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authorKarl Berry <karl@freefriends.org>2018-01-03 21:58:43 +0000
committerKarl Berry <karl@freefriends.org>2018-01-03 21:58:43 +0000
commitfbfe7e9dd9a9c34097027af2457cad6cc2d8e255 (patch)
tree06a4405082d48ecbc7c5f62e5fc6fcf4843e2bf1
parent476809c3771e673281ff37bb4cc1e1e1ec8890b0 (diff)
mcf2graph (3jan18)
git-svn-id: svn://tug.org/texlive/trunk@46199 c570f23f-e606-0410-a88d-b1316a301751
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG9
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/README2
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf36
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdfbin236280 -> 236600 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex6
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf19
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdfbin475173 -> 475263 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex48
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdfbin221512 -> 179812 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex150
-rw-r--r--Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf207
11 files changed, 252 insertions, 225 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
index 93cedddccc4..7d6f704d48f 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
@@ -1,6 +1,13 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2017-10-29
+ Changelog of mcf2graph software package by Akira Yamaji 2017-01-03
*******************************************************************************
+[ver. 4.30 / 2018-01-03]
+ -change syntax &n
+ &n => n:&
+ -improve address error detection
+ -improve exand mode
+ -update MCF manual and examples
+
[ver. 4.29 / 2017-10-29]
-miner update mcf2graph.mf
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README
index c16004f04b6..993299f8dd4 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 : 4.29 2017-10-29
+ version : 4.30 2018-01-03
E-mail : mcf2graph@gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
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 650caaed780..55d7823f736 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2017.10.29
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2018.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.29 or later
+input mcf2graph.mf; %%% it must be version 4.30 or later
%-------------------------------------------------------------------------
font_wd:=33mm;
font_ht:=24mm;
@@ -74,7 +74,7 @@ endfont
%***************************************************************************
beginfont("EN:Oxine-Copper","MW:351.852")
MCf(Ph,4:N,5=Ph,-4:\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,
- ||,4:@,&12~vf,23:@,&12~vf)
+ ||,4:@,12~vf:&,23:@,12~vf:&)
endfont
%***************************************************************************
beginfont("EN:Captan","MW:300.578")
@@ -92,7 +92,7 @@ beginfont("EN:Tetraconazole","MW:372.145")
endfont
%***************************************************************************
beginfont("EN:Endosulfan","MW:406.904");
- MCf(<26,?7,7=?6[13],11:@,208~wf`1.45,&8~wb,10=d,{3,5}:O,4:S,4://O,
+ MCf(<26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:&,10=d,{3,5}:O,4:S,4://O,
{8,9,10,11,12^-210,12^-150}:/Cl)
endfont;
%***************************************************************************
@@ -179,7 +179,7 @@ beginfont("EN:Rifampicin","MW:822.94")
|,-8=?6,{2,4}=dl,{1,4}:/OH,
|<,``1,-2:\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60,
*/_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60,
- 60,/*_^30,-53,66,-53~dl,66`1.2,O,>|,&$8,
+ 60,/*_^30,-53,66,-53~dl,66`1.2,O,>|,$8:&,
-4:/*O!,-6:@,-30,O,!,//O,!,$11:\,!!,N,!,|,?6,{1,4}:N,4:/_)
endfont
%***************************************************************************
@@ -212,16 +212,16 @@ endfont
%***************************************************************************
beginfont("EN:Chlorophyll a","MW:893.509")
MCf(<54,|<,``1,?5,{2,5}=dl,4:N,3:\,54~dl,|,?5,{2,4}=dl,5:N,
- -2:\,54~dl,|,?5,2=d,5:N,-2:\~dl,54,|,?5,5=d,5:N,-2:\~dl,&$5,
- -1:@,24,/*COO!^15,72,//O,&$1,>|,
+ -2:\,54~dl,|,?5,2=d,5:N,-2:\~dl,54,|,?5,5=d,5:N,-2:\~dl,$5:&,
+ -1:@,24,/*COO!^15,72,//O,$1:&,>|,
{2,9,15,20~zf}:/_,8:/!,14:\,!!,
- $4:\`1.45,Mg,&17,-1:@,&11~vb,-1:@,&23~vb,
+ $4:\`1.45,Mg,17:&,-1:@,11~vb:&,-1:@,23~vb:&,
$21:@,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_)
endfont
%**************************************************************************
beginfont("EN:Gibberellin A3","MW:346.379");
- MCf(<18,?5,3=?7,5=?6[12],8:@,160`1.3,&3,13=dl,6=wf,8=wb,
- 5:@,40~zf`1,O,50,//O^180,&14~zb,
+ MCf(<18,?5,3=?7,5=?6[12],8:@,160`1.3,3:&,13=dl,6=wf,8=wb,
+ 5:@,40~zf`1,O,50,//O^180,14~zb:&,
2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1^60,4^60}:*/H)
endfont;
%**************************************************************************
@@ -237,8 +237,8 @@ beginfont("EN:Lycorine","MW:287.315")
endfont
%**************************************************************************
beginfont("EN:Tetrodotoxine","MW:319.27")
- MCf(|<,``1,<60,-90,60,-30`1.15,150,60,&$1,$3:@,-135,60,-30`1.15,150,&$4,
- $10:\,O,60`1.33,60,&$3~si_,$8:@,-15~si_,O,&$12,>|,
+ MCf(|<,``1,<60,-90,60,-30`1.15,150,60,$1:&,$3:@,-135,60,-30`1.15,150,$4:&,
+ $10:\,O,60`1.33,60,$3~si_:&,$8:@,-15~si_,O,$12:&,>|,
$9:@,45,-60,OH,1^120://NH,
{5~zf^-15,7,9^-75,12,13~zf}:/OH,{2,6^180}:NH)
endfont
@@ -346,7 +346,7 @@ beginfont("EN:Pyrethrin I","MW:328.452");
endfont;
%***************************************************************************
beginfont("EN:Erythromycin","MW:733.937");
-MCf(<30,|<,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,&1,
+MCf(<30,|<,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,1:&,
14:O,13:/*!,{1,9}://O,{2,10}:*/_,{4,6^-35,8,12^35}:/*_,
{6^35,11,12^-35}:*/OH,
$3:\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!,
