texlive[53137] Master/texmf-dist: mcf2graph (15dec19)
commits+karl at tug.org
commits+karl at tug.org
Sun Dec 15 23:16:52 CET 2019
Revision: 53137
http://tug.org/svn/texlive?view=revision&revision=53137
Author: karl
Date: 2019-12-15 23:16:51 +0100 (Sun, 15 Dec 2019)
Log Message:
-----------
mcf2graph (15dec19)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2019-12-15 18:10:07 UTC (rev 53136)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2019-12-15 22:16:51 UTC (rev 53137)
@@ -1,6 +1,12 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2019-12-08
+ Changelog of mcf2graph software package by Akira Yamaji 2019-12-15
*******************************************************************************
+[ver. 4.47 / 2019-12-15]
+ -fix bug in fused ring
+ -change option parameter name
+ sw_subst_off => sw_group_off
+ -update MCF manual
+
[ver. 4.46 / 2019-12-08]
-miner update mcf2graph.mf
-update MCF manual
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2019-12-15 18:10:07 UTC (rev 53136)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2019-12-15 22:16:51 UTC (rev 53137)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.46 2019-12-08
+ version : 4.47 2019-12-15
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2019-12-15 18:10:07 UTC (rev 53136)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2019-12-15 22:16:51 UTC (rev 53137)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2019.12.08
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2019.12.15
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.46 or later
+input mcf2graph.mf; %%% it must be version 4.47 or later
%-------------------------------------------------------------------------
fsize:=(33mm,24mm);
max_blength:=4.5mm;
@@ -398,3 +398,14 @@
endfont
%***************************************************************************
bye
+*****
+bye
+*********************************
+beginfont("EN:Atoropin","MW:289.375")
+ MC(<-30,O,!,//O,!,!,Ph,
+ $1:\~zb^-120,|,?7`1.1,6:*\^190`1.25,N,/_,3~wb:#,$3:/!OH~wv)
+endfont
+%***************************************************************************
+bye
+*****
+bye
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2019-12-15 18:10:07 UTC (rev 53136)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2019-12-15 22:16:51 UTC (rev 53137)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2019.10.05
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2019.12.13
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2019-12-15 18:10:07 UTC (rev 53136)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2019-12-15 22:16:51 UTC (rev 53137)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2019.10.05
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2019.12.13
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.45 or later
+input mcf2graph.mf; %% it must be version 4.47 or later
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
@@ -411,25 +411,25 @@
MC(<30,!6,4:@,?5)
endfont
%***********************************************************************
-beginfont("EN:substituent 1")
+beginfont("EN:group 1")
fsize:=(60mm,25mm);
sw_trimming:=1;
MC(<30,!,/_,!,/!,!3,/!2,!,/iPr,!3,/tBu,!,/Ph^-30,!)
endfont
%***********************************************************************
-beginfont("EN:substituent 2")
+beginfont("EN:group 2")
fsize:=(70mm,15mm);
sw_trimming:=1;
MC(<-30,!`1,//O,!2`1,/*H,!2`1,*/H,!2`1,*/*H,!2`1,**?3,!`1)
endfont
%***********************************************************************
-beginfont("EN:substituent 3")
+beginfont("EN:group 3")
fsize:=(60mm,18mm);
sw_trimming:=1;
MC(<30,``1,!2,/_`2^30,!2,/!2>lr,!2,/!2>rl,!)
endfont
%***********************************************************************
-beginfont("EN:substituent 3")
+beginfont("EN:group 3")
fsize:=(70mm,18mm);
fmargin:=(2mm,2mm);
sw_numberA:=1;
@@ -438,7 +438,7 @@
MC(<-30,!16,2:/_,4:/!,6:/!2,10:/iPr,14:/tBu,16:/Ph^-60)
endfont
%***********************************************************************
-beginfont("EN:substituent 4")
+beginfont("EN:group 4")
fsize:=(60mm,18mm);
sw_trimming:=1;
fmargin:=(2mm,2mm);
@@ -446,7 +446,7 @@
MC(<-30,!6`1,{2~wf,4~zf,6^-30}:/_)
endfont
%***********************************************************************
-beginfont("EN:substituent 5")
+beginfont("EN:group 5")
fsize:=(60mm,18mm);
sw_trimming:=1;
sw_numberA:=1; numberA_end:=8;
@@ -482,7 +482,7 @@
)
endfont
%***********************************************************************
-beginfont("EN:change atom and substituent")
+beginfont("EN:change atom and group")
fsize:=(60mm,15mm);
sw_trimming:=1;
MC(<30,!2,NH,!2,SO,!2,SOO,!)
