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authorNorbert Preining <norbert@preining.info>2021-04-05 03:00:44 +0000
committerNorbert Preining <norbert@preining.info>2021-04-05 03:00:44 +0000
commitf0b3901f183621b9000493d3ec263c69ac868156 (patch)
tree307f40bdcc97503979fc6bfa9c14726ffb277abb /graphics/mcf2graph/mcf_mplib_exa.tex
parent6c7f24a5336de85c7db50c5037772288964c607b (diff)
CTAN sync 202104050300
Diffstat (limited to 'graphics/mcf2graph/mcf_mplib_exa.tex')
-rw-r--r--graphics/mcf2graph/mcf_mplib_exa.tex171
1 files changed, 69 insertions, 102 deletions
diff --git a/graphics/mcf2graph/mcf_mplib_exa.tex b/graphics/mcf2graph/mcf_mplib_exa.tex
index 3d31e5f4ed..364d4b12f8 100644
--- a/graphics/mcf2graph/mcf_mplib_exa.tex
+++ b/graphics/mcf2graph/mcf_mplib_exa.tex
@@ -1,7 +1,8 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.03.21
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.04.04
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf must be version 4.61
+% ** mcf2graph.mf must be version 4.62
+% ** use mcf_data_base.mcf
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -37,6 +38,7 @@
\section{MCF example}
\noindent%
%------------------------------------------------------------------------------------
+ use molecular data base file 'mcf\_exa\_data.mcf'\\
{{\tt FM(C) :} molecular formula calculated by mcf2graph\\
{{\tt MW(C) :} molecular weight calculated by mcf2graph\\
{{\tt MW(D) :} molecular weight from literature data
@@ -44,31 +46,21 @@
\subsection{Chlorophyll a}
\noindent%
\begin{verbatim}
-beginfont("NO:1","EN:Chlorophyll a","MW:893.49",
- %-----------------------------------------------------------------------
- ": <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,##,||, ",
- ": {2,9,15,20~zf}:/_,8:/!,14:/!!, ",
- ": @4,\`1.45,Mg,&17,@-1,&11~vb,@-1,&23~vb, ",
- ": @21,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ ")
- %-----------------------------------------------------------------------
- fsize:=(100mm,50mm);
+beginfont("f:mcf_data_base","t:EN","v:Chlorophyll a")
+ fsize:=(100mm,45mm);
if check(mc)=0: MC(scantokens(mc)) fi
+ ext(
+ 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{verbatim}
%------------------------------------------------------------------------------------
\begin{mplibcode}
-beginfont("NO:1","EN:Chlorophyll a","MW:893.49",
- %-----------------------------------------------------------------------
- ": <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,##,||, ",
- ": {2,9,15,20~zf}:/_,8:/!,14:/!!, ",
- ": @4,\`1.45,Mg,&17,@-1,&11~vb,@-1,&23~vb, ",
- ": @21,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ ")
- %-----------------------------------------------------------------------
- fsize:=(100mm,50mm);
+beginfont("f:mcf_data_base","t:EN","v:Chlorophyll a")
+ fsize:=(100mm,45mm);
if check(mc)=0: MC(scantokens(mc)) fi
ext(
defaultscale:=0.8;
@@ -79,28 +71,24 @@ beginfont("NO:1","EN:Chlorophyll a","MW:893.49",
endfont
\end{mplibcode}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-\subsection{Gibberellin A3}
+\subsection{Okadaic acid}
\noindent%
\begin{verbatim}
-beginfont("NO:4","EN:Gibberellin A3","MW:346.37",
- %--------------------------------------------------------
- ": <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:*/_,{1,4}:*/H^60 ")
- %--------------------------------------------------------
- fsize:=(120mm,30mm);
+beginfont("f:mcf_data_base","t:EN","v:Okadaic acid")
+ fsize:=(150mm,35mm);
if check(mc)=0: MC(scantokens(mc)) fi
+ ext(
+ 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{verbatim}
%----------------------------------------------------------------------------
\begin{mplibcode}
-beginfont("NO:4","EN:Gibberellin A3","MW:346.37",
- %--------------------------------------------------------
- ": <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:*/_,{1,4}:*/H^60 ")
- %--------------------------------------------------------
- fsize:=(120mm,30mm);
+beginfont("f:mcf_data_base","t:EN","v:Okadaic acid")
+ fsize:=(150mm,35mm);
if check(mc)=0: MC(scantokens(mc)) fi
ext(
defaultscale:=0.8;
@@ -116,7 +104,7 @@ endfont;
\noindent%
%----------------------------------------------------------------------------
\begin{verbatim}
-beginfont("NO:5","EN:Erythromycin","MW:733.93",
+beginfont("EN:Erythromycin","MW:733.93",
%------------------------------------------------------------------
": <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}:/*_, ",
@@ -124,13 +112,13 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93",
": @$3,\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!, ",
": @$5,\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?! ")
%------------------------------------------------------------------
- fsize:=(120mm,35mm);
+ fsize:=(120mm,30mm);
if check(mc)=0: MC(scantokens(mc)) fi
endfont;
\end{verbatim}
%----------------------------------------------------------------------------
\begin{mplibcode}
-beginfont("NO:5","EN:Erythromycin","MW:733.93",
+beginfont("EN:Erythromycin","MW:733.93",
%------------------------------------------------------------------
": <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}:/*_, ",
@@ -138,7 +126,7 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93",
": @$3,\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!, ",
": @$5,\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?! ")
%------------------------------------------------------------------
- fsize:=(120mm,35mm);
+ fsize:=(120mm,30mm);
if check(mc)=0: MC(scantokens(mc)) fi
ext(
defaultscale:=0.8;
@@ -159,7 +147,7 @@ beginfont("EN:Paclitaxel","MW:853.918",
": @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ",