@@ -354,14 +354,14 @@ MCf(<30,|<,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,&1,
endfont;
%**************************************************************************
beginfont("EN:Paclitaxel","MW:853.918")
- MCf(?6,5=d,3:@,|<,``1,36,45,45,45,45,>|,&$5,-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O,
+ MCf(?6,5=d,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:Mevastatin","MW:390.52")
- MCf(<30,?6,2=d,4:*/H^60,|,-4=?6,2=d,9:*/_,
+ MCf(<30,?6,2=d,4:*/H^60,|,-4=?6,2=d,$9:*/_,
$10:*\,!,60~wb,|,?6,6:O,-2://O,-4:/*OH,$5:\*,O,60,//O,!,*/_,!2)
endfont
%***************************************************************************
@@ -372,7 +372,7 @@ endfont
%**************************************************************************
beginfont("EN:Morphine","MW:285.343")
MCf(<30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb,
- 7:@,60~wf`0.75,70~si_`1.3,45,N,/_,&9~wb,
+ 7:@,60~wf`0.75,70~si_`1.3,45,N,/_,9~wb:&,
15=d,6:/OH,8^180:*/H,12:/*OH)
endfont
%**************************************************************************
@@ -382,12 +382,12 @@ endfont
%***************************************************************************
beginfont("EN:Quinine","MW:324.424")
MCf(<30,Ph,3=Ph,7:N,6:/O!,
- 10:\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4:*\,!!,2:@,165~zf,60,&5~zb)
+ 10:\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4:*\,!!,2:@,165~zf,60,5~zb:&)
endfont
%***************************************************************************
beginfont("EN:Atoropin","MW:289.375")
MCf(<-30,O,!,//O,!,!,Ph,
- $1:\~zb^-120,|,?7`1.1,6:*\^190`1.25,N,/_,&3~wb,$3:/!OH~wv)
+ $1:\~zb^-120,|,?7`1.1,6:*\^190`1.25,N,/_,3~wb:&,$3:/!OH~wv)
endfont
%***************************************************************************
bye
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
index 6a16607a97d..f91b4bf4315 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 2486b6f94b7..eba84daff8d 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 2017.01.29
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2018.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
@@ -42,7 +42,7 @@
\unitlength=0.01mm\relax \@tempcnta=3300\relax \@tempcntb=3750\relax%
\begin{picture}(\@tempcntb,\@tempcnta)%
\advance\@tempcnta -300\relax%
- \put(20,\@tempcnta){\tiny\bf [\the\fontnum] \MOLnameE}%
+ \put(20,\@tempcnta){\footnotesize\bf [\the\fontnum] \MOLnameE}%
\advance\@tempcnta -250\relax%
\put(20,\@tempcnta){\tiny\tt MW:\CALmw { / }FM:\CALfm}%
\advance\@tempcnta -220\relax%
@@ -74,7 +74,7 @@
Author : Akira Yamaji \quad Date : \today\\
Located at : http://www.ctan.org/pkg/mcf2graph\vspace{3mm}\\
\end{center}
-{\footnotesize ** FM:Molecular formula calculated by mcf2graph \quad
+{\small ** FM:Molecular formula calculated by mcf2graph \quad
** MW:Molecular weight calculated by mcf2graph}\vspace{3mm}\\
\fontnum=1%
\noindent%
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 6e075feb101..dc9e6be63ba 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 2017.10.29
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2018.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.29 or later
+input mcf2graph.mf; %% it must be version 4.30 or later
%------------------------------------------------------------------------
sw_auxout:=0;
sw_mol_frame:=0;
@@ -208,7 +208,7 @@ beginfont("EN:Connect atom")
sw_numberA:=1;
ratio_chain_ring:=1;
%----------------------------------------------------------------------
- MCf(<30,!6,3:\,!,&5~bd)
+ MCf(<30,!6,3:\,!,5~bd:&)
endfont
%***********************************************************************
beginfont("EN:ring")
@@ -1008,7 +1008,7 @@ endfont
%***************************************************************************
beginfont("EN:Endosulfan","MW:406.904");
font_ht:=25mm;
- MCf(<26,?7,7=?6[13],11:@,208~wf`1.45,&8~wb,10=d,{3,5}:O,4:S,4://O,
+ MCf(<26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:&,10=d,{3,5}:O,4:S,4://O,
{8,9,10,11,12^-210,12^-150}:/Cl)
endfont;
%***************************************************************************
@@ -1053,21 +1053,21 @@ endfont
%***********************************************************************
beginfont("EN:Gibberellin A3","CAS:77-06-5","FM:C19H22O6","MW:346.37");
font_ht:=20mm;
- MCf(<18,?5,3=?7,5=?6[12],8:@,160`1.3,&3,13=dl,6=wf,8=wb,
- 5:@,40~zf`1,O,50,//O^180,&14~zb,
+ MCf(<18,?5,3=?7,5=?6[12],8:@,160`1.3,3:&,13=dl,6=wf,8=wb,
+ 5:@,40~zf`1,O,50,//O^180,14~zb:&,
2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1^60,4^60}:*/H)
endfont
%***************************************************************************
beginfont("EN:Quinine","CAS:130-95-0","FM:C20H24N2O2","MW:324.42")
font_ht:=25mm;
MCf(<30,Ph,3=Ph,7:N,6:/O!,
- 10:\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4:*\,!!,2:@,165~zf,60,&5~zb)
+ 10:\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4:*\,!!,2:@,165~zf,60,5~zb:&)
endfont
%***************************************************************************
beginfont("EN:Atoropin","CAS:51-55-8","FM:C17H23NO3","MW:289.37")
font_ht:=25mm;
MCf(<-30,O,!,//O,!,!,Ph,
- $1:@,-120~zb,|,?7,6:*\^190`1.12,N,/_,&3~wb,$3:\~wv,!,OH)
+ $1:@,-120~zb,|,?7,6:*\^190`1.12,N,/_,3~wb:&,$3:\~wv,!,OH)
endfont
%***************************************************************************
beginfont("EN:Rotenone");
@@ -1090,7 +1090,7 @@ endfont
%***************************************************************************
beginfont("EN:Paclitaxel","CAS:33069-62-4","FM:C47H51NO14","MW:853.91")
MCf(?6,5=dl,3:@,|<,``1,36,45,45,45,45,>|,
- &$5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||,
+ $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)
@@ -1114,4 +1114,3 @@ beginfont("EN:Cholesterol","CAS:57-88-5","FM:C27H46O","MW:386.65")
endfont
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
bye
-e
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
