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authorKarl Berry <karl@freefriends.org>2019-10-05 20:49:13 +0000
committerKarl Berry <karl@freefriends.org>2019-10-05 20:49:13 +0000
commit7231d49bcafc5733408aa9592f44bfe5a35c10e2 (patch)
tree4f3b8999fc56cfc633b0de3249d22c4311f6b8a5
parentfd3f07fb7823629298e24465fb201600bf70f608 (diff)
mcf2graph
git-svn-id: svn://tug.org/texlive/trunk@52292 c570f23f-e606-0410-a88d-b1316a301751
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG8
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/README7
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf13
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdfbin282495 -> 282475 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex7
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf53
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdfbin594168 -> 594219 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex24
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdfbin172091 -> 172190 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex5
-rw-r--r--Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf187
11 files changed, 151 insertions, 153 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
index fa35cf4dd94..36a80e4aede 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
@@ -1,6 +1,12 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2019-07-07
+ Changelog of mcf2graph software package by Akira Yamaji 2019-10-05
*******************************************************************************
+[ver. 4.45 / 2019-10-05]
+ -improve function ext()
+ -delete option parameter sw_auxfix
+ sw_auxfix=1 => sw_aux_out=2
+ -update MCF manual,example
+
[ver. 4.44 / 2019-07-07]
-improve to ignore unknown command
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README
index 879a75196ab..d9538548e2b 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/README
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/README
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.44 2019-07-07
+ version : 4.45 2019-10-05
E-mail : mcf2graph@gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -37,8 +37,9 @@
( 4) >mpost -s ahangle=1 FILENAME => output png file
( 5) >mpost -s ahangle=2 FILENAME => output svg file
( 6) >mpost -s ahangle=3 FILENAME => output eps file (.eps)
- ( 7) >mpost -s ahlength=1 FILENAME => output aux file
- ( 8) >mpost -s ahlength=2 FILENAME => output report file
+ ( 7) >mpost -s ahlength=1 FILENAME => output aux file (tag1:var1;tag2:var2;)
+ ( 7) >mpost -s ahlength=2 FILENAME => output aux file (tag1;tag2; var1;var2;)
+ ( 8) >mpost -s ahlength=3 FILENAME => output report file
( 9) >mpost -s ahlength=5 FILENAME => output mol file(V2000)
(10) >mpost -s ahlength=6 FILENAME => output mol file(V3000)
(11) >mpost -s labeloffset=1 FILENAME => use plain.mp 'label','drawarrow'
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
index 7ade70ca727..99101f031f6 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
@@ -1,12 +1,12 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2019.07.07
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2019.10.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.44 or later
+input mcf2graph.mf; %%% it must be version 4.45 or later
%-------------------------------------------------------------------------
fsize:=(33mm,24mm);
max_blength:=4.5mm;
%-------------------------------------------------------------------------
-%%%%sw_aux_out:=1;
+%%%%sw_aux_out:=1; % or 2
%%%%sw_fframe:=1;
%%%%sw_aframe:=1;
%%%%sw_mframe:=1;
@@ -14,7 +14,6 @@ max_blength:=4.5mm;
var3:="cal_FM"; tag3:="cFM";
var4:="cal_MW"; tag4:="cMW";
%%%% outputtemplate:="%3c-%j.png";
-%%%% sw_auxfix:=1;
%%%% var3:="mol_wd"; tag3:="mWD";
%%%% var4:="mol_ht"; tag4:="mHT";
%%%% var5:="cal_MW"; tag5:="cMW";
@@ -22,13 +21,17 @@ var4:="cal_MW"; tag4:="cMW";
%%%% var7:="cal_FM"; tag7:="cFM";
%%%% var8:="inf_USE"; tag8:="USE";
%%%% var9:="inf_EXA"; tag9:="EXA";
-%%%% auxtag_out;
%%%% sw_rep_out:=1;
%%%% sw_mol_out:=1;
%%%% atomfont:="uhvb8r";
%%%% atomfont:="cmtt8";
%%%% atomfont:="cmvtt10";
%%%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
+%---------------------------------------------------------------------------
