dwv Z_r--(hP,.55fH);
            cdw (qP,.18aH)..(.65aW,1.3hP)..(fW,.4aH)..(hW,.63aH)..(.7hP,.56aH);
  ef s="6": dw Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle; cdw (.8fP,hH)--Z_f;
  ef s="7": dwh (0,.fH)--Z_u; dwvs(1.2)(aW-1.2hP,aH-fP)--(.4aW,0);
  ef s="8": dw circ_Oh; dw (hP,.75aH)...Z_s...(fW,.75aH)...Z_y...cycle;
  ef s="9": dw (Z_x..(fW,.5fW)..Z_i..(hP,.5fW)..cycle) shifted (0,.32aH); cdw (fW-.45fP,hH)--Z_g;
  else:
  fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def warning_bond(expr a)=
  if addA[a]=0:
    warning("A"&decimal(a)&" ( "&fsl(8)(str_tbl[strA[a]])&") has"&fdr(2)(bond_cntA)&" bonds"); fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef erase_char(expr s)= sS:="";
  if (length(s)>=4)and(s<>"COOH"):
    for i=1 upto length(s): sC:=subc(i,s); if scan_c(sC,"{}_^+-")=0: sS:=sS&sC; fi endfor sS
  else: s fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef forbidden_to_underbar(expr t)= sS:=""; 
  for i=1 upto length(t):
    sC:=subc(i,t); if scan_c(sC," &()[]{}^=;!'+,`~")>0: sS:=sS&"_"; else: sS:=sS&sC; fi endfor sS
enddef;
%=================================================================================================
def proc_calc(expr n)=
  num_MW:=num_MI:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nE:=parts_emb_start;
  for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
  for i=1 upto cntA:
    knownA:=bond_cntA:=0; nS:=strA[i];
    for j=1 upto cntB:
      bond_num[j]:=bond_type(lineB[j]);
      if (sB[j]=i)or(eB[j]=i): bond_cntA:=bond_cntA+bond_num[j]; fi
    endfor
    Bcnt[i]:=bond_cntA;
    if ((nS=0)or(nS=(C-nE)))and(bond_cntA<4):
      hideH[i]:=4-bond_cntA; hideH_cnt:=hideH_cnt+hideH[i]; else: hideH[i]:=0;
    fi
    if nS=0:         if bond_cntA>4:  warning_bond(i) fi
    ef nS=(O-nE):    if bond_cntA<>2: warning_bond(i) fi
    ef nS=(N-nE):    if (bond_cntA<>3)and(bond_cntA<>5): warning_bond(i) fi
    ef nS=(S-nE):    if (bond_cntA<>2)and(bond_cntA<>4)and(bond_cntA<>6): warning_bond(i) fi
    ef nS=(H-nE):    if bond_cntA<>1: warning_bond(i) fi
    ef nS=(OH-nE):   if bond_cntA<>1: warning_bond(i) fi
    ef nS=(COOH-nE): if bond_cntA<>1: warning_bond(i) fi
    ef nS=(NH2-nE):  if bond_cntA<>1: warning_bond(i) fi
    ef nS=(CN-nE):   if bond_cntA<>1: warning_bond(i) fi
    ef nS=(P-nE):    if bond_cntA<>5: warning_bond(i) fi
    ef nS=(C-nE):    if bond_cntA>4:  warning_bond(i) fi
    ef nS=(F-nE):    if bond_cntA<>1: warning_bond(i) fi
    ef nS=(Cl-nE):   if bond_cntA<>1: warning_bond(i) fi
    ef nS=(Br-nE):   if bond_cntA<>1: warning_bond(i) fi
    fi
    for j=1 upto tbl_group_end:
      if str_tbl[nS]=tbl_atom_str[j]:
        if tbl_atom[j]=0: sumA[j]:=sumA[j]+1; if j>tbl_atom_max: tbl_atom_max:=j; fi
        else:
          for k=1 upto tbl_atom[j]:
            sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1;
            if tbl_group[j][k]>tbl_atom_max: tbl_atom_max:=tbl_group[j][k]; fi
          endfor fi
        knownA:=1; fi
      exitif knownA=1;
    endfor
    if knownA=0: warning(" Unknown Str("&str_tbl[strA[i]]&") is used "&decimal(i)); fi endfor
  %-------------------------------------------------------------------------------------
  sumA[2]:=sumA[2]+hideH_cnt;
  if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi
  for i=1 upto tbl_atom_max:
    if sumA[i]>=1:
      num_MW:= num_MW+tbl_atom_wt[i]*sumA[i]; num_MI:= num_MI+tbl_atom_mi[i]*sumA[i];
      cal_FM:=cal_FM&erase_char(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi
  endfor
  cal_MW:=substring(0,8) of decimal(num_MW); cal_MI:=substring(0,10) of decimal(num_MI);
enddef;
%=================================================================================================
def proc_info_out(expr f)=
  message "["&decimal(fig_num)&"]:"&inf_EN;
  if (f=1)or(f=2): file_output:=jobname&"-info.aux"; ef f=3: file_output:=jobname&"-lib.aux"; fi
  if (fig_num=1)and(f=2):
    printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor ; fi
  %--------------------------------------------------------------------------------------
  for i=1 upto aux_max: exitif tag[i]="";
    if i=1: printf "" else: &aux_delimiter fi
    if (f=1)or(f=3): &tag[i]&":" fi
    %---------------------------------------------------------------------------------
    if tag[i]="J":   & jobname                ef tag[i]="C":   & decimal(fig_num)
    ef tag[i]="mw":  & cal_MW                 ef tag[i]="fm":  & cal_FM
    ef tag[i]="mi":  & cal_MI                 ef tag[i]="mc":  & mc
    ef tag[i]="w":   & decimal(xpart(fsize))  ef tag[i]="h":   & decimal(ypart(fsize))
    ef tag[i]="w1":  & decimal(mol_wd)        ef tag[i]="h1":  & decimal(mol_ht)
    ef tag[i]="An":  & decimal(cntA)          ef tag[i]="Bn":  & decimal(cntB)
    %---------------------------------------------------------------------------------
    ef tag[i]="NO":  & inf_NO                 ef tag[i]="EN":  & inf_EN
    ef tag[i]="JN":  & inf_JN                 ef tag[i]="MW":  & inf_MW
    ef tag[i]="MI":  & inf_MI                 ef tag[i]="FM":  & inf_FM
    ef tag[i]="CAS": & inf_CAS                ef tag[i]="USE": & inf_USE
    ef tag[i]="EXA": & inf_EXA                ef tag[i]="EXB": & inf_EXB fi
  endfor ;
  if f=3: printf "+";
          for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
          printf "+";
          printf "%-----------------------------------------------------------------------------";
  fi
enddef;
%=================================================================================================
def proc_report_out(expr f)=
  message "["&decimal(fig_num)&"]:"&inf_EN;
  if f=1: file_output:="temp-report.aux"; else: file_output:=jobname&"-report.txt"; fi
  printf "===========================================================================";
  printf " No["&decimal(fig_num)&"],Name<"& inf_EN&">,Category<"&inf_Cat&">,File<"&file_input&">";
  if mc_row>=1:
    printf "---------------------------------------------------------------------------";
    for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor
    printf "---------------------------------------------------------------------------";
    printf " Row["&decimal(mc_row)&"],Length["&decimal(length(mc))&"],Commands["&decimal(cnt_cmm)&
           "],&Code["&decimal(parts_cnt[0])&"],Warning["&decimal(warning_cnt)&"]";
    printf "---------------------------------------------------------------------------";
    printf " =["&decimal(cnt_equ)&"]({}=["&decimal(cnt_chgB)&"]), :["&decimal(cnt_cln)&
           "]({}:["&decimal(cnt_chgA)&"]), '()["&decimal(cnt_inline_def)&"]";
    printf " @["&decimal(cnt_at)&"],&["&decimal(cnt_and)&"],<["&decimal(cnt_gtn)&
           "],~["&decimal(cnt_tld)&"],^["&decimal(cnt_hat)&"],`["&decimal(cnt_bqt)&
           "],>["&decimal(cnt_ltn)&
           "],|["&decimal(cnt_bar-cnt_bars)&"],||["&decimal(cnt_bars)&
           "],#["&decimal(cnt_hsh-cnt_hshs)&"],##["&decimal(cnt_hshs)&"]"; fi
  printf "---------------------------------------------------------------------------";
  printf " Width["&decimal(mol_wd)&"],Height["&decimal(mol_ht)&"],"&
         " Shift x["& decimal(minX)&"],Shift y["&decimal(minY)&"]";
  printf " Bond length["&decimal(blen)&"],Atom size["&decimal(atom_wd)&"]";
  printf "---------------------------------------------------------------------------";
  printf " Atom["&decimal(cntA)&"],Bond["&decimal(cntB)&
         "],Ring["&decimal(cntB-cntA+1)&"],Hide H["&decimal(hideH_cnt)&"]";
  printf "< NO. ><atom(s) >(  x axis   ,   y axis   )<bond><hideH><chg>";
  for i=1 upto cntA:
    printf " A"&fdl(6)(i)&fsl(8)(erase_char(str_tbl[strA[i]]))&
           " ("&fdr(10)(round(xpart(posA[i])/blen))&" , "&
            fdr(10)(round(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   )>";
  for i=1 upto cntB:
    nC:=lenB[i]; if nC=_size_atom: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