index c1d5d34cb01..83fdf3c1590 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 59c0dae4a53..c551c31b267 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 2017.09.15
+% Molecular Coding Format manual by Akira Yamaji 2018.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\documentclass[a4paper,twoside]{article}
@@ -64,15 +64,19 @@
\date{\today}
\maketitle
\begin{center} Located at http://www.ctan.org/pkg/mcf2graph \end{center}
+\begin{center} Suggestion or request mail to: mcf2graph@gmail.com \end{center}
%-----------------------------------------------------------------------------
\thispagestyle{empty}
-\vspace{10mm}
+\vspace{3mm}%
+\begin{center}
{\@strufont%
-\makebox[10mm]{}\char1 \raisebox{10mm}{\char2 }\char3 \raisebox{10mm}{\char4}\\
-\makebox[10mm]{}\char5 \raisebox{10mm}{\char6 }\char7 \raisebox{10mm}{\char8}\\
-\makebox[10mm]{}\char9 \raisebox{10mm}{\char10}\char11\raisebox{10mm}{\char12}\\
-\makebox[10mm]{}\char13\raisebox{10mm}{\char14}\char15\raisebox{10mm}{\char16}\\
-\makebox[10mm]{}\char17\raisebox{10mm}{\char18}\char19\raisebox{10mm}{\char20}\\}
+\char1 \raisebox{10mm}{\char2 }\char3 \raisebox{10mm}{\char4}\\
+\char5 \raisebox{10mm}{\char6 }\char7 \raisebox{10mm}{\char8}\\
+\char9 \raisebox{10mm}{\char10}\char11\raisebox{10mm}{\char12}\\
+\char13\raisebox{10mm}{\char14}\char15\raisebox{10mm}{\char16}\\
+\char17\raisebox{10mm}{\char18}\char19\raisebox{10mm}{\char20}\\
+}%
+\end{center}
%-----------------------------------------------------------------------------
\twocolumn
\thispagestyle{empty}
@@ -95,8 +99,8 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\
\subsection{Make bond}
\subsubsection{Chain}
\begin{verbatim}
- real number plus (+): anticlockwize
- real number minus(-): clockwize
+ real number plus (+): Counterclockwize
+ real number minus(-): Clockwize
<15,-30,45,-45,30,-30,60
\end{verbatim}
@@ -153,16 +157,16 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\
%-----------------------------------------------------------------------------
\subsubsection{Connect atom}
\begin{verbatim}
- &n : Connect to An
+ n:& : Connect to An
- <30,!6,3:\,!,&5~bd
+ <30,!6,3:\,!,5~bd:&
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
\subsubsection{Ring}
\begin{verbatim}
?n : n membered ring(3<=n<=20)
- ?6 : <-120,60,60,60,60,60,&1
+ ?6 : <-120,60,60,60,60,60,1:&
?6
\end{verbatim}
\MCFstructure
@@ -1170,7 +1174,7 @@ drawarrow & drawdblarrow:
%-----------------------------------------------------------------------------
\subsection{Endosulfan}
\begin{verbatim}
- <26,?7,7=?6[13],11:@,208~wf`1.45,&8~wb,
+ <26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:&,
10=d,{3,5}:O,4:S,4://O,
{8,9,10,11,12^-210,12^-150}:/Cl
\end{verbatim}
@@ -1235,9 +1239,9 @@ drawarrow & drawdblarrow:
\subsection{Gibberellin}
\begin{verbatim}
<18,?5,3=?7,5=?6[12],
- 8:@,160`1.3,&3,
+ 8:@,160`1.3,3:&,
13=dl,6=wf,8=wb,
- 5:@,40~zf`1,O,60,//O^180,&14~zb,
+ 5:@,40~zf`1,O,60,//O^180,14~zb:&,
2:/COOH,7://_,13:*/OH,8:/*OH,
14:*/_,{1^60,4^60}:*/H
\end{verbatim}
@@ -1249,7 +1253,7 @@ drawarrow & drawdblarrow:
10:\,*/OH,/H~zf^-60,!,
|,?6,2:N,1:*/H^60,
4:*\,!!,
- 2:@,165~zf,60,&5~zb
+ 2:@,165~zf,60,5~zb:&
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -1257,7 +1261,7 @@ drawarrow & drawdblarrow:
\begin{verbatim}
<-30,O,!,//O,!,!,Ph,
$1:@,-120~zb,
- |,?7,6:*\^190`1.02,N,/_,&3~wb,
+ |,?7,6:*\^190`1.02,N,/_,3~wb:&,
$3:\~wv,!,OH
\end{verbatim}
\MCFstructure
@@ -1289,7 +1293,7 @@ drawarrow & drawdblarrow:
%-----------------------------------------------------------------------------
\subsection{Paclitaxel}
\begin{verbatim}
- ?6,5=d,3:@,|<,``1,36,45,45,45,45,>|,&$5,
+ ?6,5=d,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,
@@ -1349,8 +1353,8 @@ endfont > end font
%------------------------------------------------------------------------
beginfont("NO:5","EN:Gibberellin A3"); > begin font(information)
MCf(<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, >
+ 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
@@ -1585,8 +1589,8 @@ M END
font_wd:=50mm; font_ht:=50mm;
beginfont("NO:4","EN:Gibberellin A3","MW:346.37");
MCf(<18,?5,3=?7,5=?6[12],
- 8:@,160`1.3,&3,13=dl,6=wf,8=wb,
- 5:@,40~zf`1,O,60,//O^180,&14~zb,
+ 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
)
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 c57de96fb5a..3952d0bb94a 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 7249a504c0e..252b8a749da 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 2017.10.29
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2018.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.29 or later
+%%% mcf2graph.mf it must be version 4.30 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -9,16 +9,15 @@
\usepackage{textcomp}%
\mplibcodeinherit{enable}%
\mplibverbatim{enable}%
-\everymplib{if unknown Ph1:
- input mcf2graph.mf;
- sw_auxout:=1;
- sw_label_emu:=1;
- sw_font_frame:=4;
- max_bond_length:=4.5mm;
- defaultfont:="uhvr8r";
- defaultsize:=8bp;
- defaultscale:=0.7;
- fi}%
+\everymplib{if unknown Ph1: input mcf2graph.mf; fi
+ sw_auxout:=1;
+ sw_label_emu:=1;
+ sw_font_frame:=4;
+ max_bond_length:=4.5mm;
+ defaultfont:="uhvr8r";
+ defaultsize:=8bp;
+ defaultscale:=1;
+ }%
%------------------------------------------------------------------------------
\pagestyle{empty}
\topmargin=-20mm
@@ -35,25 +34,26 @@
\end{center}
\noindent%
%------------------------------------------------------------------------------------
-{{\small {\tt FM(C) :} molecular formula calculated by mcf2graph}\\
-{{\small {\tt MW(C) :} molecular weight calculated by mcf2graph}\\
-{{\small {\tt MW(D) :} molecular weight from literature data}\vspace{5mm}\\
+{{\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}
font_wd:=80mm; font_ht:=40mm;
beginfont("NO:1","EN:Chlorophyll a","MW:893.49")
MCd(.9,.9)(0,0.5)(<54,