@@ -856,10 +856,10 @@
MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2)
endfont
%***********************************************************************
-beginfont("EN:Switwch substituent off")
+beginfont("EN:Switwch group off")
fsize:=(60mm,15mm);
MCat(.15, .5)(<30,Ph,4:/Cl,3:/F)
- sw_subst_off:=1;
+ sw_group_off:=1;
MCat(.85, .5)(<30,Ph,4:/Cl,3:/F)
endfont
%***********************************************************************
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2019-12-15 18:10:07 UTC (rev 53136)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2019-12-15 22:16:51 UTC (rev 53137)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2019.12.08
+% Molecular Coding Format manual by Akira Yamaji 2019.12.15
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\documentclass[a4paper,twoside]{article}
@@ -469,8 +469,8 @@
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\subsection{Substituent}
-\subsubsection{Insert substituent}
+\subsection{Group}
+\subsubsection{Insert group}
\begin{verbatim}
/ : single
<30,!,/Me,!,/Et,!3,/Pr,!,/iPr,
@@ -482,7 +482,7 @@
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\subsubsection{Insert modified substituent}
+\subsubsection{Insert modified group}
\begin{verbatim}
// : double (double middle)
*/ : wedge forward
@@ -509,7 +509,7 @@
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\subsubsection{Add substituent}
+\subsubsection{Add group}
\begin{verbatim}
<-30,!17,2:/_,4:/!,6:/!2,
10:/iPr,14:/tBu,16:/Ph^-60
@@ -516,7 +516,7 @@
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\subsubsection{Add modified substituent}
+\subsubsection{Add modified group}
\begin{verbatim}
~,^,` : change type,angle,length
@@ -568,10 +568,10 @@
%-----------------------------------------------------------------------------
\subsection{Miscellaneous}
%-----------------------------------------------------------------------------
-\subsubsection{Change atom and Substituent}
+\subsubsection{Change atom and Group}
\begin{verbatim}
NH,SO,SOO :
- inset hetero atom and substituent
+ inset hetero atom and group
simultaneously
<30,!2,NH,!,SO,!,SOO,!
@@ -621,7 +621,7 @@
%-----------------------------------------------------------------------------
\subsubsection{User definition}
\begin{verbatim}
- user defined substructure
+ user defined parts
iBuOH:='(!,/_,!,OH)
<30,?6,{4,6}:/iBuOH
\end{verbatim}
@@ -628,7 +628,7 @@
\MCFgraph
%-----------------------------------------------------------------------------
\begin{verbatim}
- Insert user defined substructure
+ Insert user defined parts
<30,!3,/'(!,/_,!,OH),!3
\end{verbatim}
\MCFgraph
@@ -911,9 +911,9 @@
\makebox[30mm]{\tt 0 :default}%
\makebox[30mm]{\tt 1}%
%-----------------------------------------------------------------------------
-\subsubsection{Substituent off mode}
+\subsubsection{Group off mode}
\begin{verbatim}
- ** default: sw_subst_off=0
+ ** default: sw_group_off=0
\end{verbatim}
\MCFgraph\\
\makebox[5mm]{}%
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2019-12-15 18:10:07 UTC (rev 53136)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2019-12-15 22:16:51 UTC (rev 53137)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2019.12.08
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2019.12.15
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.46 or later
+%%% mcf2graph.mf it must be version 4.47 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2019-12-15 18:10:07 UTC (rev 53136)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2019-12-15 22:16:51 UTC (rev 53137)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.46 Copyright (c) 2013-2019 Akira Yamaji
+% mcf2graph ver 4.47 Copyright (c) 2013-2019 Akira Yamaji
%
% Permission is hereby granted, free of charge, to any person obtaining a copy of this software
% and associated documentation files (the "Software"), to deal in the Software without restriction,
@@ -38,9 +38,10 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
%-------------------------------------------------------------------------------------------------