    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)(bond_num[i])&")"&fdr(8)(round(angB[i]))&
           " ("&fdr(6)(round(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round(nC*blen))&")"; endfor
  printf "---------------------------------------------------------------------------";
  printf "<atom>( atom wt )[ mi wt   ]  < cnt > < sum wt   >[ sum mi wt  ]";
  for i=1 upto tbl_atom_max:
    if sumA[i]>=1:
      printf " "&fsl(5)(erase_char(tbl_atom_str[i]))&
        "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(4)(sumA[i])
        &fdr(15)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; fi
  endfor
  printf " Molecular Weight [Mono Isotopic] =   "&fsr(12)(cal_MW)&"["&fsr(12)(cal_MI)&"]";
  printf "---------------------------------------------------------------------------";
  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;
  printf "===========================================================================";
  if f=1: printf EOF; fi
enddef;
%=================================================================================================
def proc_mol_out(expr n)=
  message "["&decimal(fig_num)&"]:"&inf_EN;
  file_output:=jobname&"-"&fit_zero(fig_num)&"-"&EN_&".mol";
  %-V2000---------------------------------------------------------------------------------------
  if n=1:
    printf ""; printf "  -MCFtoMOL- "&fsl(20)(info_s[1]); printf "";
    printf fdr(3)(cntA)&fdr(3)(cntB)&"  0  0  0  0  0  0  0  0999 V2000";
    for i=1 upto cntA:
      printf fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "&
             fsl(2)(erase_char(str_tbl[strA[i]]))&"  0"&fdr(3)(bond_charge(chargeA[i]))&"  0  0";
    endfor
    for i=1 upto cntB:
      if lineB[i]<>0: printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))&
                      fdr(3)(bond_stereo(lineB[i]))&"     0  0"; fi
    endfor
    printf "M  END";
  %-V3000---------------------------------------------------------------------------------------
  elseif n=2:
    printf ""; printf "  -MCFtoMOL- "&fsl(20)(info_s[1]); printf "";
    printf "  0  0  0     0  0     999 V3000"; 
    printf "M  V30 BEGIN CTAB";
    printf "M  V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
    printf "M  V30 BEGIN ATOM";
    for i=1 upto cntA:
      printf "M  V30 "&decimal(i)&" "&erase_char(str_tbl[strA[i]])&" "&
             decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0"
             if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
    endfor
    printf "M  V30 END ATOM"; printf "M  V30 BEGIN BOND";
    for i=1 upto cntB:
      if lineB[i]<>0:
        printf "M  V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))&
               " "&decimal(sB[i])&" "&decimal(eB[i])
               if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi; fi
    endfor
    printf "M  V30 END BOND"; printf "M  V30 END CTAB"; printf "M  END"; fi
enddef;
%=================================================================================================
def proc_mc_out(expr f)=
  message "["&decimal(fig_num)&"]:"&inf_EN;
  file_output:="temp-mc.aux";
  if mc_length<100:
    nN:=split_str(mc,",")(arg_s); nA:=0; temps:="";
    for i=1 upto nN:
      if i=nN: temps:=temps&arg_s[i]; printf temps;
      ef at_char[i+1]-nA>mc_length: nA:=at_char[i]; printf temps&arg_s[i]&","; temps:="";
      else: temps:=temps&arg_s[i]&","; fi endfor
  else: for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor fi
  printf EOF;
enddef;
%=================================================================================================
vardef fit_zero(expr n)= if n<=9: "00" ef n<=99: "0" else: "" fi &decimal(n) enddef;
vardef bond_type(expr n)=
  if (n>=dl)and(n<=dm_):2 ef n=tm:3 ef (n=0)or(n=vf)or(n=vb): 0 else: 1 fi enddef;
vardef bond_charge(expr n)= if n=2: 1 ef n=1: 3 ef n=-1: 5 ef n=-2: 6 else: 0 fi enddef;
vardef bond_stereo(expr n)=