|<,``1,?5,{2,5}=dl,4:N,3:\,54~dl,|,?5,{2,4}=dl,5:N,
- -2:\,54~dl,|,?5,2=dl,5:N,-2:\~dl,54,|,?5,5=dl,5:N,-2:\~dl,&$5,
- -1:@,24,/*COO!^15,72,//O,&$1,>|,
- 4:\`1.45,Mg,&17,-1:@,&11~vb,-1:@,&23~vb,
+ -2:\,54~dl,|,?5,2=dl,5:N,-2:\~dl,54,|,?5,5=dl,5:N,-2:\~dl,$5:&,
+ -1:@,24,/*COO!^15,72,//O,$1:&,>|,
+ 4:\`1.45,Mg,17:&,-1:@,11~vb:&,-1:@,23~vb:&,
{2,9,15,20~zf}:/_,8:/!,14:\,!!,
21:@,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_,
)
EXT(
label.lrt("("&inf_EN&")",(0,h));
- label.lrt("FM(C): "&cal_FM,(0,h-4mm));
- label.lrt("MW(C): "&cal_MW,(0,h-8mm));
- label.lrt("MW(D): "&inf_MW,(0,h-12mm));
+ defaultscale:=0.8;
+ label.lrt("FM(C): "&cal_FM,(0,h-5mm));
+ label.lrt("MW(C): "&cal_MW,(0,h-9mm));
+ label.lrt("MW(D): "&inf_MW,(0,h-13mm));
)
endfont
\end{mplibcode}
@@ -62,9 +62,9 @@
|<,``1,?5,{2,5}=dl,4:N,3:\,54~dl,
|,?5,{2,4}=dl,5:N,
-2:\,54~dl,|,?5,2=dl,5:N,
--2:\~dl,54,|,?5,5=dl,5:N,-2:\~dl,&$5,
--1:@,24,/*COO!^15,72,//O,&$1,>|,
-4:\`1.45,Mg,&17,-1:@,&11~vb,-1:@,&23~vb,
+-2:\~dl,54,|,?5,5=dl,5:N,-2:\~dl,$5:&,
+-1:@,24,/*COO!^15,72,//O,$1:&,>|,
+4:\`1.45,Mg,17:&,-1:@,11~vb:&,-1:@,23~vb:&,
{2,9,15,20~zf}:/_,8:/!,14:\,!!,
21:@,-6~wf,!2,//O,!,O,!2,!!,
|,!13,{1,5,9,13}:/_,
@@ -83,9 +83,10 @@ beginfont("EN:beta-Carotene","MW:536.888")
)
EXT(
label.lrt("("&inf_EN&")",(0,h));
- label.lrt("FM(C): "&cal_FM,(0,h-4mm));
- label.lrt("MW(C): "&cal_MW,(0,h-8mm));
- label.lrt("MW(D): "&inf_MW,(0,h-12mm));
+ defaultscale:=0.8;
+ label.lrt("FM(C): "&cal_FM,(0,h-5mm));
+ label.lrt("MW(C): "&cal_MW,(0,h-9mm));
+ label.lrt("MW(D): "&inf_MW,(0,h-13mm));
)
endfont
\end{mplibcode}
@@ -103,7 +104,7 @@ endfont
\begin{mplibcode}
font_wd:=80mm; font_ht:=30mm;
beginfont("NO:2","EN:Limonin","MW:470.51")
- MCa(.6,0.5)(<30,
+ MCa(0.7,0.5)(<30,
?6,{-3,-4}=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,
{13,15,17,20}:O,{3,12,21}://O,
{4~wf^60,8~zf^60,18^35,18^-35}:/_,{1^60,5^180,16^60}:/*H,
@@ -111,9 +112,10 @@ endfont
)
EXT(
label.lrt("("&inf_EN&")",(0,h));
- label.lrt("FM(C): "&cal_FM,(0,h-4mm));
- label.lrt("MW(C): "&cal_MW,(0,h-8mm));
- label.lrt("MW(D): "&inf_MW,(0,h-12mm));
+ defaultscale:=0.8;
+ label.lrt("FM(C): "&cal_FM,(0,h-5mm));
+ label.lrt("MW(C): "&cal_MW,(0,h-9mm));
+ label.lrt("MW(D): "&inf_MW,(0,h-13mm));
)
endfont
\end{mplibcode}
@@ -133,23 +135,24 @@ endfont
\begin{mplibcode}
font_wd:=80mm; font_ht:=20mm;
beginfont("NO:4","EN:Gibberellin A3","MW:346.37");
- MCa(.6,0.5)(
- <18,?5,3=?7,5=?6[12],8:@,160`1.3,&3,13=dl,6=wf,8=wb,
- 5:@,40~zf`1,O,60,//O^180,&14~zb,
+ MCa(0.8,0.5)(
+ <18,?5,3=?7,5=?6[12],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)
EXT(
label.lrt("("&inf_EN&")",(0,h));
- label.lrt("FM(C): "&cal_FM,(0,h-4mm));
- label.lrt("MW(C): "&cal_MW,(0,h-8mm));
- label.lrt("MW(D): "&inf_MW,(0,h-12mm));
+ defaultscale:=0.8;
+ label.lrt("FM(C): "&cal_FM,(0,h-5mm));
+ label.lrt("MW(C): "&cal_MW,(0,h-9mm));
+ label.lrt("MW(D): "&inf_MW,(0,h-13mm));
)
endfont;
\end{mplibcode}
\begin{minipage}[b]{85mm}
\begin{verbatim}
-<18,?5,3=?7,5=?6[12],8:@,160`1.3,&3,
+<18,?5,3=?7,5=?6[12],8:@,160`1.3,3:&,
13=dl,6=wf,8=wb,
-5:@,40~zf`1,O,60,//O^180,&14~zb,
+5:@,40~zf`1,O,60,//O^180,14~zb:&,
2:/COOH,7://_,13:*/OH,8:/*OH,
14:*/_,{1^60,4^60}:*/H)
\end{verbatim}
@@ -159,16 +162,17 @@ endfont;
\begin{mplibcode}
font_wd:=80mm; font_ht:=25mm;
beginfont("EN:Morphine","MW:285.343")
- MCf(
+ MCa(0.7,0.5)(
<30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb,
- 7:@,60~wf`0.75,70~si_`1.3,45,N,/_,&9~wb,
+ 7:@,60~wf`0.75,70~si_`1.3,45,N,/_,9~wb:&,
15=d,6:/OH,8^180:*/H,12:/*OH
)
EXT(
label.lrt("("&inf_EN&")",(0,h));
- label.lrt("FM(C): "&cal_FM,(0,h-4mm));
- label.lrt("MW(C): "&cal_MW,(0,h-8mm));
- label.lrt("MW(D): "&inf_MW,(0,h-12mm));
+ defaultscale:=0.8;
+ label.lrt("FM(C): "&cal_FM,(0,h-5mm));
+ label.lrt("MW(C): "&cal_MW,(0,h-9mm));
+ label.lrt("MW(D): "&inf_MW,(0,h-13mm));
)
endfont
\end{mplibcode}
@@ -177,7 +181,7 @@ endfont
<30,Ph,2=?6,-4=?6,(1,12)=?5[2],
-1:O,-1=zb,
7:@,60~wf`0.75,70~si_`1.3,
-45,N,/_,&9~wb,
+45,N,/_,9~wb:&,
15=dl,
6:/OH,8^180:*/H,12:/*OH
\end{verbatim}
@@ -187,8 +191,8 @@ endfont
\begin{mplibcode}
font_wd:=80mm; font_ht:=35mm;
beginfont("NO:5","EN:Erythromycin","MW:733.93");
- MCa(.6,0.5)(
- <30,|<,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,&1,
+ MCa(0.8,0.5)(
+ <30,|<,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,1:&,
14:O,13:/*Et,{1,9}://O,{2,10}:*/_,{4,6^-35,8,12^35}:/*_,
{6^35,11,12^-35}:*/OH,
$3:\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!,
@@ -196,16 +200,17 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93");
)
EXT(
label.lrt("("&inf_EN&")",(0,h));
- label.lrt("FM(C): "&cal_FM,(0,h-4mm));
- label.lrt("MW(C): "&cal_MW,(0,h-8mm));
- label.lrt("MW(D): "&inf_MW,(0,h-12mm));
+ defaultscale:=0.8;
+ label.lrt("FM(C): "&cal_FM,(0,h-5mm));
+ label.lrt("MW(C): "&cal_MW,(0,h-9mm));
+ label.lrt("MW(D): "&inf_MW,(0,h-13mm));
)
endfont;
\end{mplibcode}
\begin{minipage}[b]{85mm}
\begin{verbatim}
<30,|<,``1,<-120,60,60,60,-60,60,
-60,-60,60,60,60,-60,60,60,>|,&1,
+60,-60,60,60,60,-60,60,60,>|,1:&,
14:O,13:/*Et,{1,9}://O,{2,10}:*/_,
{4,6^-35,8,12^35}:/*_,
{6^35,11,12^-35}:*/OH,
@@ -220,26 +225,29 @@ $5:\*^30`1.7,O,!,|,?6`.7,6:O,
\begin{mplibcode}
font_wd:=80mm; font_ht:=35mm;
beginfont("EN:Paclitaxel","MW:853.918")
- MCf(?6,5=d,3:@,|<,``1,36,45,45,45,45,>|,&$5,-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O,
+ MCa(0.8,0.5)(
+ ?6,5=d,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
)
EXT(
label.lrt("("&inf_EN&")",(0,h));
- label.lrt("FM(C): "&cal_FM,(0,h-4mm));
- label.lrt("MW(C): "&cal_MW,(0,h-8mm));
- label.lrt("MW(D): "&inf_MW,(0,h-12mm));
+ defaultscale:=0.8;
+ label.lrt("FM(C): "&cal_FM,(0,h-5mm));
+ label.lrt("MW(C): "&cal_MW,(0,h-9mm));
+ label.lrt("MW(D): "&inf_MW,(0,h-13mm));
)
endfont
\end{mplibcode}
\begin{minipage}[b]{85mm}
\begin{verbatim}
-?6,5=d,3:@,|<,``1,36,45,45,45,45,>|,&$5,