-newinternal com,par,nA,nB,nC,nD,nE,nF,nP,char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char;
-numeric save_num[],comD[][],parD[][],cntD[],tbl_atom[],tbl_subst[][],
- tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[];
+newinternal com,par,nA,nB,nC,nD,nE,nF,nP;
+numeric save_num[],comD[][],parD[][],cntD[],tbl_atom[],tbl_group[][],f_char[],
+ tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[],
+ com_group[][],par_group[][],cnt_group[],colorA[],colorB[];
string save_str[],tbl_atom_str[],strD[],var[],tag[],out_file_name,out_file_aux,
out_file_rep,out_file_mcl,aux_delimiter,atomfont,save_atomfont,save_defaultfont;
pair save_pair[],msize,mposition,fsize,fmargin,save_mposition;
@@ -49,7 +50,7 @@
%-------------------------------------------------------------------------------------------------
char_num:=str_cnt:=proc_end:=mangle:=sw_label_emu:=sw_calc:=sw_ext_all:=0;
sw_numberA:=sw_numberB:=sw_aux_out:=sw_expand:=sw_fframe:=sw_mframe:=sw_aframe:=sw_trimming:=0;
-sw_rep_out:=sw_mol_out:=sw_subst_off:=sw_single:=sw_arrow:=0;
+sw_rep_out:=sw_mol_out:=sw_group_off:=sw_single:=sw_arrow:=0;
numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; aux_max:=max_inf_num:=20;
aux_delimiter:=";"; var1:="jobname"; tag1:="F"; var2:="char_num"; tag2:="C";
for i=3 upto aux_max: var[i]:=tag[i]:=""; endfor
@@ -124,7 +125,7 @@
clearit;
%--------------------------------------------------------------------------------------------------
message "---------------------------------------------";
-message "This is mcf2graph ver 4.46 2019.12";
+message "This is mcf2graph ver 4.47 2019.12";
if f_MP=1:
if bboxmargin=0: message "output no image file";
elseif bboxmargin=1: message "output first font only";
@@ -179,14 +180,14 @@
ext_defaultline:=0.5bp;
lonepairdiam:=lonepairspace:=circlediam:=circlepen:=0;
%==================================================================================================
-sub_emb_start:=500; % 500 => 2499 for embedded sub structure (max 2000)
-sub_usr_start:=2500; % 2500 => 2999 for user sub structure (max 500)
-sub_int_start:=3000; % 3000 => 4000 for internal sub structure (max 1000)
+parts_emb_start:=500; % 500 => 2499 for embedded parts (max 2000)
+parts_usr_start:=2500; % 2500 => 2999 for user parts (max 500)
+parts_int_start:=3000; % 3000 => 4000 for internal parts (max 1000)
%--------------------------------------------------------------------------------------------------
def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
def_com(-4090)(_com,_jp_atom,_jp_A_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_dl,_tmp_line,
_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,_set_colorA,_set_colorB,
- _substA,_substB,_substC,_substD,_substE,_substF,_substG,_substH,
+ _group,_groupA,_groupB,_groupC,_groupD,_groupE,_groupF,_groupG,_groupH,
_set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,
_size_atom,_numeric,_jump_at,_connect_at,_set_and,_chg_charge,_nop,
si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_);
@@ -193,7 +194,7 @@
%--------------------------------------------------------------------------------------------------
def parameter_list=
sw_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,sw_calc,sw_single,
- sw_ext_all,sw_aframe,sw_fframe,sw_subst_off,sw_trimming,sw_arrow,sw_label_emu,
+ sw_ext_all,sw_aframe,sw_fframe,sw_group_off,sw_trimming,sw_arrow,sw_label_emu,
ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,ratio_chain_ring,ratio_bondgap_bond,
ratio_zebra_black,ratio_zebragap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom,
lonepairdiam,lonepairspace,blength,offset_atom,offset_wedge,max_blength,offset_zebra_gap,
@@ -245,7 +246,7 @@
cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,wdM,htM,
inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,
posA,posM,lineB,sB,eB,angB,angA,wdA,dxA,lenB,ang_br,info;
- numeric lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[],dx_A[];
+ numeric lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[];
pair posA[],posM[][];
string info[],sumA,s_tag,s_var,cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,
inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
@@ -337,71 +338,62 @@
def |< == (_com,5) enddef; def >| == (_com,6) enddef;
def |: == (_com,7) enddef; def :| == (_com,8) enddef;
def |=primary n == |<,(_chg_len,n) enddef; def =| == >| enddef;
- def /secondary n == if known n:: (_substA,n) else:: _nop fi enddef;
- def //secondary n == if known n:: (_substB,n) else:: _nop fi enddef;
- def */secondary n == if known n:: (_substC,n) else:: _nop fi enddef;
- def /*secondary n == if known n:: (_substD,n) else:: _nop fi enddef;
- def **secondary n == if known n:: (_substF,n) else:: _nop fi enddef;
- def */*secondary n == if known n:: (_substG,n) else:: _nop fi enddef;
+ def /secondary n == if known n:: (_groupA,n) else:: _nop fi enddef;
+ def //secondary n == if known n:: (_groupB,n) else:: _nop fi enddef;
+ def */secondary n == if known n:: (_groupC,n) else:: _nop fi enddef;
+ def /*secondary n == if known n:: (_groupD,n) else:: _nop fi enddef;
+ def **secondary n == if known n:: (_groupF,n) else:: _nop fi enddef;
+ def */*secondary n == if known n:: (_groupG,n) else:: _nop fi enddef;
enddef;
%=================================================================================================
-vardef '(text TXT)= read_command(incr sub_usr)(TXT); sub_usr enddef;
+vardef '(text TXT)= read_command(incr parts_usr)(TXT); parts_usr enddef;
%-------------------------------------------------------------------------------------------------
def read_command(expr n)(text TXT)=
begingroup
- save list_cnt;
+ save list_cnt,nCP;
if unknown inside_def_MC:: set_def_MC fi
- cntD[n]:=list_cnt:=0;
+ nCP:=list_cnt:=0;
for list==TXT::
if known list::
list_cnt:=list_cnt+1;
- if pair list::
- cntD[n]:=cntD[n]+1;
- comD[n][cntD[n]]:=xpart(list); parD[n][cntD[n]]:=ypart(list);
+ if pair list:: nCP:=nCP+1; comD[n][nCP]:=xpart(list); parD[n][nCP]:=ypart(list);
elseif numeric list::
- if list==_nop::
- message "unknown command in "AND decimal(list_cnt);
- elseif list>=sub_emb_start::
+ if list==_nop:: message "unknown command in "AND decimal(list_cnt);
+ elseif list>=parts_emb_start::
for i==1 upto cntD[list]::
- cntD[n]:=cntD[n]+1;
- comD[n][cntD[n]]:=comD[list][i]; parD[n][cntD[n]]:=parD[list][i];
+ nCP:=nCP+1; comD[n][nCP]:=comD[list][i]; parD[n][nCP]:=parD[list][i];
endfor
- else::
- cntD[n]:=cntD[n]+1;
- comD[n][cntD[n]]:=_mk_bond; parD[n][cntD[n]]:=list;
+ else:: nCP:=nCP+1; comD[n][nCP]:=_mk_bond; parD[n][nCP]:=list;
fi
elseif string list::
str_cnt:=str_cnt+1; strD[str_cnt]:=list;
- cntD[n]:=cntD[n]+1;
- comD[n][cntD[n]]:=_set_atom; parD[n][cntD[n]]:=str_cnt;
+ nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt;
fi
- else::
- message "unknown command in "AND decimal(list_cnt);
+ else:: message "unknown command in "AND decimal(list_cnt);
fi
endfor
+ cntD[n]:=nCP;
endgroup
enddef;
%-------------------------------------------------------------------------------------------------
vardef read_number(text TXT)=
- sub_int:=sub_int+1;
- cntD[sub_int]:=0;
+ save nN;
+ parts_int:=parts_int+1;
+ nN:=0;
for list==TXT::
if known list::
- if numeric list::
- if list==_nop:: message "unknown command in "AND decimal(sub_int);
- else::
- cntD[sub_int]:=cntD[sub_int]+1;
- comD[sub_int][cntD[sub_int]]:=_numeric; parD[sub_int][cntD[sub_int]]:=list;
+ if numeric list::
+ if list==_nop:: message "unknown command in "AND decimal(parts_int);
+ else:: nN:=nN+1; comD[parts_int][nN]:=_numeric; parD[parts_int][nN]:=list;
fi
elseif pair list::
- cntD[sub_int]:=cntD[sub_int]+1;
- comD[sub_int][cntD[sub_int]]:=xpart(list); parD[sub_int][cntD[sub_int]]:=ypart(list);
+ nN:=nN+1; comD[parts_int][nN]:=xpart(list); parD[parts_int][nN]:=ypart(list);
fi
- else::
- message "unknown command in "AND decimal(sub_int);
+ else:: message "unknown command in "AND decimal(parts_int);
fi
endfor
- sub_int %------- Retern value -------
+ cntD[parts_int]:=nN;
+ parts_int %------- Retern value -------
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def fuse_ring(expr a,b) =
@@ -412,7 +404,7 @@