+%%%% ext(nA:=10mm; pickup pencircle scaled 0.1pt;
+%%%% draw(0,0)--(w,0)--(w,h)--(0,h)--cycle;
+%%%% for i=nA step nA until w: draw(i,0)--(i,h); endfor
+%%%% for i=nA step nA until h: draw(0,i)--(w,i); endfor );
%***************************************************************************
beginfont("EN:Acetamiprid","MW:222.676","FM:C10H11ClN4")
MC(<30,Ph,2:N,1:/Cl,4:\,!,N,/_,!,/_,!!,N,!,CN)
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
index 0d9a7977c9c..6963eb33fa9 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
index 5e26c477d72..41548467ebf 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2019.05.26
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2019.10.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
@@ -38,15 +38,16 @@
\def\@fst@param#1:#2;{#1}\def\@sec@param#1:#2;{#2}%
\def\@stru#1[#2]{\font\@strufont=#1\relax\hbox{\@strufont\char#2}}%
%-------------------------------------------------------------------------------
+\font\labelM=cmtt8 at 6pt%
\def\put@char{%
\unitlength=0.01mm\relax \@tempcnta=3300\relax \@tempcntb=3750\relax%
\begin{picture}(\@tempcntb,\@tempcnta)%
\advance\@tempcnta -300\relax%
\put(20,\@tempcnta){\footnotesize\bf [\the\fontnum] \MOLnameE}%
\advance\@tempcnta -250\relax%
- \put(20,\@tempcnta){\tiny\tt MW:\CALmw { / }FM:\CALfm}%
+ \put(20,\@tempcnta){\labelM MW:\CALmw { / }FM:\CALfm}%
\advance\@tempcnta -220\relax%
- \put(20,\@tempcnta){\tiny\tt MW:\MOLmw(data)}%
+ \put(20,\@tempcnta){\labelM MW:\MOLmw(data)}%
\put( 0,0){\makebox(\@tempcntb,\@tempcnta){\@stru{\MOLfile}[\MOLchar]}}%
\end{picture}%
}
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
index 53e5a5671d7..a64742bb3be 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2019.07.07
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2019.10.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.44 or later
+input mcf2graph.mf; %% it must be version 4.45 or later
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
@@ -1005,7 +1005,10 @@ sw_trimming:=1;
%***************************************************************************
beginfont("EN:Acetamiprid","MW:222.676")
fsize:=(60mm,18mm);
- MC(<30,Ph,2:N,1:/Cl,4:\,!,N,/_,!,/_,!!,N,!,CN)
+ MC(
+ <30,Ph,2:N,1:/Cl,
+ 4:\,!,N,/_,!,/_,!!,N,!,CN
+ )
endfont
%***************************************************************************
beginfont("EN:Fenitrothion","MW:277.231")
@@ -1097,17 +1100,23 @@ endfont;
%***************************************************************************
beginfont("EN:Validamycin")
fsize:=(60mm,20mm);
- MC(<30,?6,{5,6}:/OH,3:/!OH>rl,
- $4:\,O,-60,|,?6,2:O,{3,4,5}:/OH,6:/!OH,
- $1:\,NH,!,|,?6,2=dl,{4,5,6}:/OH,3:/!OH)
+ MC(
+ <30,?6,{5,6}:/OH,3:/!OH>rl,
+ $4:\,O,-60,|,?6,2:O,{3,4,5}:/OH,6:/!OH,
+ $1:\,NH,!,|,?6,2=dl,{4,5,6}:/OH,3:/!OH
+ )
endfont
%***************************************************************************
beginfont("EN:Paclitaxel","CAS:33069-62-4","FM:C47H51NO14","MW:853.91")
- MC(?6,5=dl,3:@,|<,``1,36,45,45,45,45,>|,
- $5:#,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||,
- {4^35,4^-35,6}:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O,
- 1:\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
- 7:\*,O,-45,//O,60,Ph,11:*\,O,-60,//O,60,12:\*^-15,O,60,//O,-60)
+ MC(
+ ?6,5=dl,3:@,|<,``1,36,45,45,45,45,>|,
+ $5:#,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||,
+ {4^35,4^-35,6}:/_,{3^-60,15}:*/OH,8:/*H^-60,
+ 9:*/_^60,10://O,
+ 1:\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
+ 7:\*,O,-45,//O,60,Ph,11:*\,O,-60,//O,60,
+ 12:\*^-15,O,60,//O,-60
+ )
endfont
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
beginfont("EN:Ampicillin","MW:349.405")
@@ -1120,23 +1129,11 @@ endfont
beginfont("EN:Cholesterol","CAS:57-88-5","FM:C27H46O","MW:386.65")
fsize:=(60mm,15mm);
MC(
- <30,?6,{-4,-2}=?6,-4=?5,7=dl,
- 1:*/OH,{4,12}:*/_^60,9:*/H^60,
- 10:/*H^180,11:/*H^-60,17:/*H^-54,
- -1:@,18,/*_,-60,!3,/_,!,
- )
-endfont
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-bye
-?6,{-4,-2}=?6,-4=?5,7=dl,
- 1:*/OH,{4,12}:*/_^60,9:*/H^60,
- 10:/*H^180,11:/*H^-60,17:/*H^-54,
- -1:@,18,/*_,-60,!3,/_,!,
- )
+ <30,?6,{-4,-2}=?6,-4=?5,7=dl,
+ 1:*/OH,{4,12}:*/_^60,9:*/H^60,
+ 10:/*H^180,11:/*H^-60,17:/*H^-54,
+ -1:@,18,/*_,-60,!3,/_,!