+?6,5=d,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,
+$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)
\end{verbatim}
@@ -250,12 +258,12 @@ $12:\*^-15,O,60,//O,-60)
\begin{mplibcode}
font_wd:=80mm; font_ht:=65mm;
beginfont("NO:6","EN:Vancomycin","MW:1449.25");
- MCa(0.5,0)(
+ MCa(0.9,0)(
<30,
|<,``1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60,
- Ph,-4:/Cl,-3:\,O,!,Ph,-4:\,O,!,Ph,-1^15:/Cl,-3:\,/*OH,*/H^-60,&$1,
- $7:@,&$26,$1:@,120,//O,60,NH,60,/*H,*/COOH^180,-60,
- Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,&$4,>|,
+ Ph,-4:/Cl,-3:\,O,!,Ph,-4:\,O,!,Ph,-1^15:/Cl,-3:\,/*OH,*/H^-60,$1:&,
+ $7:@,$26:&,$1:@,120,//O,60,NH,60,/*H,*/COOH^180,-60,
+ Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,$4:&,>|,
{3^40,6,9,12}://O,{2,5,8,11}:NH,
{1^180,4^180}:*/H,{7^-60,10^60,14^60}:/*H,
$10:*\^-60,60,//O,!,NH2,
@@ -265,9 +273,10 @@ beginfont("NO:6","EN:Vancomycin","MW:1449.25");
)
EXT(
label.lrt("("&inf_EN&")",(0,h));
- label.lrt("FM(C): "&cal_FM,(0,h-4mm));
- label.lrt("MW(C): "&cal_MW,(0,h-8mm));
- label.lrt("MW(D): "&inf_MW,(0,h-12mm));
+ defaultscale:=0.8;
+ label.lrt("FM(C): "&cal_FM,(0,h-5mm));
+ label.lrt("MW(C): "&cal_MW,(0,h-9mm));
+ label.lrt("MW(D): "&inf_MW,(0,h-13mm));
)
endfont;
\end{mplibcode}
@@ -276,10 +285,10 @@ endfont;
<30,|<,``1,!12,{1,3,12}=zf,7=wf,
/H^-60,60,*/OH,60,Ph,-4:/Cl,
-3:\,O,!,Ph,-4:\,O,!,Ph,-1^15:/Cl,
--3:\,/*OH,*/H^-60,&$1,
-$7:@,&$26,$1:@,120,//O,60,NH,60,
+-3:\,/*OH,*/H^-60,$1:&,
+$7:@,$26:&,$1:@,120,//O,60,NH,60,
/*H,*/COOH^180,-60,
-Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,&$4,>|,
+Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,$4:&,>|,
{3^40,6,9,12}://O,{2,5,8,11}:NH,
{1^180,4^180}:*/H,
{7^-60,10^60,14^60}:/*H,
@@ -315,9 +324,10 @@ $23:\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
)
EXT(
label.lrt("("&inf_EN&")",(0,.8h));
- label.lrt("FM(C): "&cal_FM,(0,.8h-4mm));
- label.lrt("MW(C): "&cal_MW,(0,.8h-8mm));
- label.lrt("MW(D): "&inf_MW,(0,.8h-12mm));
+ defaultscale:=0.8;
+ label.lrt("FM(C): "&cal_FM,(0,.8h-5mm));
+ label.lrt("MW(C): "&cal_MW,(0,.8h-9mm));
+ label.lrt("MW(D): "&inf_MW,(0,.8h-13mm));
)
endfont
\end{mplibcode}
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 6c5ceb6e450..3dd99c950c4 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.29 Copyright (c) 2013-2017 Akira Yamaji
+% mcf2graph ver 4.30 Copyright (c) 2013-2018 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,
@@ -31,7 +31,7 @@
% Set to use plain.mp label,arrow : mpost -s ahlength=3 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message " This is mcf2graph ver 4.2 2017.10";
+message " This is mcf2graph ver 4.3 2018.01";
%-------------------------------------------------------------------------------------------------
newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,sub_usr,sub_int,tbl_cnt;
numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[],
@@ -114,10 +114,10 @@ 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,_H,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,
+ _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,_postH,_stack_reset,
_set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop,
- _size_a,_numeric);
+ _size_a,_numeric,_jump_at,_connect_at);
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=
@@ -128,12 +128,13 @@ def parameter_list=
ratio_wedge_bond,ratio_atomgap_atom,ratio_bond_width,font_wd,font_ht,
bond_len,offset_atom,offset_wedge,max_bond_length,offset_zebra_gap,offset_bond_gap,
thickness_font_frame,offset_thickness,numberA_start,numberA_end,numberB_start,numberB_end,
- atomfontsize,defaultsize,defaultscale,labeloffset
+ atomfontsize,defaultsize,defaultscale,labeloffset,
+ Me,Et,Pr,Bu,iPr,tBu,CH3,CF3,CCl3,CBr3,NH,NH2,NO2,OH,CHO,COOH,CN,SH,OMe,OEt,SMe,SEt,
+ !CH3,!NH2,!OH,!CHO,!COOH,!CN,!SH,!NO2
enddef;
%--------------------------------------------------------------------------------------------------
vardef pic_c(expr i,s)= substring(i,i+1) of s enddef;
%--------------------------------------------------------------------------------------------------
-nA:=0; for list=parameter_list: save_para[incr nA]:=list; endfor
def store_par(text t)=
nA:=0; for list=t: if save_para[incr nA]<>list: save_para[nA]:=list; fi endfor enddef;
def restore_par(text t)= nA:=0;
@@ -196,23 +197,22 @@ 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 == change_bond(a)(b) enddef;
- tertiarydef a:b == change_atom(a)(b) enddef;
+ tertiarydef a=b == change_bond(a,b) enddef;
+ tertiarydef a:b == change_atom(a,b) enddef;
def { == '''( enddef; let } == );
vardef $primary a == a-4095 enddef;
- def &primary n ==(_cyc,n) enddef;
- def &$ == & $ enddef;
def ^^primary n == (_tmp_rot,n) enddef; def ~~primary n == (_tmp_line,n) enddef;
def '`primary n == (_tmp_len,n) enddef; def :>primary n == (_tmp_env,n) enddef;
def >>primary n == (_chg_env,n) enddef; def ``primary n == (_chg_len,n) enddef;
def <primary n == (_rot_ang,n) enddef;
tertiarydef a^b == ^^b,a enddef; tertiarydef a`b == '`b,a enddef;
tertiarydef a~b == ~~b,a enddef; tertiarydef a>b == :>b,a enddef;
- def @ == JP_AT enddef; def \ == @,0 enddef;
+ def & == _connect_at enddef;
+ def @ == _jump_at enddef; def \ == @,0 enddef;
def \\ == \~dm enddef; def *\ == \~wf enddef; def \* == \~zf enddef;
def |< == (_push,1) enddef; def >| == (_pop,1) enddef;
def | == |<,>| enddef; def || == (_stack_reset,0) enddef;
@@ -234,9 +234,10 @@ def ''(expr k)(text TXT)=
elseif numeric list::
if list>=sub_emb_start::
for i==1 upto cntD[list]::
- comD[k][incr cntD[k]]:=comD[list][i]; parD[k][cntD[k]]:=parD[list][i];
- endfor
- else:: comD[k][incr cntD[k]]:=_mk_bond; parD[k][cntD[k]]:=list; fi
+ comD[k][incr cntD[k]]:=comD[list][i]; parD[k][cntD[k]]:=parD[list][i];
+ endfor
+ else:: comD[k][incr cntD[k]]:=_mk_bond; parD[k][cntD[k]]:=list;
+ fi
elseif string list:: strD[incr str_cnt]:=list;