%-------------------------------------------------------------------------------------------------
def fuse_ring_bonds(expr a,b,c) =
CP(_jp_bond,xpart(a)) CP(_rot_ang,180) CP(_com,5)
- if b==6:: CP(_chg_len,0) for i==1 upto c-1:: CP(_mk_bond,60) endfor
+ if b==6:: CP(_chg_len,_ring_len) for i==1 upto c-1:: CP(_mk_bond,60) endfor
elseif b==5:: if c==2:: CP(_chg_len,1.25) CP(_mk_bond,80)
elseif c==3:: CP(_chg_len,1.1) CP(_mk_bond,78) CP(_mk_bond,72) fi
elseif b==4:: CP(_chg_len,1.225) CP(_mk_bond,105) fi
@@ -430,12 +422,14 @@
enddef;
%==================================================================================================
vardef change_bond(expr a,b) =
+ save nCP;
if known b::
- sub_int:=sub_int+1; cntD[sub_int]:=0;
+ parts_int:=parts_int+1;
+ nCP:=0;
if numeric b::
if (b>=si)and(b<=bd_):: CPe(a)(_set_line,b)
elseif (b>=?3)and(b<=?20)::
- if a>=sub_int_start:: for i==1 upto cntD[a]:: fuse_ring(parD[a][i],b-?3+3) endfor
+ if a>=parts_int_start:: for i==1 upto cntD[a]:: fuse_ring(parD[a][i],b-?3+3) endfor
else:: fuse_ring(a,b-?3+3)
fi
elseif b==Ph1:: fuse_ring(a,6) CP(_dl,-2) CP(_dl,-4)
@@ -449,16 +443,19 @@
fi
elseif color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorB,cntC)
fi
- sub_int %------- Retern value -------
+ cntD[parts_int]:=nCP;
+ parts_int %------- Retern value -------
fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef change_atom(expr a,b)=
+ save nCP;
if known b::
- sub_int:=sub_int+1; cntD[sub_int]:=0;
+ parts_int:=parts_int+1;
+ nCP:=0;
if numeric b::
if (b>=H)and(b<=U):: CPe(a)(_chg_atom,b)
- ef b==NH:: CPe(a)(_chg_atom,N) CP(_set_clr,1) CPx(a)(_substH,H) CP(_set_clr,0)
+ ef b==NH:: CPe(a)(_chg_atom,N) CP(_set_clr,1) CPx(a)(_groupH,H) CP(_set_clr,0)
ef b==_jump_at:: CP(_jp_atom,a)
ef b==_connect_at:: CP(_cyc,a)
fi
@@ -468,9 +465,22 @@
fi
ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC)
fi
- sub_int %------- Retern value -------
+ cntD[parts_int]:=nCP;
+ parts_int %------- Retern value -------
fi
enddef;
+%-------------------------------------------------------------------------------------------------
+def com_par(expr a,b)= nCP:=nCP+1; comD[parts_int][nCP]:=a; parD[parts_int][nCP]:=b; enddef;
+%-------------------------------------------------------------------------------------------------
+def com_par_ext(expr f)(expr c)(expr a,b)=
+ if c>=parts_int_start::
+ for i==1 upto cntD[c]::
+ if comD[c][i]==_numeric:: com_par(_set_adr,parD[c][i]) com_par(a,b)
+ ef f==1:: com_par(comD[c][i],parD[c][i]) fi
+ endfor
+ else:: com_par(_set_adr,c) com_par(a,b)
+ fi
+enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def puts(expr POS)(expr STR)=
begingroup
@@ -578,11 +588,9 @@
enddef;
%--------------------------------------------------------------------------------------------------
vardef image_emu(text TXT) =
- save_picture:=currentpicture;
- currentpicture:=nullpicture;
+ save_picture:=currentpicture; currentpicture:=nullpicture;
TXT;
- temp_picture:=currentpicture;
- currentpicture:=save_picture;
+ temp_picture:=currentpicture; currentpicture:=save_picture;
temp_picture
enddef;
%--------------------------------------------------------------------------------------------------
@@ -624,9 +632,7 @@
vardef ulcorner_emu(expr b)= (scan_picture(b,3),scan_picture(b,2)) enddef;
%--------------------------------------------------------------------------------------------------
vardef circled_plus_add=
- save nA,nB;
- nA:=circlediam;
- nB:=circlepen;
+ nA:=circlediam; nB:=circlepen;
image(draw fullcircle scaled nA withpen pencircle scaled nB;
draw (-.5nA,0)--(.5nA,0) withpen pencircle scaled nB;
draw (0,-.5nA)--(0,.5nA) withpen pencircle scaled nB;
@@ -634,9 +640,7 @@
enddef;
%--------------------------------------------------------------------
vardef circled_minus_add=
- save nA,nB;
- nA:=circlediam;
- nB:=circlepen;
+ nA:=circlediam; nB:=circlepen;
image(draw fullcircle scaled nA withpen pencircle scaled nB;
draw (-.5nA,0)--(.5nA,0) withpen pencircle scaled nB;
)
@@ -643,9 +647,7 @@
enddef;
%--------------------------------------------------------------------
vardef lone_pair_add expr ANG=
- save nA,nB;