+ )
endfont
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
bye
-%%%%%
-bye
-
-bye
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
index b76b2dc02aa..26d32a85475 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
index 71ca0286fd0..272451b4dc6 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2019.07.07
+% Molecular Coding Format manual by Akira Yamaji 2019.10.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\documentclass[a4paper,twoside]{article}
@@ -1367,14 +1367,6 @@ beginfont("NO:4","EN:beta-carotene) > begin font(information)
|,?6,6=dl,{6,2^35,2^-35}:/_) > end MCF
endfont > end font
%------------------------------------------------------------------------
-beginfont("NO:5","EN:Gibberellin A3"); > begin font(information)
- MC(<18,?5,3=?7,5=?6[12], > begin MCF (5)
- 8:@,160`1.3,3:#,13=dl,6=wf,8=wb, >
- 5:@,40~zf`1,O,60,//O^180,14~zb:#, >
- 2:/COOH,7://_,13:*/OH,8:/*OH, >
- 14:*/_,{1^60,4^60}:*/H) > end MCF
-endfont; > end font
-%------------------------------------------------------------------------
bye
\end{verbatim}
%------------------------------------------------------------------------
@@ -1383,12 +1375,14 @@ bye
\subsection{Information auxfile output}
\paragraph{(Insert option parameter setting)}
\begin{verbatim}
- sw_aux_out:=1;
+ sw_aux_out=1 : tag1:var1;tag2:var2
+ sw_aux_out=2 : tag1;tag2 var1;var2
** default : sw_aux_out=0
\end{verbatim}
\paragraph{(Command line)}
\begin{verbatim}
- >mpost -s ahlength=1 FILENAME
+ >mpost -s ahlength=1 FILENAME (sw_aux_out=1)
+ >mpost -s ahlength=2 FILENAME (sw_aux_out=2)
\end{verbatim}
\paragraph{(Sourse)}
\begin{verbatim}
@@ -1396,7 +1390,6 @@ beginfont("EN:Ampicillin")(....)
beginfont("EN:Cholesterol")(....)
beginfont("EN:Limonin")(....)
beginfont("EN:beta-Carotene")(....)
-beginfont("EN:Gibberellin A3")(....)
\end{verbatim}
\paragraph{(Setting)}
\begin{verbatim}
@@ -1407,27 +1400,24 @@ tag4:="cFM"; var4:="calc_formula";
\end{verbatim}
\paragraph{(Output)}
\begin{verbatim}
-(sw_auxfix=0)
+(sw_aux_out=1)
F:mcf_man_soc;C:1;cMW:349.40462;cFM:C16H19N3O4S;EN:Ampicillin
F:mcf_man_soc;C:2;cMW:386.6532;cFM:C27H46O;EN:Cholesterol
F:mcf_exa_soc;C:3;cMW:470.5113;cFM:C26H30O8;EN:Limonin
F:mcf_exa_soc;C:4;cMW:536.8722;cFM:C40H56;EN:beta-Carotene
-F:mcf_exa_soc;C:5;cMW:346.3742;cFM:C19H22O6;EN:Gibberellin A3
-(sw_auxfix=1)
+(sw_aux_out=2)
F;C;cMW;cFM;EN
mcf_man_soc;1;349.40462;C16H19N3O4S;Ampicillin
mcf_man_soc;2;386.6532;C27H46O;Cholesterol
mcf_exa_soc;3;470.5113;C26H30O8;Limonin
mcf_exa_soc;4;536.8722;C40H56;beta-Carotene
-mcf_exa_soc;5;346.3742;C19H22O6;Gibberellin A3
(aux_delimiter:="/";)
F:mcf_man_soc/C:1/cMW:349.40462/cFM:C16H19N3O4S/EN:Ampicillin
F:mcf_man_soc/C:2/cMW:386.6532/cFM:C27H46O/EN:Cholesterol
F:mcf_exa_soc/C:3/cMW:470.5113/cFM:C26H30O8/EN:Limonin
F:mcf_exa_soc/C:4/cMW:536.8722/cFM:C40H56/EN:beta-Carotene
-F:mcf_exa_soc/C:5/cMW:346.3742/cFM:C19H22O6/EN:Gibberellin A3
\end{verbatim}
\paragraph{(Tag)}
\begin{verbatim}
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
index cf946f3f498..0ad6c716f0f 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
index b71e80a2f7b..ac29ba5441d 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2019.07.07
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2019.10.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.44 or later
+%%% mcf2graph.mf it must be version 4.45 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -38,6 +38,7 @@
{{\tt FM(C) :} molecular formula calculated by mcf2graph\\
{{\tt MW(C) :} molecular weight calculated by mcf2graph\\
{{\tt MW(D) :} molecular weight from literature data\vspace{5mm}\\
+%------------------------------------------------------------------------------------
\begin{mplibcode}
fsize:=(80mm,40mm);
beginfont("NO:1","EN:Chlorophyll a","MW:893.49")
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 0906454eb51..8de584bebee 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.44 Copyright (c) 2013-2019 Akira Yamaji