comD[k][incr cntD[k]]:=_set_atom; parD[k][cntD[k]]:=str_cnt;
if pic_c(0,list)=="{":: tbl_str_wd[str_cnt]:=1.6; else:: tbl_str_wd[str_cnt]:=1; fi
@@ -259,13 +260,13 @@ vardef '''(text TXT)=
sub_int %------- Retern value -------
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def FR(expr a)(expr b) =
+def FR(expr a,b) =
PA(_jp_bond,a) PA(_rot_ang,180) PA(_get_len,a) PA(_push,0)
PA(_chg_len,_ring_len) for i==1 upto b-2:: PA(_mk_bond,360 DIV b) endfor PA(_pop,0)
if a>=1:: PA(_cyc_eB,0) elseif a>=-999:: PA(_cyc_eB,a-b+2) else:: PA(_cyc_eB,a) fi
enddef;
%-------------------------------------------------------------------------------------------------
-def FFR(expr a)(expr b)(expr c) =
+def FFR(expr a,b,c) =
PA(_jp_bond,xpart(a)) PA(_rot_ang,180) PA(_push,0)
if b==6:: PA(_chg_len,0) for i==1 upto c-1:: PA(_mk_bond,60) endfor
elseif b==5:: if c==2:: PA(_chg_len,1.25) PA(_mk_bond,80)
@@ -274,7 +275,7 @@ def FFR(expr a)(expr b)(expr c) =
PA(_pop,0) if ypart(a)<=0:: PA(_cyc_eB,ypart(a)-c+1) else:: PA(_cyc_eB,ypart(a)) fi
enddef;
%-------------------------------------------------------------------------------------------------
-def FRR(expr a)(expr b)(expr c) =
+def FRR(expr a,b,c) =
PA(_jp_bond,a) PA(_rot_ang,180) PA(_push,0) PA(_chg_len,c DIV 10)
if b==5:: PA(_mk_bond,72-((c-9) MUL 1.5)) PA(_mk_bond,72+(c-9)) PA(_mk_bond,72+(c-9))
elseif b==6:: PA(_mk_bond,60-(c-8)) for i==1 upto 3:: PA(_mk_bond,60+((c-8) DIV 2)) endfor
@@ -285,40 +286,42 @@ def FRR(expr a)(expr b)(expr c) =
PA(_pop,0) if a>=1:: PA(_cyc_eB,0) else:: PA(_cyc_eB,list) fi
enddef;
%==================================================================================================
-vardef change_bond(expr a)(expr e) =
+vardef change_bond(expr a,b) =
sub_int:=sub_int+1;
cntD[sub_int]:=0;
- if known e:: if numeric e::
- if (e>=si)and(e<=bd_):: if e==dl:: PP(a)(_dl) else:: PX(a)(_set_line,e) fi
- elseif (e>=?3)and(e<=?20)::
- if a>=sub_int_start:: for i==1 upto cntD[a]:: FR(parD[a][i])(e-?3+3) endfor
- else:: FR(a)(e-?3+3)
- fi
- elseif e==Ph1:: FR(a)(6) PA(_dl,-2) PA(_dl,-4)
- elseif e==Ph2:: FR(a)(6) PA(_dl,-1) PA(_dl,-3) PA(_dl,-5)
- elseif e==JP_AT:: PA(_jp_bond,a)
- elseif comD[e][1]==_fuse::
- if comD[e][2]<=6:: FFR(a)(parD[e][1])(comD[e][2])
- elseif (comD[e][2]>=11)and(comD[e][2]<=15):: FRR(a)(parD[e][1])(comD[e][2])
+ if known b:: if numeric b::
+ if (b>=si)and(b<=bd_):: if b==dl:: PP(a,_dl) else:: PX(a)(_set_line,b) fi
+ elseif (b>=?3)and(b<=?20)::
+ if a>=sub_int_start:: for i==1 upto cntD[a]:: FR(parD[a][i],b-?3+3) endfor
+ else:: FR(a,b-?3+3)
+ fi
+ elseif b==Ph1:: FR(a,6) PA(_dl,-2) PA(_dl,-4)
+ elseif b==Ph2:: FR(a,6) PA(_dl,-1) PA(_dl,-3) PA(_dl,-5)
+ elseif b==_jump_at:: PA(_jp_bond,a)
+ elseif b==_connect_at:: PA(_cyc_sB,a)
+ elseif comD[b][1]==_fuse::
+ if comD[b][2]<=6:: FFR(a,parD[b][1],comD[b][2])
+ elseif (comD[b][2]>=11)and(comD[b][2]<=15):: FRR(a,parD[b][1],comD[b][2])
fi
fi
- elseif color e:: color_list[incr cntC]:=e; PX(a)(_set_colorB,cntC)
+ elseif color b:: color_list[incr cntC]:=b; PX(a)(_set_colorB,cntC)
fi fi
sub_int %------- Retern value -------
enddef;
%-------------------------------------------------------------------------------------------------
-vardef change_atom(expr a)(expr e)=
+vardef change_atom(expr a,b)=
sub_int:=sub_int+1;
cntD[sub_int]:=0;
- if known e:: if numeric e::
- if (e>=H)and(e<=U):: if e==N:: PP(a)(_N) elseif e==O:: PP(a)(_O) elseif e==S:: PP(a)(_S)
- else:: PX(a)(_chg_atom,e)
+ if known b:: if numeric 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
- elseif e==NH:: PA(_set_clr,1) PP(a)(_N) PX(a)(_postH,H) PA(_set_clr,0)
- elseif e==JP_AT:: PA(_jp_atom,a)
+ elseif b==NH:: PA(_set_clr,1) PP(a,_N) PX(a)(_postH,H) PA(_set_clr,0)
+ elseif b==_jump_at:: PA(_jp_atom,a)
+ elseif b==_connect_at:: PA(_cyc,a)
fi
- elseif pair e:: PA(_set_clr,1) PX(a)(xpart(e),ypart(e)) PA(_set_clr,0)
- elseif color e:: color_list[incr cntC]:=e; PX(a)(_set_colorA,cntC)
+ elseif pair b:: PA(_set_clr,1) PX(a)(xpart(b),ypart(b)) PA(_set_clr,0)
+ elseif color b:: color_list[incr cntC]:=b; PX(a)(_set_colorA,cntC)
fi fi
sub_int %------- Retern value -------
enddef;
@@ -473,18 +476,18 @@ 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;
enddef;
%-------------------------------------------------------------------------------------------------
-def sub_pro(expr c)(expr a)=
- if c>=sub_int_start:: for i==1 upto cntD[c]:: sub_add(a,parD[c][i]) endfor
- else:: sub_add(a,c) fi
+def sub_pro(expr a,b)=
+ if a>=sub_int_start:: for i==1 upto cntD[a]:: sub_add(b,parD[a][i]) endfor else:: sub_add(b,a) fi
enddef;
%-------------------------------------------------------------------------------------------------
def sub_ext(expr c)(expr a,b)=
if c>=sub_int_start::
for i==1 upto cntD[c]::
- if comD[c][i]<>_numeric:: sub_add(comD[c][i],parD[c][i])
- else:: sub_add(_set_adr,parD[c][i]) sub_add(a,b) fi
+ if comD[c][i]==_numeric:: sub_add(_set_adr,parD[c][i]) sub_add(a,b)
+ else:: sub_add(comD[c][i],parD[c][i]) fi
endfor
- else:: sub_add(_set_adr,c) sub_add(a,b) fi
+ else:: sub_add(_set_adr,c) sub_add(a,b)
+ fi
enddef;
%=================================================================================================
def MCa(expr FW,FH)(text s)= MCd(1,1)(FW,FH)(s) enddef;
@@ -494,9 +497,9 @@ def MCf(text s)= MCd(1,1)(0.5,0.5)(s) enddef;
def MCd(expr RW,RH)(expr FW,FH)(text TX)=
begingroup
save com,par,adrA,adrB,f_bra,envT,envB,lenT,lineT,strAT,stkA,stkB,stkL,stkM,cntP,bondL,temp_len,
- temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,tempB,glu,xpos,ypos,
- str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,ps_adr,ps_com,op_com,op_par,op_cnt,crR,
- colorA,colorB,PA,PO,PP,PX;
+ temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,tempB,tempA,
+ glu,xpos,ypos,str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,ps_adr,ps_com,