- nA:=lonepairdiam;
- nB:=lonepairspace;
+ nA:=lonepairdiam; nB:=lonepairspace;
image(draw (0,0) withpen pencircle scaled nA;
draw ((0,nB) rotated ANG) withpen pencircle scaled nA;)
enddef;
@@ -720,24 +722,6 @@
angle direction .5ahlength/length(point 1 of p - point 0 of p) of p
enddef;
%=================================================================================================
-def com_par(expr a,b)=
- cntD[sub_int]:=cntD[sub_int]+1; comD[sub_int][cntD[sub_int]]:=a; parD[sub_int][cntD[sub_int]]:=b;
-enddef;
-%-------------------------------------------------------------------------------------------------
-def com_par_op(expr a,b)=
- op_cnt[cntS]:=op_cnt[cntS]+1; op_com[cntS][op_cnt[cntS]]:=a; op_par[cntS][op_cnt[cntS]]:=b;
-enddef;
-%-------------------------------------------------------------------------------------------------
-def com_par_ext(expr f)(expr c)(expr a,b)=
- if c>=sub_int_start::
- for i==1 upto cntD[c]::
- if comD[c][i]==_numeric:: com_par(_set_adr,parD[c][i]) com_par(a,b)
- ef f==1:: com_par(comD[c][i],parD[c][i]) fi
- endfor
- else:: com_par(_set_adr,c) com_par(a,b)
- fi
-enddef;
-%=================================================================================================
def MCat(expr FW,FH)(text TXT)=
save_mposition:=mposition;
mposition:=(FW,FH);
@@ -747,25 +731,22 @@
%-------------------------------------------------------------------------------------------------
def MC(text TXT)=
begingroup
- save markA,markB,f_bra,envT,envB,lenT,lineT,strAT,cntS,bondL,temp_lenE,temp_lenF,
- temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,
- maxX,maxY,f_char,ps_adr,ps_com,sA,sC,sD,pA,pB,factor,m_wd,m_ht,
- op_com,op_par,op_cnt,crR,colorA,colorB,CP,CPo,CPe,CPx,defaultsize,defaultscale;
+ save markA,markB,f_bra,envT,envB,lenT,lineT,strAT,cnt_group,bondL,temp_lenE,temp_lenF,
+ temp_cntB,f_end,f_term,rotT,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,
+ maxX,maxY,sA,sC,sD,pA,pB,factor,m_wd,m_ht,crR,CP,CPe,CPx,defaultsize,defaultscale;
%-----------------------------------------------------------------------------------------------
def CP= com_par enddef;
- def CPo= com_par_op enddef;
def CPe= com_par_ext(0) enddef;
def CPx= com_par_ext(1) enddef;
%-----------------------------------------------------------------------------------------------
- numeric f_char[],ps_adr[],ps_com[],colorA[],colorB[],op_com[][],op_par[][],op_cnt[];
string sA,sC,sD;
pair pA,pB;
%-----------------------------------------------------------------------------------------------
if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi
if (sw_expand=1)or(sw_mol_out>=1): expand_set; fi
- sub_usr:=sub_usr_start;
- sub_int:=sub_int_start;
- cntA:=cntB:=cntS:=cntC:=0; strD[0]:=""; str_cnt:=2000; crR:=-ratio_chain_ring;
+ parts_usr:=parts_usr_start;
+ parts_int:=parts_int_start;
+ cntA:=cntB:=cnt_group:=cntC:=0; strD[0]:=""; str_cnt:=2000; crR:=-ratio_chain_ring;
%-----------------------------------------------------------------------------------------------
font_wd:=xpart(fsize);
font_ht:=ypart(fsize);
@@ -776,7 +757,7 @@
%-----------------------------------------------------------------------------------------------
proc_bond_atom(1);
%-----------------------------------------------------------------------------------------------
- if (cntS>0)and(sw_subst_off=0): subst_get(1); fi
+ if (cnt_group>0)and(sw_group_off=0): read_group(1); fi
%-----------------------------------------------------------------------------------------------
char_use_check;
%-scaling---------------------------------------------------------------------------------------
@@ -877,20 +858,23 @@
endgroup;
if ((sw_aux_out>=1)or(sw_rep_out=1)or(sw_mol_out>=1)or(sw_calc=1))and(f_MP=1): proc_calc; fi
%-----------------------------------------------------------------------------------------------
-%%%% message "count of usr ="& decimal(sub_usr) &" "& decimal(sub_usr-sub_usr_start);
-%%%% message "count of int ="& decimal(sub_int) &" "& decimal(sub_int-sub_int_start);
+%%%% message "count of usr ="& decimal(parts_usr) &" "& decimal(parts_usr-parts_usr_start);