": @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ")
%---------------------------------------------------------------------
- fsize:=(120mm,35mm);
+ fsize:=(120mm,30mm);
if check(mc)=0: MC(scantokens(mc)) fi
endfont
\end{verbatim}
@@ -172,7 +160,7 @@ beginfont("EN:Paclitaxel","MW:853.918",
": @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ",
": @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ")
%---------------------------------------------------------------------
- fsize:=(120mm,35mm);
+ fsize:=(120mm,30mm);
if check(mc)=0: MC(scantokens(mc)) fi
ext(
defaultscale:=0.8;
@@ -217,30 +205,24 @@ endfont
\noindent%
%----------------------------------------------------------------------------
\begin{verbatim}
-beginfont("NO:6","EN:Vancomycin","MW:1449.25");
-fsize:=(150mm,50mm);
-MC(<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60,
+% extract from molecular data base file 'mcf_data_base.mcf'
+EN:Vancomycin;MW:1449.25
++
+<-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,@$1,60,//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,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H,
@10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!,
@23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
- @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH)
-endfont;
+ @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH
+-------------------------------------------------------------------------------
\end{verbatim}
%----------------------------------------------------------------------------
\begin{mplibcode}
-beginfont("NO:6","EN:Vancomycin","MW:1449.25");
-fsize:=(150mm,45mm);
-MC(<-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,@$1,60,//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,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H,
- @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!,
- @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
- @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH)
+beginfont("f:mcf_data_base","t:EN","v:Vancomycin")
+fsize:=(150mm,40mm);
+ if check(mc)=0: MC(scantokens(mc)) fi
ext(
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,h-4mm));
@@ -254,53 +236,38 @@ endfont;
\noindent%
%--------------------------------------------------------------------------------
\begin{verbatim}
-beginfont("NO:7","EN:Maitotoxin","MW:3425.86")
-fsize:=(170mm,70mm);
-MC(<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6,
- @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6,
- @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6,
- {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99,
- 100,107,113,114,122,123,130,131,140,141,148,149}:O,
- {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH,
- {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60,
- {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60,
- {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60,
- {6,46,50,53,60,67,74}:*/H^-60,
- {9,18,85,93,112,139,143,147}:*/_`1^60,
- {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60,
- @6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_,
- @6,\,O,30,SOO,30,"O{Na}",
- @36,-45~zf,O,30,SOO,30,"O{Na}",
- @150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl)
-endfont
+% extract from molecular data base file 'mcf_data_base.mcf'
+EN:Maitotoxin;MW:3425.86
++
+<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6,
+ @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6,
+ @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6,
+ {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99,
+ 100,107,113,114,122,123,130,131,140,141,148,149}:O,
+ {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH,
+ {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60,
+ {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60,
+ {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60,
+ {6,46,50,53,60,67,74}:*/H^-60,
+ {9,18,85,93,112,139,143,147}:*/_`1^60,
+ {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60,
+ @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_,
+ @6,\,O,30,SOO,30,"O{Na}",
+ @$36,-45~zf,O,30,SOO,30,"O{Na}",
+ @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl
+-------------------------------------------------------------------------------
\end{verbatim}
%--------------------------------------------------------------------------------
\begin{mplibcode}
-fsize:=(170mm,60mm);
-beginfont("NO:7","EN:Maitotoxin","MW:3425.86")
-MC(<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6,
- @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6,
- @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6,
- {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99,
- 100,107,113,114,122,123,130,131,140,141,148,149}:O,
- {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH,
- {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60,
- {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60,
- {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60,
- {6,46,50,53,60,67,74}:*/H^-60,
- {9,18,85,93,112,139,143,147}:*/_`1^60,
- {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60,
- @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_,
- @6,\,O,30,SOO,30,"O{Na}",
- @$36,-45~zf,O,30,SOO,30,"O{Na}",
- @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl
- )
- ext(
- 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));
- )
+beginfont("f:mcf_data_base","t:EN","v:Maitotoxin")
+ fsize:=(170mm,55mm);
+ if check(mc)=0: MC(scantokens(mc)) fi
+ ext(
+ 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}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%