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authorKarl Berry <karl@freefriends.org>2021-03-01 22:34:29 +0000
committerKarl Berry <karl@freefriends.org>2021-03-01 22:34:29 +0000
commit7b272d39764ec7dafbce7e98d52d89725716b633 (patch)
treed74ac17b0fa789fd51c7c5f2398dc829d85e0191 /Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
parentc96f6fdf629a8983f20ac5c696a4281674c476df (diff)
mcf2graph (1mar21)
git-svn-id: svn://tug.org/texlive/trunk@58017 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex')
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex144
1 files changed, 68 insertions, 76 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
index aea619862ad..037b855bf08 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 2021.02.21
+% Molecular Coding Format manual by Akira Yamaji 2021.02.28
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage[pdftex]{graphicx}
@@ -655,12 +655,21 @@ exact mass, molecular formula.
%-----------------------------------------------------------------------------
\subsubsection{Parts inline definition}
\begin{verbatim}
- <30,!, /'(!,/_,!,OH),
- !4,/'(!,/_,!,OH),!3
+ <30,!, /'(!,/_,!,OH),!
<30,!8,{2,6}:/'(!,/_,!,OH)
\end{verbatim}
\MCFgraph
+%-----------------------------------------------------------------------------
+\subsubsection{Move position}
+\index{"@()}%
+\begin{verbatim}
+ @(x,y) : Move to (l*x,l*y) from origin
+ ** l=bond length of ring
+
+ <30,?6,@3,!4,//O,!,O,n_^60,@(6,1),H,p_^15
+\end{verbatim}
+\MCFgraph
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\newpage
\section{Option parameter}
@@ -1019,27 +1028,6 @@ MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2)
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\subsubsection{Remove indent}
-\index{sw\_indent\_off}%
-\begin{verbatim}
- ** default sw_indent_off=0
- beginfont(": Ph ",
- ": ,{1,4}:N ",
- ": ,{2,3}:/_ ")
- endfont
-
- mc1=" Ph"
- mc2=" ,{1,4}:N"
- mc3=" ,{2,3}:/_"
-
- sw_indent_off=1
- mc1="Ph"
- mc2=",{1,4}:N"
- mc3=",{2,3}:/_"
-
- mc="Ph,{1,4}:N,{2,3}:/_" ** 0 or 1
-\end{verbatim}
-%-----------------------------------------------------------------------------
\newpage
%-----------------------------------------------------------------------------
\subsection{Parameter setting}
@@ -1236,32 +1224,33 @@ MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2)
a /* b : point b of a
beginfont("EN:add() 1")
- fsize:=(75mm,45mm);
+ fsize:=(70mm,40mm);
sw_aframe:=sw_mframe:=1;
- max_blength:=12mm;
- msize:=(.91,.85);
- MCat(.5,.8)(<30,?6,{2,5}:O)
- %-------------------------------------
+ max_blength:=10mm;
+ msize:=(.91,.9);
+ MCat(.5,.85)(<30,?6,{2,5}:O)
add(
defaultscale:=.8;
labeloffset:=.3aw;
dotlabel.lft("p0",p0);
dotlabel.rt( "p0+(w,h)",p0+(w,h));
dotlabel.ulft("A1",A1);
- drawarrow A1..A1+(l,0)<<A1ang;
+ drawarrow A1..A1+__*l<<A1ang;
dotlabel.lrt( "B3s",B3s);
dotlabel.rt("B3m",B3m);
- drawarrow B3m..B3m+(l,0)<<(B3ang+90);
+ drawarrow B3m..B3m+__*l<<(B3ang+90);
dotlabel.ulft("A6",A6);
drawarrow A1{A1down}..A6;
dotlabel.urt( "B3e",B3e);
- label.rt("An="&decimal(An)&" / "&
- "Bn="&decimal(Bn),p0+(-w,-1.5em));
- label.rt("aw="&decimal(aw),p0+(w,-1.5em));
- label.rt("em="&decimal(em),p0+(0,-1.5em));
- label.rt("w="&decimal(w),p0+(-w,-3em));
- label.rt("h="&decimal(h),p0+(0,-3em));
- label.rt("l="&decimal(l),p0+(w,-3em));
+ label.rt( "An="&decimal(An)&
+ " Bn="&decimal(Bn)&
+ " aw="&decimal(aw)&
+ " em="&decimal(em),
+ p0+(-9em,-1.5em));
+ label.rt( "w="&decimal(w)&
+ " h="&decimal(h)&
+ " l="&decimal(l),
+ p0+(-9em,-3em));
)
endfont
\end{verbatim}
@@ -1552,7 +1541,7 @@ beginfont("EN:Cholesterol","MW:386.65", >information
": {4,12}:*/_^60, ", > mc3
": @-1,18,/*_,-60,!3,?! ") > mc4
%---------------------------------------- >
- if check_mc(mc)=0: MC(scantokens(mc)) fi > mc=mc1&mc2&mc3
+ if check_mc(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc4
endfont > end font
%------------------------------------------------------------------------
beginfont("EN:Limonin", > information
@@ -1674,28 +1663,32 @@ h : font height
\end{verbatim}
\paragraph{(Output)}
\begin{verbatim}
-------------------------------------------------------------------
- Molecular name = Nicotine
- Warnings = 0 / Command count= 44
- Width * Height = 49.57332 * 41.37605
- Shift width * height = 0 * -9.07253
+===========================================================================
+ No. 1 / Name = Adenine
+---------------------------------------------------------------------------
+ <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH
+---------------------------------------------------------------------------
+ mc length= 46 / mc low= 1
+---------------------------------------------------------------------------
+ Warnings = 0 / Command count= 65
+ Width * Height = 44.41766 * 44.96748
+ Shift width * height = -2.69456 * -12.02556
Bond length = 12.75589 Atom size = 5.38914
- Atom count= 12 Bond count= 13 Ring count= 2 Hide H count= 14
-------------------------------------------------------------------
+ Atom count= 11 Bond count= 12 Ring count= 2 Hide H count= 2
+---------------------------------------------------------------------------
< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>
A1 C ( 0 , 0 ) 3 1
A2 N ( 0.866 , -0.5 ) 3
- A3 C ( 1.732 , 0 ) 3 1
+ A3 C ( 1.732 , 0 ) 4
A4 C ( 1.732 , 1 ) 4
- A5 C ( 0.866 , 1.5 ) 3 1
- A6 C ( 0 , 1 ) 3 1
- A7 C ( 2.304 , 1.33 ) 3 1
- A8 N ( 3.217 , 0.923 ) 3
- A9 C ( 3.886 , 1.666 ) 2 2
- A10 C ( 3.386 , 2.532 ) 2 2
- A11 C ( 2.408 , 2.325 ) 2 2
- A12 C ( 3.399 , 0.067 ) 1 3
-------------------------------------------------------------------
+ A5 C ( 0.866 , 1.5 ) 4
+ A6 N ( 0 , 1 ) 3
+ A7 N ( 2.683 , -0.309 ) 3
+ A8 C ( 3.271 , 0.5 ) 3 1
+ A9 N ( 2.683 , 1.309 ) 3
+ A10 NH2 ( 0.866 , 2.371 ) 1
+ A11 H ( 2.683 , -0.732 ) 1
+---------------------------------------------------------------------------
< NO. >< bond (sdt)><angle +( +- )><length ( pt )>
B1 1 -> 2 ( 2) 330 ( -30) 1 ( 12.76)
B2 2 -> 3 ( 1) 30 ( 30) 1 ( 12.76)
@@ -1703,23 +1696,22 @@ h : font height
B4 4 -> 5 ( 1) 150 ( 150) 1 ( 12.76)
B5 5 -> 6 ( 2) 210 ( -150) 1 ( 12.76)
B6 6 -> 1 ( 1) 270 ( -90) 1 ( 12.76)
- B7 4 -> 7 ( 1) 30 ( 30) 0.66 ( 8.42)
- B8 7 -> 8 ( 1) 336 ( -24) 1 ( 12.76)
- B9 8 -> 9 ( 1) 48 ( 48) 1 ( 12.76)
- B10 9 -> 10 ( 1) 120 ( 120) 1 ( 12.76)
- B11 10 -> 11 ( 1) 192 ( -168) 1 ( 12.76)
- B12 11 -> 7 ( 1) 264 ( -96) 1 ( 12.76)
- B13 8 -> 12 ( 1) 282 ( -78) 0.66 ( 8.42)
-------------------------------------------------------------------
+ B7 3 -> 7 ( 1) 342 ( -18) 1 ( 12.76)
+ B8 7 -> 8 ( 1) 54 ( 54) 1 ( 12.76)
+ B9 8 -> 9 ( 2) 126 ( 126) 1 ( 12.76)
+ B10 9 -> 4 ( 1) 198 ( -162) 0.66 ( 8.42)
+ B11 5 -> 10 ( 1) 90 ( 90) 0.66 ( 8.42)
+ B12 7 -> 11 ( 1) 270 ( -90) 0.36 ( 4.59)
+---------------------------------------------------------------------------
<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]
- C ( 12.0107)[ 12] * 10 120.10696[ 120]
- H ( 1.00793)[ 1.00783] * 14 14.11108[ 14.10959]
- N ( 14.0067)[ 14.00307] * 2 28.0134[ 28.00613]
- Molecular Weight [Mono Isotopic] = 162.2314[ 162.11572]
-------------------------------------------------------------------
- Weight Calc: 162.2314 / Input: 162.23 / weight gap= 0.00145
- Fomula Calc: C10H14N2 / Input:
-==================================================================
+ C ( 12.0107)[ 12] * 5 60.05348[ 60]
+ H ( 1.00793)[ 1.00783] * 5 5.03967[ 5.03914]
+ N ( 14.0067)[ 14.00307] * 5 70.0335[ 70.01534]
+ Molecular Weight [Mono Isotopic] = 135.1266[ 135.05447]
+---------------------------------------------------------------------------
+ Weight Calc: 135.1266 / Input: 135.13 / weight gap= -0.00336
+ Fomula Calc: C5H5N5 / Input:
+===========================================================================
\end{verbatim}%
\newpage
%------------------------------------------------------------------------
@@ -1867,15 +1859,15 @@ endfont;
%--------------------------------------------------------------------
\begin{document}
\unitlength=1mm%
-\INFO{F:mcf_man_soc,C:141,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}%
-\INFO{F:mcf_man_soc,C:142,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}%
+\INFO{F:mcf_man_soc,C:142,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}%
+\INFO{F:mcf_man_soc,C:143,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}%
\end{document}
%--------------------------------------------------------------------
\end{verbatim}%
%############################################################################
%------------------------------------------------------------------------
-\INFO{F:mcf_man_soc,C:141,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}%
-\INFO{F:mcf_man_soc,C:142,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}%
+\INFO{F:mcf_man_soc,C:142,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}%
+\INFO{F:mcf_man_soc,C:143,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}%
%------------------------------------------------------------------------
\texttt{\printindex}
%------------------------------------------------------------------------