 if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 6 ef n=wv: 4 else: 0 fi enddef;
vardef bond_config(expr n)=
 if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 3 ef n=wv: 2 else: 0 fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
vardef TA(expr s,WT,MI)=
  str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_num:=parts_num+1;
  parts_com[parts_num][1]:=_set_atom; parts_par[parts_num][1]:=str_cnt; parts_cnt[parts_num]:=1;
  str_tbl[str_cnt]:=tbl_atom_str[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0;
  tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI; parts_num enddef;
%-------------------------------------------------------------------------------------------------
vardef TB(expr s)(text t)=
  str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_num:=parts_num+1;
  parts_com[parts_num][1]:=_set_atom; parts_par[parts_num][1]:=str_cnt; parts_cnt[parts_num]:=1;
  str_tbl[str_cnt]:=tbl_atom_str[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0;
  for list=t: tbl_group[tbl_cnt][incr tbl_atom[tbl_cnt]]:=list-parts_emb_start; endfor parts_num
enddef;
%=================================================================================================
parts_int:=parts_emi_start; parts_num:=parts_emb_start;
%-------------------------------------------------------------------------------------------------
C:= TA("C"   ,12.0107,   12.0000000);       H:= TA("H"  , 1.00794,    1.00782503223);
D:= TA("D"   ,2.012,      2.01410177812);   Ag:=TA("{Ag}",107.868,  106.905095);
Al:=TA("{Al}",26.9815,   26.98153853);      As:=TA("{As}",74.9216,   74.92159457);
B:= TA("B"   ,10.811,    11.00930536);      Ba:=TA("{Ba}",137.33,   136.905816);
Be:=TA("{Be}",9.01218,   0);
Bi:=TA("{Bi}",208.9804,  208.980338);       Br:=TA("{Br}",79.904,    78.9183376);
Ca:=TA("{Ca}",40.078,    39.962590863);     Cd:=TA("{Cd}",112.41,     110.904182);
Cl:=TA("{Cl}",35.453,    34.968852);        Co:=TA("{Co}",58.933194, 58.93319429);
Cr:=TA("{Cr}",51.9961,   51.94050623);      Cs:=TA("{Cs}",132.905,   132.90543);
Cu:=TA("{Cu}",63.546,    62.92959772);     
F:= TA("F"   ,18.9984,   18.99840316273);   Fe:=TA("{Fe}",55.845,    55.93493633);
Hg:=TA("{Hg}",200.59,    201.97064340);     I:= TA("I"   ,126.90447,126.9044719);
K:= TA("K"   ,39.0983,   38.9637064864);    Li:=TA("{Li}",6.941,      7.0160034366);
Mg:=TA("{Mg}",24.305,    23.985041697);     Mn:=TA("{Mn}",54.938044, 54.93804391);
Mo:=TA("{Mo}",95.95,     0);
N:= TA("N"   ,14.0067,   14.00307400443);   Na:=TA("{Na}",22.98977,  22.9897692820);
Ni:=TA("{Ni}",58.693,    57.93534241);      O:= TA("O"   ,15.9994,   15.99491461957);
P:= TA("P"   ,30.973762, 30.97376199842);   Pb:=TA("{Pb}",207.2,    205.974455);
Pd:=TA("{Pd}",106.4,    107.905075);
S:= TA("S"   ,32.065,    31.9720711744);    Sb:=TA("{Sb}",121.75,   120.90381);
Se:=TA("{Se}",78.971,    79.9165218);       Si:=TA("{Si}",28.0855,   27.97692653465);
Sn:=TA("{Sn}",118.71,   119.90220163);      Ta:=TA("{Ta}",180.948,   0);
Te:=TA("{Te}",127.60,    129.90623);        Ti:=TA("{Ti}",47.867,    47.94794198);
U:= TA("U",   238.0289, 238.05079);         V:= TA("V",   50.9415,   50.943957);
W:= TA("W",   183.85,   181.948225);        Zn:=TA("{Zn}",65.409,    63.92914201);
tbl_atom_end:=tbl_cnt;
%-------------------------------------------------------------------------------------------------
CH3:=TB("C{H_3_}")(C,H,H,H); CH2:=TB("C{H_3_}")(C,H,H); CN:=TB("CN")(C,N); OH:=TB("OH")(O,H);
COOH:=TB("COOH")(C,O,O,H); COONa:=TB("COO{Na}")(C,O,O,Na); CHO:=TB("CHO")(C,H,O);
NO:=TB("NO")(N,O); NO2:=TB("N{O_2_}")(N,O,O); NH2:=TB("N{H_2_}")(N,H,H);
SH:= TB("SH")(S,H); SO2H:=TB("S{O_2_}H")(S,O,O,H); SO3H:=TB("S{O_3_}H")(S,O,O,O,H);
ONa:=TB("O{Na}")(O,Na); SO3Na:=TB("S{O_3_}{Na}")(S,O,O,O,Na);
%-------------------------------------------------------------------------------------------------
tbl_group_end:=tbl_cnt; parts_atom_end:=parts_num;