+ op_com,op_par,op_cnt,crR,colorA,colorB,PA,PO,PP,PX;
%-----------------------------------------------------------------------------------------------
def PA= sub_add enddef;
def PO= sub_add_op enddef;
@@ -564,8 +567,9 @@ def MCd(expr RW,RH)(expr FW,FH)(text TX)=
%-----------------------------------------------------------------------------------------------
enddef;
%-------------------------------------------------------------------------------------------------
-def ps_put(expr n,p)=
- ps_adr[incr cntP]:=n; ps_com[cntP]:=p; op_cnt[cntP]:=0;
+def ps_put=
+ if f_at=1: An:=getA(adrT); check_adrA(An); else: An:=cntA+1; fi
+ ps_adr[incr cntP]:=An; ps_com[cntP]:=par; op_cnt[cntP]:=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
@@ -580,9 +584,7 @@ enddef;
%-------------------------------------------------------------------------------------------------
def ps_get(expr n)=
save sub_int;
- sub_int:=0;
- nA:=cntP;
- nB:=cntD[0];
+ sub_int:=0; nA:=cntP; nB:=cntD[0];
for i=n upto cntP:
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
@@ -654,8 +656,7 @@ def proc_bond_atom(expr n)=
for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor
%-----------------------------------------------------------------------------------------------
for i=n upto cntD[0]:
- com:=comD[0][i];
- par:=parD[0][i];
+ com:=comD[0][i]; par:=parD[0][i];
if com=_push:
if par=1: stkL[adrS]:=bondL; stkA[incr adrS]:=adrA:=cntA; stkB[adrS]:=adrB:=cntB;
elseif par=0: temp_len:=bondL; fi
@@ -664,21 +665,20 @@ def proc_bond_atom(expr n)=
elseif com=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom;
elseif com=_set_adr: adrT:=par;
elseif com=_set_atom: strAT:=par;
- elseif com=_postA: if f_at=1: ps_put(getA(adrT),par); else: ps_put(cntA+1,par); fi
- elseif com=_postB: lineT:=dm; if f_at=1: ps_put(getA(adrT),par); else: ps_put(cntA+1,par); fi
- elseif com=_postC: lineT:=wf; if f_at=1: ps_put(getA(adrT),par); else: ps_put(cntA+1,par); fi
- elseif com=_postD: lineT:=zf; if f_at=1: ps_put(getA(adrT),par); else: ps_put(cntA+1,par); fi
- elseif com=_postE: lineT:=nl; if f_at=1: ps_put(getA(adrT),par); else: ps_put(cntA+1,par); fi
- elseif com=_postF: lineT:=0; if f_at=1: ps_put(getA(adrT),par); else: ps_put(cntA+1,par); fi
- elseif com=_postH: lineT:=nl; lenT:=_size_a; ps_put(getA(adrT),par);
- elseif com=_jp_bond: termA; tempB:=getB(par); sB[cntB+1]:=sB[tempB]; f_bra:=1;
- elseif com=_jp_atom: termA; sB[cntB+1]:=getA(par); f_bra:=1;
+ elseif com=_postA: ps_put;
+ elseif com=_postB: lineT:=dm; ps_put;
+ elseif com=_postC: lineT:=wf; ps_put;
+ elseif com=_postD: lineT:=zf; ps_put;
+ elseif com=_postE: lineT:=nl; ps_put;
+ elseif com=_postF: lineT:=0; ps_put;
+ elseif com=_postH: lineT:=nl; lenT:=_size_a; ps_put;
+ elseif com=_jp_bond: termA; tempB:=getB(par); check_adrB(tempB); sB[cntB+1]:=sB[tempB]; f_bra:=1;
+ elseif com=_jp_atom: termA; tempA:=getA(par); check_adrA(tempA); sB[cntB+1]:=tempA; f_bra:=1;
elseif com=_jp_atom_abs: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
elseif com=_chg_atom: numS[getA(adrT)]:=parD[par][1];
elseif com=_N: numS[getA(par)]:=parD[N][1];
elseif com=_O: numS[getA(par)]:=parD[O][1];
elseif com=_S: numS[getA(par)]:=parD[S][1];
- elseif com=_H: ps_put(getA(par),H);
elseif com=_chg_len: if par=_ring_len: bondL:=ringL;
elseif par=0: if lenT<>crR: bondL:=lenT; else: if bondL<0: bondL:=1; fi fi
else: bondL:=par; fi
@@ -689,7 +689,7 @@ def proc_bond_atom(expr n)=
elseif com=_mb: lineB[getB(-1)]:=par;
elseif (com=_chg_line)or(com=_tmp_line): lineT:=par;
elseif com=_tmp_rot: rotT:=par;
- elseif com=_cyc: f_end:=getA(par); add_atom;
+ elseif com=_cyc: f_end:=getA(par); check_adrA(f_end); add_atom;
elseif com=_cyc_eB: f_end:=eB[getB(par)]; add_atom;
elseif com=_cyc_sB: f_end:=sB[getB(par)]; add_atom;
elseif com=_chg_env: envB:=par;
@@ -716,6 +716,11 @@ def add_atom=
if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi else: f_bra:=0; fi
if f_end=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=f_end; f_end:=0; f_term:=1; fi
enddef;
+%-------------------------------------------------------------------------------------------------
+def check_adrA(expr n)=
+ if (if f_term=0: n>(cntA+1) else: n>cntA fi)or(n<=0): errmessage("adrA=[ "&decimal(n)&" ]"); fi
+enddef;
+def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("adrB=[ "&decimal(n)&" ]"); fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_skeleton=
adrA:=adrB:=cntA:=cntB:=angT:=adrS:=f_end:=f_bra:=rotT:=f_term:=f_at:=0;
@@ -776,19 +781,23 @@ def add_bond(expr m)=
enddef;
%==================================================================================================
vardef getA(expr n)=
- if n>=0: stkA[adrS+1]+n elseif n>=-999: cntA+n+1 else: stkA[adrS]+n+4095 fi enddef;
+ if n>=0: stkA[adrS+1]+n elseif n>=-999: cntA+n+1 else: stkA[adrS]+n+4095 fi
+enddef;
+%--------------------------------------------------------------------------------------------------
vardef getB(expr n)=
if n>=1: stkB[adrS+1]+n elseif n=0: tempB elseif n>=-999: cntB+n+1 else: stkB[adrS]+n+4095 fi
enddef;
+%--------------------------------------------------------------------------------------------------
def termA= if f_term=0: if f_bra=0: numS[incr cntA]:=strAT; strAT:=0;
if f_MP=1: colorA[cntA]:=0; fi else: f_bra:=0; fi f_term:=1; fi enddef;
-def termB=
- if f_term=0: if f_bra=0: ang_br[incr cntA]:=angT; else: f_bra:=0; fi f_term:=1; fi enddef;
+def termB= if f_term=0: if f_bra=0:ang_br[incr cntA]:=angT; else:f_bra:=0; fi f_term:=1; fi enddef;
+%--------------------------------------------------------------------------------------------------
def proc_cyc(expr n)= add_bond(angle(posA[n]-posBs)-angT); enddef;
-def glu_c(expr n)= if numS[n]<>0: nB:=angT mod 180; nC:=.5tbl_str_wd[numS[n]]*atom_wd;
- if (nB<45)or(nB>135):glu:=glu+((sind(nB)*nC)++nC);
- else :glu:=glu+((cosd(nB)*.5atom_wd)++.5atom_wd) fi fi
