diff options
author | Karl Berry <karl@freefriends.org> | 2021-03-01 22:34:29 +0000 |
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committer | Karl Berry <karl@freefriends.org> | 2021-03-01 22:34:29 +0000 |
commit | 7b272d39764ec7dafbce7e98d52d89725716b633 (patch) | |
tree | d74ac17b0fa789fd51c7c5f2398dc829d85e0191 /Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | |
parent | c96f6fdf629a8983f20ac5c696a4281674c476df (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.tex | 144 |
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} %------------------------------------------------------------------------ |