%=================================================================================================
for i=3 upto 20: ?[i]:='((_com,_len_ss),(_get_len,_ring_len),<((-180 DIV i)-90)
  for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_com,_len_ee)); endfor
Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl);
for i=4,5,6:   for j=2  upto i-2: ?[i][j]:='(); endfor endfor
for i=5,6,7,8: for j=11 upto 15:  ?[i][j]:='(); endfor endfor
%-------------------------------------------------------------------------------------------------
!:=!1:='((_mk_bond,_arrange_ang)); !!:='(!~db); !!!:='(!~tm);
for i==2  upto 20:
  ![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee)); endfor
Me:='(); Et:='(!); iPr:=?!:='(/_,!); ?!2:='(/_,!2); tBu:=??!:='(/_,/_^60,60);
!?:='(!,/_); !?!:='(!,/_,!); n_:='((_set_add,a_minus)); p_:='((_set_add,a_plus));
zero_wf:='(0~wf); zero_zf:='(0~zf); zero_dm:='(0~dm); zero_wv:='(0~wv);
mark_adress:='((_com,_mark)); reset_adress:='((_com,_moff)); reset_length:='((_com,_len_e));
%-------------------------------------------------------------------------------------------------
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,!,??!); OPh:='(O,!,Ph);
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,!,@-2,0); 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:='(0,0,0,60  for i==1 upto 10:: ,-60,60 endfor);
rl:='(0,0,0,-60 for i==1 upto 10:: ,60,-60 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^}");
%-------------------------------------------------------------------------------------------------
hexose_hp:='(#1.4,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##);
Pyranose_hp:='(#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##);
%-------------------------------------------------------------------------------------------------
xCH3:='(/H,/H^60,/H^-60); xNH:='(N,/H); xNH2:='(N,/H^60,/H^-60); xNO2:='(N,//O^60,//O^-60);
xOH:='(O,/H); xNO:='(N,//O); xSO2H:='(S,//O^60,/OH^-60); xSO3H:='(S,/OH,//O^60,//O^-60);
xCHO:='(//O^-60,/H^60); xCOOH:='(//O^-60,/xOH^60); xCN:='(/N~tm); xSH:='(S,/H);
!xOH:='(!,xOH); !xCHO:='(!,xCHO);  !xCOOH:='(!,xCOOH); !xCH3:='(!,xCH3); !xCN:='(!,xCN);
!xNH2:='(!,xNH2); !xNO2:='(!,xNO2); !xSH:='(!,xSH);
%=================================================================================================
init_par(parameter_list);
%-------------------------------------------------------------------------------------------------
%%%%message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_num);
%%%%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; !SH:=!xSH;
  !CH3:=!xCH3; !OH:=!xOH; !NH2:=!xNH2; !CHO:=!xCHO; !COOH:=!xCOOH; !CN:=!xCN; !NO2:=!xNO2; enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
vardef mc_check(expr s)=
  save mc_char,err_cnt,char_cnt,f_depth,cnt_prn_s,cnt_prn_e,cnt_brc_s,cnt_brc_e,cnt_brk_s,
       cnt_brk_e,cmm_adr;
  string err_str[],err_type[];
  numeric mc_char[],err_adr[],err_code[],cmm_adr[];
  err_cnt:=char_cnt:=code_cnt:=f_depth:=cnt_cmm:=cnt_chgA:=cnt_chgB:=0;
  err_type[0]:="no mc-row  ";  err_type[1]:=" '(' > ')' ";  err_type[2]:=" '(' < ')' ";
  err_type[3]:=" '{' > '}' ";  err_type[4]:=" '{' < '}' ";  err_type[5]:=" '[' > ']' ";
  err_type[6]:=" '[' < ']' ";  err_type[7]:="missing arg";  err_type[8]:="extra arg  ";
 %---------------------------------------------------------------------------------------------
  if mc_row>=1:
    for i=1 upto length(s):
      tempc:=subc(i,s); if tempc<>" ": mc_char[incr char_cnt]:=ASCII(tempc); fi endfor
    mc_char[0]:=mc_char[char_cnt+1]:=mc_char[char_cnt+2]:=a_cmm;
    %-- argument missing chkeck --------------------------------------------------------------
    cnt_prn_s:=cnt_prn_e:=cnt_brc_s:=cnt_brc_e:=cnt_brk_s:=cnt_brk_e:=cnt_inline_def:=0;
    cnt_at:=cnt_cmm:=cnt_and:=cnt_gtn:=cnt_equ:=cnt_cln:=cnt_bar:=cnt_bars:=cnt_tld:=cnt_hat:=0;
    cnt_bqt:=cnt_ltn:=cnt_hsh:=cnt_hshs:=f_depth:=nA:=0;
    forever:
      nA:=nA+1; nB:=mc_char[nA-1]; nC:=mc_char[nA]; nD:=mc_char[nA+1];