+%%%% message "count of int ="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start);
%-----------------------------------------------------------------------------------------------
enddef;
%-------------------------------------------------------------------------------------------------
-def subst_put=
+def add_group=
if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi
- cntS:=cntS+1; ps_adr[cntS]:=nE; ps_com[cntS]:=par; op_cnt[cntS]:=0;
- if lineT<>0: CPo(_tmp_line,lineT) fi
- if rotT<>0: CPo(_rot_ang,rotT) fi
- if lenT<>crR: CPo(_chg_len,lenT) fi
- if envT<>hz: CPo(_chg_env,envT) fi
- if lineT=nl: CPo(_chg_len,_size_atom) CPo(_adj_ang,0) fi
- if lineT<>0: CPo(_mk_bond,0) fi
+ cnt_group:=cnt_group+1; cnt_group[cnt_group]:=0;
+ store_group(_jp_A_abs,nE) store_group(_com,5)
+ if lineT<>0: store_group(_tmp_line,lineT) fi
+ if rotT<>0: store_group(_rot_ang,rotT) fi
+ if lenT<>crR: store_group(_chg_len,lenT) fi
+ if envT<>hz: store_group(_chg_env,envT) fi
+ if lineT=nl: store_group(_chg_len,_size_atom) store_group(_adj_ang,0) fi
+ if lineT<>0: store_group(_mk_bond,0) fi
+ for i=1 upto cntD[par]: store_group(comD[par][i],parD[par][i]) endfor
+ store_group(_com,6) store_group(_com,3)
if f_lineT=0: lineT:=si; fi
if f_lenT=0: lenT:=crR; fi
if f_rotT=0: rotT:=0; fi
@@ -897,18 +881,23 @@
if f_envT=0: envT:=hz; fi
enddef;
%-------------------------------------------------------------------------------------------------
-def subst_get(expr n)=
- sub_int:=0;
- nA:=cntS; nB:=cntD[0];
- for i=n upto cntS:
- CP(_jp_A_abs,ps_adr[i]) CP(_com,5)
- for j=1 upto op_cnt[i]: CP(op_com[i][j],op_par[i][j]) endfor
- for j=1 upto cntD[ps_com[i]]: CP(comD[ps_com[i]][j],parD[ps_com[i]][j]) endfor
- CP(_com,6) CP(_com,3)
+def store_group(expr a,b)=
+ cnt_group[cnt_group]:=cnt_group[cnt_group]+1;
+ com_group[cnt_group][cnt_group[cnt_group]]:=a; par_group[cnt_group][cnt_group[cnt_group]]:=b;
+enddef;
+%=================================================================================================
+def read_group(expr n)=
+ save_cnt_group:=cnt_group;
+ save_cntD:=cntD[0];
+ for i=n upto cnt_group:
+ for j=1 upto cnt_group[i]:
+ cntD[0]:=cntD[0]+1; comD[0][cntD[0]]:=com_group[i][j]; parD[0][cntD[0]]:=par_group[i][j];
+ endfor
endfor
- proc_bond_atom(nB+1); if cntS>nA: subst_get(nA+1); fi
+ proc_bond_atom(save_cntD+1);
+ if cnt_group>save_cnt_group: read_group(save_cnt_group+1); fi
enddef;
-%-------------------------------------------------------------------------------------------------
+%=================================================================================================
def draw_frame(expr PS,LX,LY,PN)=
draw ((0,0)--(LX,0)--(LX,LY)--(0,LY)--cycle) shifted PS withpen pensquare scaled PN;
enddef;
@@ -967,7 +956,7 @@
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_bond_atom(expr n)=
- f_bra:=f_end:=f_term:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
+ f_bra:=f_end:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si;
andAT:=markA:=markB:=0;
%-----------------------------------------------------------------------------------------------
@@ -985,14 +974,14 @@
if lenT<>crR: f_lenT:=1; fi if envT<>hz: f_envT:=1; fi
ef par=0: f_lineT:=f_rotT:=f_lenT:=f_envT:=rotT:=envT:=0; lineT:=si; lenT:=crR; fi
ef com=_set_atom: strAT:=par;
- ef com=_substA: subst_put;
- ef com=_substB: lineT:=dm; subst_put;
- ef com=_substC: lineT:=wf; subst_put;
- ef com=_substD: lineT:=zf; subst_put;
- ef com=_substE: lineT:=nl; subst_put;
- ef com=_substF: lineT:=0; subst_put;
- ef com=_substG: lineT:=wv; subst_put;
- ef com=_substH: lineT:=nl; lenT:=_size_atom; subst_put;
+ ef com=_groupA: add_group;
+ ef com=_groupB: lineT:=dm; add_group;
+ ef com=_groupC: lineT:=wf; add_group;
+ ef com=_groupD: lineT:=zf; add_group;
+ ef com=_groupE: lineT:=nl; add_group;
+ ef com=_groupF: lineT:=0; add_group;
+ ef com=_groupG: lineT:=wv; add_group;
+ ef com=_groupH: lineT:=nl; lenT:=_size_atom; add_group;
ef com=_jp_bond: termA; nA:=getB(par); check_adrB(nA); sB[cntB+1]:=sB[nA]; f_bra:=1;