-enddef;
+%--------------------------------------------------------------------------------------------------
+def glu_c(expr n)= if numS[n]<>0: nB:=angT mod 180; nC:=.5tbl_str_wd[numS[n]]*atom_wd;
+ if (nB<45)or(nB>135):glu:=glu+((sind(nB)*nC)++nC);
+ else :glu:=glu+((cosd(nB)*.5atom_wd)++.5atom_wd) fi fi enddef;
+%--------------------------------------------------------------------------------------------------
vardef proc_env(expr n,m,a,b)= r:=(n mod 360);
if m>=sub_emb_start: parD[m][cntB-temp_cntB] else:
if m=hz:if r=0:a elseif r<=90:b elseif r<=180:a elseif r<270:b else:a fi
@@ -924,16 +933,17 @@ def clipping(expr SA,SB,PA,PB,LEN)=
pB:=nA[PA,PB]--nA[PB,PA]; pC:=pA:=Ls--Le; fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def ring expr n= <((-180 DIV n)-90),(_chg_len,0),
+ for i==2 upto n:: ,(360 DIV n) endfor,(_cyc_sB,1-n) enddef;
+%-------------------------------------------------------------------------------------------------
sub_usr:=sub_emb_start;
%-------------------------------------------------------------------------------------------------
lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
-def ring expr n= <((-180 DIV n)-90),(_chg_len,0),
- for i==2 upto n:: ,(360 DIV n) endfor,(_cyc_sB,1-n) enddef;
for i=3 upto 20: ?[i]:='(|:,ring i,:|); endfor
Ph:=Ph1:='(?6,(_dl,-2),(_dl,-4),(_dl,-6)); Ph2:='(?6,(_dl,-1),(_dl,-3),(_dl,-5));
-!:=!1:='((_mk_bond,_arg_ang)); !!:='(!,(_mb,db)); !!!:='(!,(_mb,tm)); !0:='(<180,180);
+!:=!1:='((_mk_bond,_arg_ang)); !!:='(!,(_mb,db)); !!!:='(!,(_mb,tm)); !0:='(<180,180);
for i=2 upto 20: ![i]:='(|:,(_get_len,0),! for j==2 upto i::,! endfor,:|); endfor
-Me:='(); Et:=!; Pr:=!2; Bu:=!3;
+Me:='(); Et:='(!); Pr:=!x2:='(!,!); Bu:=!x3:='(!,!,!);
for i=4,5,6: for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
%=================================================================================================
@@ -943,34 +953,31 @@ Ag:='("{Ag}");Au:='("{Au}");Sn:='("{Sn}");Cl:='("{Cl}");Br:='("{Br}");Li:='("{Li
Na:='("{Na}");Ca:='("{Ca}");Hg:='("{Hg}");Ni:='("{Ni}");Ti:='("{Ti}");U:='("U");
%-------------------------------------------------------------------------------------------------
R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}");
-JP_AT:='();
%-------------------------------------------------------------------------------------------------
-plus:='("+"); minus:='("-"); HH:='("H{_2_}"); NH:='(N,*/*H); NnoH:='(); SO:='(S,//O);
-SOO :='(S,//O^-35,//O^35); 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_}"); NMe:=N!:='(N,/Me); iPr:=Me!:='(/Me,60); tBu:='(/Me,/Me^60,60);
-OMe:=O!:='(O,!); OEt:=O!2:='(O,!2); OPr:=O!3:='(O,!3); OiPr:=OMe!:='(O,!,iPr);
-SMe:=S!:='(S,!); SEt:=S!2:='(S,!2); SPr:=S!3:='(S,!3); SiPr:=SMe!:='(S,!,iPr);
-COOMe:=COO!:='(//O,!,O,!); COMe:=CO!:='(//O,!); COEt:=CO!2:='(//O,!2);
-OCOMe:=OCO!:='(O,!,//O,!); COOEt:=COO!2:='(//O,!,O,!2);
-COOiPr:=COOMe!:='(//O,!,O,!,iPr); COOPr:=COO!3:='(//O,!,O,!3);
-COOtBu:='(//O,!,O,!,tBu); NMeMe:=NMe!:='(N,/Me,!); NHCOMe:=NHCO!:='(NH,!,//O,!);
-NHiPr:=NHMe!:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHH:='(N,/H,!,H);
-NHMe:=NH!:='(NH,!); NHEt:=NH!2:='(NH,!2); !NH!:='(!,NH,!); !CO!:='(!,//O,!);
-!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !OMe:=!O!:='(!,OMe); !COOH:='(!,COOH);
-!CH3:='(!,"C{H_3_}"); !CN:='(!,CN); !iPr:=!Me!:='(!,iPr); !tBu:='(!,tBu); !Ph:='(!,Ph);
-!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6);
-CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl); CBr2:='(/Br,60,Br); CF3:='(/F,/F^60,60,F);
-CCl3:='(/Cl,/Cl^60,60,Cl);CBr3:='(/Br,/Br^60,60,Br);O_H:='(O,!,H);CO_H:='(//O,!,H);
+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,*/*H);
+NMe:=N!:='(N,/Me); iPr:=Me!:='(/Me,60); tBu:='(/Me,/Me^60,60); SO:='(S,//O);
+SOO :='(S,//O^-35,//O^35);
+OMe:=O!:='(O,!); OEt:=O!2:='(O,!x2); OPr:=O!3:='(O,!x3); OiPr:=OMe!:='(O,!,iPr);
+SMe:=S!:='(S,!); SEt:=S!2:='(S,!x2); SPr:=S!3:='(S,!x3); SiPr:=SMe!:='(S,!,iPr);
+COO:='(//O,!,O); COOMe:=COO!:='(COO,!); COOEt:=COO!2:='(COO,!x2); COOiPr:=COOMe!:='(COO,!,iPr);
+COOPr:=COO!3:='(COO,!x3); COOtBu:='(COO,!,tBu); COMe:=CO!:='(//O,!); COEt:=CO!2:='(//O,!x2);
+OCOMe:=OCO!:='(O,!,//O,!); NMeMe:=NMe!:='(N!,!); NHCOMe:=NHCO!:='(NH,!,//O,!);
+NHiPr:=NHMe!:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHMe:=NH!:='(NH,!); NHEt:=NH!2:='(NH,!x2);
+!NH!:='(!,NH,!); !CO!:='(!,//O,!); !OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !OMe:=!O!:='(!,OMe);
+!COOH:='(!,COOH); !CH3:='(!,CH3); !CN:='(!,CN); !iPr:=!Me!:='(!,iPr); !tBu:='(!,tBu); !Ph:='(!,Ph);
+!CHO:='(!,CHO); !NO2:='(!,NO2);
+!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl);
+CBr2:='(/Br,60,Br); CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl); CBr3:='(/Br,/Br^60,60,Br);
%==================================================================================================
-CO_OH:='(//O,!,O,!,H); C_N:='(!~tm,N); N_HH:='(N,/H,60,H); N_OO:='(N,//O,60~dm,O);
-S_H:='(S,!,H); N_H:='(N,/H); C_HHH:='(/H,/H^60,60,H);
+nA:=0; for list=parameter_list: save_para[incr nA]:=list; endfor
%--------------------------------------------------------------------------------------------------
%%%%%%message "count of sub_usr =" & decimal(sub_usr);
%--------------------------------------------------------------------------------------------------
def expand_set=
- save CH,NH,NO,OH,CHO,COOH,CN,SH;
- CH3:=C_HHH; NH:=N_H; NH2:=N_HH; NO2:=N_OO; OH:=O_H; CHO:=CO_H; COOH:=CO_OH; CN:=C_N; SH:=S_H;
+ CH3:='(/H,/H^60,60,H); NH:='(N,/H); NH2:='(N,/H,60,H); NO2:='(N,//O,60~dm,O); OH:='(O,!,H);
+ CHO:='(//O,!,H); COOH:='(//O,!,O,!,H); CN:='(!~tm,N); SH:='(S,!,H); !CH3:='(!,CH3); !OH:='(!,OH);
+ !NH2:='(!,NH2); !CHO:='(!,CHO); !COOH:='(!,COOH); !CN:='(!,CN); !SH:='(!,SH); !NO2:='(!,NO2);
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def char_size_set(expr a)(expr b)(expr s)=