+% mcf2graph ver 4.45 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,
@@ -28,8 +28,9 @@
% Set outputformat to "png" : mpost -s ahangle=1 FILENAME
% Set outputformat to "svg" : mpost -s ahangle=2 FILENAME
% Set outputformat to "eps" (.eps) : mpost -s ahangle=3 FILENAME
-% Set output aux file : mpost -s ahlength=1 FILENAME
-% Set output report : mpost -s ahlength=2 FILENAME
+% Set output aux file (tag1:var1;tag2:var2) : mpost -s ahlength=1 FILENAME
+% Set output aux file (tag1;tag2 var1;var2) : mpost -s ahlength=2 FILENAME
+% Set output report : mpost -s ahlength=3 FILENAME
% Set output MOL(V2000) : mpost -s ahlength=5 FILENAME
% Set output MOL(V3000) : mpost -s ahlength=6 FILENAME
% Set to use plain.mp (label,arrow) : mpost -s labeloffset=1 FILENAME
@@ -46,9 +47,9 @@ pair save_pair[],msize,mposition,fsize,fmargin,save_mposition;
picture mol_stru[],save_picture,temp_picture;
path arrow_path,arrow_head;
%-------------------------------------------------------------------------------------------------
-char_num:=str_cnt:=proc_end:=mangle:=sw_label_emu:=sw_calc:=sw_extall:=0;
-sw_numberA:=sw_numberB:=sw_mframe:=sw_aux_out:=sw_expand:=sw_fframe:=sw_trimming:=0;
-sw_aframe:=sw_rep_out:=sw_mol_out:=sw_subst_off:=sw_single:=sw_auxfix:=sw_arrow:=0;
+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;
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
@@ -76,7 +77,8 @@ if (known green)and(known ahlength):
fi
%--default ahlength=4---------------------------------------------------------------------
if ahlength=1: sw_aux_out:=1; bboxmargin:=0; % output aux file
- elseif ahlength=2: sw_rep_out:=1; bboxmargin:=0; % output report
+ elseif ahlength=2: sw_aux_out:=2; bboxmargin:=0; % output aux file(fixed mode)
+ elseif ahlength=3: sw_rep_out:=1; bboxmargin:=0; % output report
elseif ahlength=5: sw_mol_out:=1; bboxmargin:=0; % output MOL(V2000)
elseif ahlength=6: sw_mol_out:=2; bboxmargin:=0; % output MOL(V3000)
fi
@@ -98,7 +100,6 @@ if (known green)and(known ahlength):
def # = enddef;
vardef totalweight expr a= 0 enddef;
def Cp(expr s) = if known s: if s<>0: withcolor color_list[s] fi fi enddef;
- def ext(text TXT)= sw_extall:=sw_calc:=1; def EXTALL = TXT enddef; enddef;
if atomfont="": atomfont:="draw"; fi % default atom font
if defaultfont="": defaultfont:="draw"; fi % default label font
%-----------------------------------------------------------------------------------------
@@ -113,7 +114,6 @@ else: f_MP:=0;
dotlabeldiam:=3bp;
def Cp(expr s) = enddef;
def color = transform enddef;
- def ext(text TXT)= enddef;
sw_arrow:=0;
atomfont:="draw";
defaultfont:="draw";
@@ -122,11 +122,17 @@ fi
clearit;
%--------------------------------------------------------------------------------------------------
message "---------------------------------------------";
-message "This is mcf2graph ver 4.44 2019.07";
+message "This is mcf2graph ver 4.45 2019.10";
if f_MP=1:
+ if bboxmargin=0: message "output no image file";
+ elseif bboxmargin=1: message "output first font only";
+ fi
+ message "jobname="&jobname;
message "numbersystem="&numbersystem;
if ahlength=1: message "output aux file";
message "out_file_aux="&out_file_aux;
+ message "aux_delimiter="&aux_delimiter;
+ message "aux_delimiter="&aux_delimiter;
elseif ahlength=2: message "output report file";
message "out_file_rep="&out_file_rep;
elseif ahlength=5: message "output MOL file(V2000)";
@@ -134,16 +140,11 @@ if f_MP=1:
elseif ahlength=6: message "output MOL file(V3000)";
message jobname&"-nnn-"&"inf_EN"&".mol";
fi
- if bboxmargin=0:
- message "No image file";
- else:
- if outputformat="png":
- message "outputformat="&outputformat &" / ppp="&decimal(hppp);
- else:
- message "outputformat="&outputformat;
- fi
- message "outputtemplate="&outputtemplate;
- 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
message "---------------------------------------------";