      if  nC=a_cmm: if f_depth=0: cmm_adr[incr cnt_cmm]:=nA; fi
      ef nC=a_ast:
        if nD=a_sls:
          if mc_char[nA+2]=a_ast: if mc_char[nA+3]=a_cmm: proc_err(7,nA) nA:=nA+2; fi  % */* x
          ef mc_char[nA+2]=a_cmm:                         proc_err(7,nA) nA:=nA+1; fi  % */ x
        ef nD=a_ast: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi fi            % ** x
      ef nC=a_sls: if nD=a_sls: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi    % // x
                   ef nD=a_ast: if mc_char[nA+2]=a_cmm: proc_err(7,nA) nA:=nA+1; fi    % /* x
                   ef nD=a_cmm: proc_err(7,nA)                                   fi    % /  x
      ef nC=a_hsh: cnt_hsh:=cnt_hsh+1;                                                 % #+##
                   if nD=a_hsh: cnt_hshs:=cnt_hshs+1; nA:=nA+1;                        %  ##
                   ef nD=a_cmm:   proc_err(7,nA) fi  if nB<>a_cmm:  proc_err(8,nA) fi  % a # x
      ef nC=a_dol: if nD=a_cmm:   proc_err(7,nA) fi                                    %  $ x
      ef nC=a_equ: cnt_equ:=cnt_equ+1;
                   if nD= a_cmm:  proc_err(7,nA) fi  if nB= a_cmm:  proc_err(7,nA) fi  % x = x
      ef nC=a_cln: cnt_cln:=cnt_cln+1;
                   if nD= a_cmm:  proc_err(7,nA) fi  if nB= a_cmm:  proc_err(7,nA) fi  % x : x
      ef nC=a_amk: cnt_at:=cnt_at+1;
                   if nD= a_cmm:  proc_err(7,nA) fi  if nB<>a_cmm:  proc_err(8,nA) fi  % a @ x
      ef nC=a_and: cnt_and:=cnt_and+1;
                   if nD= a_cmm:  proc_err(7,nA) fi  if nB<>a_cmm:  proc_err(8,nA) fi  % a & x
      ef nC=a_gtn: cnt_gtn:=cnt_gtn+1;
      ef nC=a_ltn: cnt_ltn:=cnt_ltn+1;
                   if nD= a_cmm: proc_err(7,nA) fi  if nB= a_cmm:  proc_err(7,nA) fi  % x > x
      ef nC=a_tld: cnt_tld:=cnt_tld+1;
                   if nD= a_cmm: proc_err(7,nA) fi  if nB= a_cmm:  proc_err(7,nA) fi  % x ~ x
      ef nC=a_hat: cnt_hat:=cnt_hat+1;
                   if nD= a_cmm: proc_err(7,nA) fi  if nB= a_cmm:  proc_err(7,nA) fi  % x ^ x
      ef nC=a_bqt: cnt_bqt:=cnt_bqt+1;
                   if nD= a_cmm: proc_err(7,nA) fi  if nB= a_cmm:  proc_err(7,nA) fi  % x ` x
      ef nC=a_bar: cnt_bar:=cnt_bar+1;                                                   % |+||
                   if nD= a_bar: cnt_bars:=cnt_bars+1; if mc_char[nA+2]=a_bar: nA:=nA+1; %  ||
                                 ef mc_char[nA+2]<>a_cmm: proc_err(8,nA) fi              %  | a
                                 if nB<>a_cmm: proc_err(8,nA) fi fi                      %  a |
      ef nC=a_prn_s: if nD= a_cmm: proc_err(7,nA) fi                                     %  ( x
                     cnt_prn_s:=cnt_prn_s+1; f_depth:=1;
                     if nB=a_qut: cnt_inline_def:=cnt_inline_def+1; fi
      ef nC=a_prn_e: cnt_prn_e:=cnt_prn_e+1; f_depth:=0;
      ef nC=a_brc_s: if nD= a_cmm:  proc_err(7,nA) fi cnt_brc_s:=cnt_brc_s+1; f_depth:=1; % { x
      ef nC=a_brc_e: if nD= a_cmm:  proc_err(7,nA) fi cnt_brc_e:=cnt_brc_e+1; f_depth:=0; % } x
                     if nD=a_cln: cnt_chgA:=cnt_chgA+1; ef nD=a_equ: cnt_chgB:=cnt_chgB+1; fi
      ef nC=a_brk_s: if nD= a_cmm: proc_err(7,nA) fi cnt_brk_s:=cnt_brk_s+1; f_depth:=1;  % [ x
      ef nC=a_brk_e: if nB= a_cmm: proc_err(7,nA) fi cnt_brk_e:=cnt_brk_e+1; f_depth:=0;  % x ]
      fi
      exitif nA>=char_cnt+1;
    endfor
    %-- brackets balance check -----------------------------------------------------------------
    if cnt_prn_s>cnt_prn_e: proc_err(1,0) ef cnt_prn_s<cnt_prn_e: proc_err(2,0) fi
    if cnt_brc_s>cnt_brc_e: proc_err(3,0) ef cnt_brc_s<cnt_brc_e: proc_err(4,0) fi
    if cnt_brk_s>cnt_brk_e: proc_err(5,0) ef cnt_brk_s<cnt_brk_e: proc_err(6,0) fi
  else: proc_err(0,0) fi
  %---------------------------------------------------------------------------------------------
  for i=1 upto err_cnt:
    message "*"&fdr(3)(i)&" "&err_type[err_code[i]]&fdr(4)(err_adr[i])&" '"&err_str[i]&"'";