ef com=_jp_atom: termA; nA:=getA(par); check_adrA(nA); sB[cntB+1]:=nA; f_bra:=1;
ef com=_jp_A_abs: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
@@ -1039,7 +1028,7 @@
begingroup
save posBs,posBe;
pair posBs,posBe;
- markA:=markB:=cntA:=cntB:=adrS:=f_end:=f_bra:=rotT:=f_term:=f_at:=0;
+ markA:=markB:=cntA:=cntB:=f_end:=f_bra:=rotT:=f_term:=f_at:=0;
envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; lineT:=si; angT:=mangle;
angA[0]:=angB[0]:=angX[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
%-----------------------------------------------------------------------------------------------
@@ -1056,7 +1045,7 @@
ef angT<140: angT:=90; ef angT<220: angT:=180; else: angT:=270; fi
ef com=_rot_ang: angT:=(angT+par) mod 360;
ef com=_tmp_rot: rotT:=par;
- ef (com>=_substA)and(com<=_substH): rotT:=0;
+ ef (com>=_groupA)and(com<=_groupH): rotT:=0;
ef com=_chg_env: envB:=par;
ef com=_tmp_env: envT:=par;
ef com=_set_clr: f_at:=par; if par=0: lineT:=si; lenT:=crR; rotT:=envT:=0; fi
@@ -1125,14 +1114,11 @@
enddef;
%--------------------------------------------------------------------------------------------------
vardef proc_env(expr ANG,ENV)=
- save nANG,nCW,nCC;
- nCC:=60; nCW:=-nCC;
- nANG:=(ANG mod 360);
- if ENV>=sub_emb_start:
- parD[ENV][cntB-temp_cntB]
+ nA:=(ANG mod 360);
+ if ENV>=parts_emb_start: parD[ENV][cntB-temp_cntB]
else:
- if ENV=hz: if nANG=0:nCC ef nANG<=90:nCW ef nANG<=180:nCC ef nANG<270:nCW else:nCC fi
- ef ENV=vt: if nANG=0:nCW ef nANG<90:nCC ef nANG<=180:nCW ef nANG<=270:nCC else:nCW fi
+ if ENV=hz: if nA=0:60 ef nA<=90:-60 ef nA<=180:60 ef nA<270:-60 else:60 fi
+ ef ENV=vt: if nA=0:-60 ef nA<90:60 ef nA<=180:-60 ef nA<=270:60 else:-60 fi
ef (ENV>=-180)and(ENV<=180): ENV
fi
fi
@@ -1260,7 +1246,7 @@
(posA[NUM]-(.5nA+iif((dxA[NUM]=-1)and(wdA[NUM]>atom_wd),nB-nA,0),.5nA))
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-sub_usr:=sub_emb_start;
+parts_usr:=parts_emb_start;
%-------------------------------------------------------------------------------------------------
lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
for i=3 upto 20: ?[i]:='(|:,(_get_len,_ring_len),<((-180 DIV i)-90)
@@ -1285,7 +1271,7 @@
R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}");
%-------------------------------------------------------------------------------------------------
CHO:='("CHO"); OH:='("OH"); COOH:='("COOH"); CH2:='("C{H_2_}"); CH3:='("C{H_3_}"); CN:='("CN");
-NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH"); SO3:='("S{O_3_}"); NH:='(N,(_substE,H));
+NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH"); SO3:='("S{O_3_}"); NH:='(N,(_groupE,H));
NMe:=N!:='(N,/Me); iPr:=Me!:='(/Me,60); tBu:='(/Me,/Me^60,60);
SO:='(S,//O); SOO :='(S,//O^-35,//O^35);
OMe:=O!:='(O,!); OEt:=O!2:='(O,!x2); OPr:=O!3:='(O,!x3); OiPr:=OMe!:='(O,!,iPr);
@@ -1302,7 +1288,7 @@
%==================================================================================================
init_par(parameter_list);
%--------------------------------------------------------------------------------------------------
-%%%%%%message "count of sub_usr =" & decimal(sub_usr);
+%%%%%%message "count of parts_usr =" & decimal(parts_usr);
%--------------------------------------------------------------------------------------------------
def expand_set=
CH3:='(/H,/H^60,60,H); NH:='(N,/H); NH2:='(N,/H,60,H); NO2:='(N,//O,60~dm,O); OH:='(O,!,H);
@@ -1504,7 +1490,7 @@
for list=TXT:
tbl_atom[tbl_cnt]:=tbl_atom[tbl_cnt]+1;
for j=1 upto tbl_cnt:
- if list=tbl_atom_str[j]: tbl_subst[tbl_cnt][tbl_atom[tbl_cnt]]:=j; fi
+ if list=tbl_atom_str[j]: tbl_group[tbl_cnt][tbl_atom[tbl_cnt]]:=j; fi
endfor
endfor
enddef;
@@ -1576,7 +1562,7 @@
for j=1 upto tbl_cnt:
if strD[numS[i]]=tbl_atom_str[j]:
if tbl_atom[j]=0: sumA[j]:=sumA[j]+1;
- else: for k=1 upto tbl_atom[j]: sumA[tbl_subst[j][k]]:=sumA[tbl_subst[j][k]]+1; endfor fi
+ else: for k=1 upto tbl_atom[j]: sumA[tbl_group[j][k]]:=sumA[tbl_group[j][k]]+1; endfor fi
knownA:=1; fi endfor
if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi
endfor
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