%--------------------------------------------------------------------------------------------------
@@ -151,6 +152,8 @@ let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == =
%--------------------------------------------------------------------------------------------------
primarydef a at b = fat(a,b) enddef;
def fat(expr a,b)= mposition:=b; a enddef;
+def ext(text TXT)= sw_ext_all:=1; def EXT_ALL = TXT enddef; enddef;
+def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef;
%--------------------------------------------------------------------------------------------------
?3:=?20:=Ph:=Ph1:=Ph2:=hz:=0; vt:=1;
ratio_chain_ring:= 0.66; ratio_atom_bond:=0.36;
@@ -180,14 +183,14 @@ sub_int_start:=3000; % 3000 => 4000 for internal sub structure (max 1000)
def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_chg_line,
_dl,_mb,_N,_O,_S,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,
- _tmp_env,_set_colorA,_set_colorB,_postA,_postB,_postC,_postD,_postE,_postF,_postG,_postH,
+ _tmp_env,_set_colorA,_set_colorB,_substA,_substB,_substC,_substD,_substE,_substF,_substG,_substH,
_set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop,
_size_a,_numeric,_jump_at,_connect_at,_set_and,_chg_charge,_nop);
def_com(1)(si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_);
%--------------------------------------------------------------------------------------------------
def parameter_list=
- sw_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,sw_calc,sw_extall,
- sw_aframe,sw_fframe,sw_subst_off,sw_single,sw_trimming,sw_arrow,sw_label_emu,
+ sw_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,sw_calc,sw_single,
+ sw_ext_all,sw_aframe,sw_fframe,sw_subst_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,
@@ -271,7 +274,7 @@ def beginfont(text s)=
enddef;
%==================================================================================================
def endfont=
- if (f_MP=1)and(sw_extall=1): ext_font(EXTALL); fi
+ if sw_ext_all=1: ext_font(EXT_ALL); fi
if sw_trimming>=1:
nA:=nC:=4095; nB:=nD:=-4095;
for i=1 upto cntM:
@@ -308,27 +311,23 @@ def endfont=
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def set_def_MC=
- save /,//,/*,*/,**,*/*,~,~~,^,^^,`,'`,<,>,>>,:>,&,:,=,\,\\,*\,\*,*\*,@,$,{,},#,
+ save /,//,/*,*/,**,*/*,~,^,`,<,>,>>,&,:,=,\,\\,*\,\*,*\*,@,$,{,},#,
|,||,|<,>|,|<=,|=,=|,|:,:|,_,d,w,z,inside_def_MC;
inside_def_MC:=1;
_:=Me; d:=db; w:=wf; z:=zf;
tertiarydef a=b == if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef;
tertiarydef a:b == if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef;
- def { == '''( enddef;
+ def { == read_number( enddef;
let } == );
def &primary s == (_set_and,ASCII(s)) enddef;
vardef $primary a == a-4095 enddef;
- def ^^primary n == (_tmp_rot,n) enddef;
def ``primary n == (_chg_len,n) enddef;
- def '`primary n == (_tmp_len,n) enddef;
def <primary n == (_rot_ang,n) enddef;
def >>primary n == (_chg_env,n) enddef;
- def ~~primary n == (_tmp_line,n) enddef;
- def :>primary n == (_tmp_env,n) enddef;
- tertiarydef a^b == if known b:: ^^b,a else:: _nop,a fi enddef;
- tertiarydef a`b == if known b:: '`b,a else:: _nop,a fi enddef;
- tertiarydef a~b == if known b:: ~~b,a else:: _nop,a fi enddef;
- tertiarydef a>b == if known b:: :>b,a else:: _nop,a fi enddef;
+ tertiarydef a^b == if known b:: (_tmp_rot,b),a else:: _nop,a fi enddef;
+ tertiarydef a`b == if known b:: (_tmp_len,b),a else:: _nop,a fi enddef;
+ tertiarydef a~b == if known b:: (_tmp_line,b),a else:: _nop,a fi enddef;
+ tertiarydef a>b == if known b:: (_tmp_env,b),a else:: _nop,a fi enddef;
def # == _connect_at enddef;
def @ == _jump_at enddef;
def \ == @,0 enddef;
@@ -344,17 +343,17 @@ def set_def_MC=
def =| == (_pop,0) enddef;
def | == (_push,2) enddef;
def || == (_pop,2) enddef;
- def /secondary n == if known n:: (_postA,n) else:: _nop fi enddef;
- def //secondary n == if known n:: (_postB,n) else:: _nop fi enddef;