  endfor
%%%%%%%  err_cnt>0: readstring;
  err_cnt
enddef;
%-------------------------------------------------------------------------------------------------
def proc_err(expr e,n)= err_adr[incr err_cnt]:=n; err_code[err_cnt]:=e;
  if e<=6: err_str[err_cnt]:="     "; else: err_str[err_cnt]:=substring(n-3,n+2) of mc; fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def mc_query(text s)=
  begingroup
  save f_mcf,f_line,unit_row,unit_cnt,line_s,row_cnt,semic_cnt,info_cnt,order,min_n,max_n,
       sign_at,sign_n,filter_n,filter_tag,filter_var,filter_sign,filter_cnt,filter_p,lib_unit_cnt,
       at_colon,at_equal,at_less,at_greater,at_n,sort_tbl,key_s,sort_s,sign_s,sV,sS,sT,sort_oder;
  string line_s[][],sort_s,sort_tbl[],key_s,filter_tag[],filter_var[],sign_s[],sV,sS,sT;
  numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[];
  unit_row:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1;
  file_input:=default_library; file_output:=default_temp_file;
  sign_s[1]:="="; sign_s[2]:="<>"; sign_s[3]:="<"; sign_s[4]:=">"; sign_s[5]:="<=";
  sign_s[6]:=">=";
  %-----------------------------------------------------------------------------------------------
  for list=s:
    at_colon:=scan_c(":",list); at_equal:=scan_c("=",list); at_less:=scan_c("<",list);
    at_greater:=scan_c(">",list);
    key_s:="";
    %---------------------------------------------------------------------------------------------
    if at_colon>=2:                               sign_at:=at_colon;   sign_n:=0; at_n:=1;
    ef at_equal>=2:   if (at_equal-1)=at_less:    sign_at:=at_equal;   sign_n:=5; at_n:=2;
                      ef (at_equal-1)=at_greater: sign_at:=at_equal;   sign_n:=6; at_n:=2;
                      else:                       sign_at:=at_equal;   sign_n:=1; at_n:=1; fi
    ef at_greater>=2: if (at_greater-1)=at_less:  sign_at:=at_greater; sign_n:=2; at_n:=2;
                      else:                       sign_at:=at_greater; sign_n:=4; at_n:=1; fi
    ef at_less>=2:                                sign_at:=at_less;    sign_n:=3; at_n:=1; fi
    sT:=substring(0,sign_at-at_n) of list; sV:=substring(sign_at,length(list)) of list;
    %---------------------------------------------------------------------------------------------
    if sign_n=0:
      if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf";  else: file_input:=sV; fi
      ef sT="o": if scan_c(".",sV)=0: file_output:=sV&".aux"; else: file_output:=sV; fi
      ef sT="a": key_s:=sV; sort_oder:=0;
      ef sT="d": key_s:=sV; sort_oder:=1;
      fi
    else:
      filter_tag[incr filter_cnt]:=sT; filter_sign[filter_cnt]:=sign_n;
      if (sign_n>=3)and(is_num(sV)=1): filter_var[filter_cnt]:=fix_num(sV);
      else: filter_var[filter_cnt]:=sV; fi fi
  endfor
  %-----------------------------------------------------------------------------------------------
  forever:
    temps:=readfrom file_input; exitif temps=EOF;
    if subc(1,temps)<>"%":
      line_s[unit_cnt][incr unit_row]:=temps;
      if (substring(0,2) of temps)="+-":
        row_cnt[unit_cnt]:=unit_row; f_mcf:=unit_row:=0; filter_n:=1;
        for i=1 upto filter_cnt: filter_p[i]:=0; endfor
        sort_s:="";
        for i=1 upto info_cnt:
          get_tag_var(arg_s[i])(sT,sV);
          if sT=key_s: if is_num(sV)=1: sort_s:=fix_num(sV); else: sort_s:=sV; fi fi
          for j=1 upto filter_cnt:
            if filter_tag[j]=sT:
              filter_p[j]:=1;
              if (filter_sign[j]>=3)and(is_num(sV)=1): temps:=fix_num(sV); else: temps:=sV; fi
              if filter_sign[j]=1: if not(temps= filter_var[j]): filter_n:=0; fi
              ef filter_sign[j]=2: if not(temps<>filter_var[j]): filter_n:=0; fi
              ef filter_sign[j]=3: if not(temps< filter_var[j]): filter_n:=0; fi
              ef filter_sign[j]=4: if not(temps> filter_var[j]): filter_n:=0; fi
              ef filter_sign[j]=5: if not(temps<=filter_var[j]): filter_n:=0; fi
              ef filter_sign[j]=6: if not(temps>=filter_var[j]): filter_n:=0; fi fi fi endfor
        endfor
        for i=1 upto filter_cnt: if filter_p[i]=0: filter_n:=0; fi endfor
        info_cnt:=0; lib_unit_cnt:=lib_unit_cnt+1;
        if filter_n=1: if key_s<>"": sort_tbl[unit_cnt]:=sort_s; fi unit_cnt:=unit_cnt+1; fi
      ef subc(1,temps)="+": f_mcf:=1; mc_row:=1;
      ef subc(1,temps)<>"%":
        if f_mcf=1: mc_row:=mc_row+1; else: info_cnt:=split_str(temps,";")(arg_s); fi fi
    fi
  endfor
  unit_cnt:=unit_cnt-1;
  %=============================================================================================
  printf "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%";
  printf "% Input  : "&file_input&" ["&decimal(lib_unit_cnt)&"]";;
  printf "% Output : "&file_output&" ["&decimal(unit_cnt)&"]";
  if filter_cnt>=1:
    for i=1 upto filter_cnt:
      printf "% Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_var[i];
    endfor
    if key_s<>"": printf "% Sort key : "&key_s&iif(sort_oder=0," (ascending)"," (descending)"); fi
  printf "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%";
  %-----------------------------------------------------------------------------------------
  if key_s<>"":
    for i=1 upto unit_cnt: order[i]:=0; endfor
    for i=1 upto unit_cnt:
      if sort_oder=0: temps:="~";
        for j=1 upto unit_cnt:
          if order[j]=0: if sort_tbl[j]<temps: temps:=sort_tbl[j]; min_n:=j; fi fi endfor
        order[min_n]:=i; order_tbl[i]:=min_n;
      ef sort_oder=1: temps:=" ";
        for j=1 upto unit_cnt:
          if order[j]=0: if sort_tbl[j]>temps: temps:=sort_tbl[j]; max_n:=j; fi fi endfor
        order[max_n]:=i; order_tbl[i]:=max_n;
      fi
    endfor
    for i=1 upto unit_cnt:
      for j=1 upto row_cnt[order_tbl[i]]: printf line_s[order_tbl[i]][j]; endfor
    endfor
  else: for i=1 upto unit_cnt: for j=1 upto row_cnt[i]: printf line_s[i][j]; endfor endfor fi
  closefrom file_input; closefrom file_output;
  endgroup;
enddef;
%=============================================================================================
vardef fix_num(expr s)=
  sS:=s; nN:=scan_c(".",sS);
  if nN=0: sS:=fsr(4)(sS); ef nN=1: sS:="   0"&sS;
  ef nN=2: sS:="   "&sS; ef nN=3: sS:="  "&sS; ef nN=4: sS:=" "&sS; fi sS enddef;
%-------------------------------------------------------------------------------------------------
vardef is_num(expr s)=
  for i=1 upto length(s):
    if ((subc(i,s)>="0")and(subc(i,s)<="9"))or(subc(i,s)="."): nN:=1; else: nN:=0; fi endfor nN
enddef;
%--------------------------------------------------------------------------------------------------
vardef scan_bit(expr n,b)= if b>=1: odd(floor(n/b)) else: odd(floor((frac n)/b)) fi enddef;
%--------------------------------------------------------------------------------------------------
vardef scan_char(expr c,s,d,n)=
  nN:=0; if d=0:  for i=n upto length(s):   if subc(i,s)=c:  nN:=i; fi exitif nN>0; endfor
         ef d=1:  for i=n upto length(s):   if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor
         ef d=-1: for i=length(s) downto n: if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor fi nN
enddef;
def scan_c(expr c,s)= scan_char(c,s,0,1) enddef;
%-------------------------------------------------------------------------------------------------
vardef split_str(expr s,c)(suffix v)=
  at_char[0]:=nN:=0; for i=1 upto length(s): if subc(i,s)=c: at_char[incr nN]:=i; fi endfor
  nN:=nN+1; at_char[nN]:=length(s)+1;
  for i=1 upto nN: v[i]:=substring (at_char[i-1],at_char[i]-1) of s; endfor nN enddef;
%-------------------------------------------------------------------------------------------------
vardef get_tag_var(expr s)(suffix t,v)=
  nN:=scan_c(":",s); t:=substring(0,nN-1) of s; v:=substring(nN,length(s)) of s; enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%