- def */secondary n == if known n:: (_postC,n) else:: _nop fi enddef;
- def /*secondary n == if known n:: (_postD,n) else:: _nop fi enddef;
- def **secondary n == if known n:: (_postF,n) else:: _nop fi enddef;
- def */*secondary n == if known n:: (_postG,n) else:: _nop fi 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;
enddef;
%=================================================================================================
-vardef '(text TXT)= ''(incr sub_usr)(TXT); sub_usr enddef;
+vardef '(text TXT)= read_command(incr sub_usr)(TXT); sub_usr enddef;
%-------------------------------------------------------------------------------------------------
-def ''(expr ADR)(text TXT)=
+def read_command(expr ADR)(text TXT)=
begingroup
save list_cnt;
if unknown inside_def_MC:: set_def_MC fi
@@ -394,7 +393,7 @@ def ''(expr ADR)(text TXT)=
endgroup
enddef;
%-------------------------------------------------------------------------------------------------
-vardef '''(text TXT)=
+vardef read_number(text TXT)=
sub_int:=sub_int+1;
cntD[sub_int]:=0;
for list==TXT::
@@ -475,7 +474,7 @@ vardef change_atom(expr a,b)=
if (b>=H)and(b<=U):: if b==N:: PP(a,_N) elseif b==O:: PP(a,_O) elseif b==S:: PP(a,_S)
else:: PX(a)(_chg_atom,b)
fi
- ef b==NH:: PA(_set_clr,1) PP(a,_N) PX(a)(_postH,H) PA(_set_clr,0)
+ ef b==NH:: PA(_set_clr,1) PP(a,_N) PX(a)(_substH,H) PA(_set_clr,0)
ef b==_jump_at:: PA(_jp_atom,a)
ef b==_connect_at:: PA(_cyc,a)
fi
@@ -743,7 +742,7 @@ def sub_add(expr a,b)=
enddef;
%-------------------------------------------------------------------------------------------------
def sub_add_op(expr a,b)=
- op_cnt[cntP]:=op_cnt[cntP]+1; op_com[cntP][op_cnt[cntP]]:=a; op_par[cntP][op_cnt[cntP]]:=b;
+ op_cnt[cntS]:=op_cnt[cntS]+1; op_com[cntS][op_cnt[cntS]]:=a; op_par[cntS][op_cnt[cntS]]:=b;
enddef;
%-------------------------------------------------------------------------------------------------
def sub_pro(expr a,b)=
@@ -769,7 +768,7 @@ enddef;
%-------------------------------------------------------------------------------------------------
def MC(text TXT)=
begingroup
- save com,par,adrA,adrB,f_bra,envT,envB,lenT,lineT,strAT,stkA,stkB,stkL,stkM,cntP,bondL,temp_len,
+ save com,par,adrA,adrB,f_bra,envT,envB,lenT,lineT,strAT,stkA,stkB,stkL,stkM,cntS,bondL,temp_len,
temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,tempB,tempA,
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,PA,PO,PP,PX,defaultsize,defaultscale;
@@ -788,18 +787,18 @@ def MC(text TXT)=
if (sw_expand=1)or(sw_mol_out>=1): expand_set; fi
sub_usr:=sub_usr_start;
sub_int:=sub_int_start;
- cntA:=cntB:=cntP:=cntC:=0; strD[0]:=""; str_cnt:=2000; crR:=-ratio_chain_ring;
+ cntA:=cntB:=cntS:=cntC:=0; strD[0]:=""; str_cnt:=2000; crR:=-ratio_chain_ring;
%-----------------------------------------------------------------------------------------------
font_wd:=xpart(fsize);
font_ht:=ypart(fsize);
margin_lr:=xpart(fmargin);
margin_tb:=ypart(fmargin);
%===============================================================================================
- ''(0)(TXT,(_term,0));
+ read_command(0)(TXT,(_term,0));
%-----------------------------------------------------------------------------------------------
proc_bond_atom(1);
%-----------------------------------------------------------------------------------------------
- if (cntP>0)and(sw_subst_off=0): post_get(1); fi
+ if (cntS>0)and(sw_subst_off=0): subst_get(1); fi
%-----------------------------------------------------------------------------------------------
char_use_check;
%-scaling---------------------------------------------------------------------------------------
@@ -898,18 +897,18 @@ def MC(text TXT)=
mol_stru[cntM]:=currentpicture;
clearit;
endgroup;
- if ((sw_aux_out=1)or(sw_rep_out=1)or(sw_mol_out>=1)or(sw_calc=1))and(f_MP=1): proc_calc; fi
+ if ((sw_aux_out>=1)or(sw_rep_out=1)or(sw_mol_out>=1)or(sw_calc=1))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);
%-----------------------------------------------------------------------------------------------
enddef;
%-------------------------------------------------------------------------------------------------
-def post_put=
+def subst_put=
begingroup
save nA;
if f_at=1: nA:=getA(adrT); check_adrA(nA); else: nA:=cntA+1; fi
- cntP:=cntP+1; ps_adr[cntP]:=nA; ps_com[cntP]:=par; op_cnt[cntP]:=0;
+ cntS:=cntS+1; ps_adr[cntS]:=nA; ps_com[cntS]:=par; op_cnt[cntS]:=0;
if lineT<>0: PO(_tmp_line,lineT) fi
if rotT<>0: PO(_rot_ang,rotT) fi
if lenT<>crR: PO(_chg_len,lenT) fi
@@ -923,16 +922,16 @@ def post_put=
endgroup
enddef;
%-------------------------------------------------------------------------------------------------
-def post_get(expr n)=
+def subst_get(expr n)=
sub_int:=0;
- nA:=cntP; nB:=cntD[0];
- for i=n upto cntP:
+ nA:=cntS; nB:=cntD[0];
+ for i=n upto cntS:
PA(_jp_atom_abs,ps_adr[i]) PA(_push,1)
for j=1 upto op_cnt[i]: PA(op_com[i][j],op_par[i][j]) endfor
for j=1 upto cntD[ps_com[i]]: PA(comD[ps_com[i]][j],parD[ps_com[i]][j]) endfor
PA(_pop,1) PA(_term,0)
endfor
- proc_bond_atom(nB+1); if cntP>nA: post_get(nA+1); fi
+ proc_bond_atom(nB+1); if cntS>nA: subst_get(nA+1); fi
enddef;
%-------------------------------------------------------------------------------------------------
def draw_frame(expr PS,LX,LY,PN)=
@@ -1013,14 +1012,14 @@ def proc_bond_atom(expr n)=
ef nC=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom;
ef nC=_set_adr: adrT:=par;
ef nC=_set_atom: strAT:=par;
- ef nC=_postA: post_put;
- ef nC=_postB: lineT:=dm; post_put;
- ef nC=_postC: lineT:=wf; post_put;
- ef nC=_postD: lineT:=zf; post_put;
- ef nC=_postE: lineT:=nl; post_put;
- ef nC=_postF: lineT:=0; post_put;
- ef nC=_postG: lineT:=wv; post_put;
- ef nC=_postH: lineT:=nl; lenT:=_size_a; post_put;
+ ef nC=_substA: subst_put;
+ ef nC=_substB: lineT:=dm; subst_put;
+ ef nC=_substC: lineT:=wf; subst_put;
+ ef nC=_substD: lineT:=zf; subst_put;
+ ef nC=_substE: lineT:=nl; subst_put;
+ ef nC=_substF: lineT:=0; subst_put;
+ ef nC=_substG: lineT:=wv; subst_put;
+ ef nC=_substH: lineT:=nl; lenT:=_size_a; subst_put;
ef nC=_jp_bond: termA; tempB:=getB(par); check_adrB(tempB); sB[cntB+1]:=sB[tempB]; f_bra:=1;
ef nC=_jp_atom: termA; tempA:=getA(par); check_adrA(tempA); sB[cntB+1]:=tempA; f_bra:=1;
ef nC=_jp_atom_abs: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
@@ -1106,7 +1105,7 @@ def proc_skeleton=
ef nC=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
ef nC=_rot_ang: angT:=(angT+par) mod 360;
ef nC=_tmp_rot: rotT:=par;
- ef (nC>=_postA)and(nC<=_postH): rotT:=0;
+ ef (nC>=_substA)and(nC<=_substH): rotT:=0;
ef nC=_chg_env: envB:=par;
ef nC=_tmp_env: envT:=par;
ef nC=_set_clr: f_at:=par; if par=0: lineT:=si; lenT:=crR; rotT:=envT:=0; fi
@@ -1347,7 +1346,7 @@ Li[1]:='("{Li^+^}"); Na[1]:='("{Na^+^}"); Cl[-1]:='("{Cl^-^}"); Br[-1]:='("{Br^-
R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}");
%-------------------------------------------------------------------------------------------------
CHO:='("CHO"); OH:='("OH"); COOH:='("COOH"); CH2:='("C{H_2_}"); CH3:='("C{H_3_}"); CN:='("CN");
-NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH"); SO3:='("S{O_3_}"); NH:='(N,(_postE,H));
+NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH"); SO3:='("S{O_3_}"); NH:='(N,(_substE,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);
@@ -1574,25 +1573,25 @@ def STb(expr ATOM)(text TXT)=
enddef;
%==================================================================================================
tbl_cnt:=0;
-STa("C" ,12.0107, 12.0000000); STa("H" , 1.00794, 1.00782503223);
-STa("{Al}",26.9815, 26.98153853); STa("{As}",74.9216, 74.92159457);
-STa("B" ,10.811, 11.00930536); STa("{Br}",79.904, 78.9183376);
-STa("{Ca}",40.078, 39.962590863); STa("{Cl}",35.453, 34.968852);
-STa("{Co}",58.933194, 58.93319429); STa("{Cr}",51.9961, 51.94050623);
-STa("{Cu}",63.546, 62.92959772); STa("D" ,2.012, 2.01410177812);
-STa("F" ,18.9984, 18.99840316273); STa("{Fe}",55.845, 55.93493633);
-STa("{Hg}",200.59, 201.97064340); STa("I" ,126.90447,126.9044719);
-STa("K" ,39.0983, 38.9637064864); STa("{Li}",6.941, 7.0160034366);
-STa("{Mg}",24.305, 23.985041697); STa("{Mn}",54.938044, 54.93804391);
-STa("N" ,14.0067, 14.00307400443); STa("{N^+^}",14.0067, 14.00307400443);
+STa("C" ,12.0107, 12.0000000); STa("H" , 1.00794, 1.00782503223);
+STa("{Al}",26.9815, 26.98153853); STa("{As}",74.9216, 74.92159457);
+STa("B" ,10.811, 11.00930536); STa("{Br}",79.904, 78.9183376);
+STa("{Ca}",40.078, 39.962590863); STa("{Cl}",35.453, 34.968852);
+STa("{Co}",58.933194, 58.93319429); STa("{Cr}",51.9961, 51.94050623);
+STa("{Cu}",63.546, 62.92959772); STa("D" ,2.012, 2.01410177812);
+STa("F" ,18.9984, 18.99840316273); STa("{Fe}",55.845, 55.93493633);
+STa("{Hg}",200.59, 201.97064340); STa("I" ,126.90447,126.9044719);
+STa("K" ,39.0983, 38.9637064864); STa("{Li}",6.941, 7.0160034366);
+STa("{Mg}",24.305, 23.985041697); STa("{Mn}",54.938044, 54.93804391);
+STa("N" ,14.0067, 14.00307400443); STa("{N^+^}",14.0067, 14.00307400443);
STa("{N^-^}",14.0067, 14.00307400443);
-STa("{Na}",22.98977, 22.9897692820); STa("{Ni}",58.693, 57.93534241);
-STa("O" ,15.9994, 15.99491461957); STa("{O^-^}",15.9994, 15.99491461957);
-STa("{O^p^}",15.9994, 15.99491461957); STa("P" ,30.973762, 30.97376199842);
-STa("S" ,32.065, 31.9720711744); STa("{S^p^}",32.065, 31.9720711744);
-STa("{S^m^}",32.065, 31.9720711744);
-STa("{Se}",78.971, 79.9165218); STa("{Si}",28.0855, 27.97692653465);
-STa("{Sn}",118.71, 119.90220163); STa("{Ti}",47.867, 47.94794198);
+STa("{Na}",22.98977, 22.9897692820); STa("{Ni}",58.693, 57.93534241);
+STa("O" ,15.9994, 15.99491461957); STa("{O^-^}",15.9994, 15.99491461957);
+STa("{O^p^}",15.9994, 15.99491461957); STa("P" ,30.973762, 30.97376199842);
+STa("S" ,32.065, 31.9720711744); STa("{S^p^}",32.065, 31.9720711744);
+STa("{S^m^}",32.065, 31.9720711744);
+STa("{Se}",78.971, 79.9165218); STa("{Si}",28.0855, 27.97692653465);
+STa("{Sn}",118.71, 119.90220163); STa("{Ti}",47.867, 47.94794198);
STa("{Zn}",65.409, 63.92914201);
%--------------------------------------------------------------------------------------------------
STb("{H_2_}")("H","H"); STb("OH")("O","H"); STb("O{Na}")("O","{Na}"); STb("CN")("C","N");
@@ -1658,26 +1657,26 @@ def proc_calc=
endfor
cal_MI:=substring (0,10) of decimal(num_MI);
cal_MW:=substring (0,8) of decimal(num_MW);
- if sw_aux_out=1: proc_auxfile_out; fi
+ if sw_aux_out>=1: proc_auxfile_out; fi
if sw_rep_out=1: proc_report_out; fi
if sw_mol_out>=1: proc_mol_out; fi
endgroup
enddef;
%==================================================================================================
-def auxtag_out=
- for i=1 upto aux_max: exitif tag[i]=""; if i=1: printf tag[1] else: &aux_delimiter&tag[i] fi
- endfor
-enddef;
-%==================================================================================================
def proc_auxfile_out=
message "["&decimal(char_num)&"]:"&inf_EN;
out_file_name:=out_file_aux;
- for i=1 upto aux_max: exitif tag[i]="";
- if i=1: printf "" else: &aux_delimiter fi if sw_auxfix=0: &tag[i]&":" fi &
+ if (char_num=1)and(sw_aux_out=2):
+ printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &";"&tag[i] endfor ;
+ fi
+ for i=1 upto aux_max: exitif tag[i]="";
+ if i=1: printf "" else: &aux_delimiter fi
+ if sw_aux_out=1: &tag[i]&":" fi &
if string scantokens(var[i]): scantokens(var[i])
- elseif numeric scantokens(var[i]): decimal(scantokens(var[i])) fi
+ elseif numeric scantokens(var[i]): decimal(scantokens(var[i]))
+ fi
endfor
- if sw_auxfix=0: for i=1 upto inf_num: &aux_delimiter&info[i] endfor; fi
+ if sw_aux_out=1: for i=1 upto inf_num: &aux_delimiter&info[i] endfor; fi
enddef;
%==================================================================================================
vardef round_auto(expr n)=