diff options
Diffstat (limited to 'Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex')
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 288 |
1 files changed, 128 insertions, 160 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index 357a853c5a9..e41355ff48b 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -1,16 +1,24 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2021.03.07 +% Molecular Coding Format manual by Akira Yamaji 2021.03.21 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage[pdftex]{graphicx} \usepackage[pdftex]{hyperref} \usepackage{makeidx} \makeindex -%--------------------- +\hypersetup{colorlinks=true,linkcolor=blue} +\makeatletter \usepackage{mcf_setup} +%---------------------------------------------------------------------------- %%%%\pdfpkresolution=1200 -%--------------------- -\hypersetup{colorlinks=true,linkcolor=blue} +%---------------------------------------------------------------------------- +%%%%\edef\fext{pk}% **** for proof print (fast) +\edef\fext{mps}% **** for final print (it takes long time) +%---------------------------------------------------------------------------- +%%%%\edef\fext{png}% +%%%%\edef\fext{svg}% +%%%%\edef\fext{eps}% +%---------------------------------------------------------------------------- \topmargin=-18mm \textheight=254mm \textwidth=168mm @@ -18,7 +26,6 @@ %%%%\oddsidemargin=7mm %%%%\evensidemargin=-7mm \unitlength=1mm% -\makeatletter %---------------------------------------------------------------------------- \newcount \fnum% \newdimen \htman% @@ -33,21 +40,15 @@ %---------------------------------------------------------------------------- \edef\MCFjobname{mcf_man_soc}% %---------------------------------------------------------------------------- -\edef\fext{pk}% -%%\edef\fext{mps}% -%%\edef\fext{png}% -%%\edef\fext{svg}% -%%\edef\fext{eps}% -%---------------------------------------------------------------------------- \font\@strufont=\MCFjobname\relax% %---------------------------------------------------------------------------- \def\MCFgraph{% \ifx\fext\@pk{\@strufont\char\fnum}% \else% \edef\file@name{\MCFjobname-\z@num\fnum.\fext}% -%%%%%%%\includegraphics{\file@name}% \setbox\fbox=\hbox{\@strufont\char\fnum}% \includegraphics[width=\wd\fbox,height=\ht\fbox]{\file@name}% +%%%%%%%\includegraphics{\file@name}% \fi% \global\advance\fnum\@ne\relax% }% @@ -87,6 +88,7 @@ \linethickness{0.08mm}% %---------------------------------------------------------------------------- \newpage +\twocolumn \section{Introduction} Molecular Coding Format(MCF) is new linear notation represent chemical structure diagrams. @@ -194,7 +196,7 @@ $n (0<=n<360): absolute angle \MCFgraph %----------------------------------------------------------------------------- \subsection{Change bond type} -\subsubsection{Double,triple} +\subsubsection{Double,triple,wedge,vector} \index{\textasciitilde}% \index{\textasciitilde\textasciitilde}% \index{"!"!}% @@ -205,6 +207,8 @@ $n (0<=n<360): absolute angle \index{db}% \index{tm}% \begin{verbatim} + +(Double,triple) a~type : ~~type,a dm : double middle dl : double left side @@ -218,59 +222,57 @@ tm : triple \end{verbatim} \MCFgraph \vspace{-3mm}% -\begin{verbatim} - dm dl dr db db tm -\end{verbatim} %----------------------------------------------------------------------------- -\subsubsection{Wedge} +%%\subsubsection{Wedge} \index{wf}% \index{wb}% \index{zf}% \index{zb}% \begin{verbatim} -wf : wedge forward / wb : wedge backward -zf : hashed wedge foward -zb : hashed wedge backward + +(Wedge) +wf: wedge forward +wb: wedge backward +zf: hashed(zebra stripe) wedge foward +zb: hashed(zebra stripe) wedge backward <-30,!~wf,!,!~wb,!,!~zf,!,!~zb \end{verbatim} \MCFgraph \vspace{-3mm}% -\begin{verbatim} - wf wb zf zb -\end{verbatim} %----------------------------------------------------------------------------- -\subsubsection{Vector} +%%\subsubsection{Vector} \index{vf}% \index{vb}% \begin{verbatim} -vf:vector forward / vb:vector backward + +(Vector) +vf:vector forward +vb:vector backward <-30,!~vf,!,!~vb \end{verbatim} \MCFgraph \vspace{-3mm}% -\begin{verbatim} - vf vb -\end{verbatim} %----------------------------------------------------------------------------- -\subsubsection{Dotted,wave} +%%\subsubsection{Dotted,wave} \index{dt}% \index{wv}% \index{bd}% \index{bz}% \begin{verbatim} + +(Dotted,wave) Bn=bond type : change bond type at Bn -dt : dotted / wv : wave -bd : broad / bz : broad dotted +dt : dotted +wv : wave +bd : broad +bz : broad dotted <-30,!7,1=dt,3=wv,5=bd,7=bz \end{verbatim} \MCFgraph \vspace{-3mm}% -\begin{verbatim} - dt wv bd bz -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Change multiple bond type} \index{vf}% @@ -448,7 +450,7 @@ attached bond length \begin{verbatim} \end{verbatim} %----------------------------------------------------------------------------- -\subsubsection{Attached 2 bond} +\subsubsection{Attached 3 bond} \begin{verbatim} (16,4)=?6[3] : fuse 3/6 ring to B16..B4 (16,4)=?5[2] : fuse 2/5 ring to B16..B4 @@ -477,8 +479,6 @@ MC(<-30,?6,{3,10,15}=?6,(21,4)=?6[2]) @4,?5 : add ?5 at A4 <30,!6,@4,?5 - -@An : jump to An \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- @@ -510,13 +510,9 @@ MC(<-30,?6,{3,10,15}=?6,(21,4)=?6[2]) */* : wave ** : direct -<30,!,//O,!2,/*H,!2,*/H,!2,*/*H,!2,**?3,! +<30,!,//O,!2,*/H,!2,/*H,!2,*/*H,!2,**?3,! \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - // /* */ */* ** -\end{verbatim} %----------------------------------------------------------------------------- \index{\textasciicircum}% ^ \index{\textasciitilde}% ~ @@ -664,8 +660,38 @@ MC(<30,?6,{4,6}:/iBuOH) <30,?6,@3,!4,//O,!,O,n_^60,@(6,1),H,p_^15 \end{verbatim} \MCFgraph +%----------------------------------------------------------------------------- +\subsubsection{Change color} +\index{red}% +\index{blue}% +\index{green}% +\begin{verbatim} +(use with metapost only) +beginfont() + MC(<30,Ph,{2,5}:N,3:/NH2,4:/COOH, + %--------------------- + 2:red, % red A2 + 5:blue, % blue A5 + 3=green % green B3 + %--------------------- + ) +endfont +\end{verbatim} +\MCFgraph +%----------------------------------------------------------------------------- +\subsubsection{Change font} +\index{atomfont}% +\begin{verbatim} +(use with metapost only) +beginfont() + %---------------- + atomfont:="cmr8"; + %---------------- + MC(<30,Ph,{2,5}:N,3:/NH2,4:/COOH) +endfont +\end{verbatim} +\MCFgraph %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\newpage \section{Option parameter} %------------------------------------------------------------------------------ \subsection{Angle parameter} @@ -766,10 +792,6 @@ fmargin=(10mm,2mm) default: offset_thickness=0.2pt \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0pt 0.2pt 0.5pt -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Offset of double bond gap} \index{offset\_bond\_gap}% @@ -777,10 +799,6 @@ default: offset_thickness=0.2pt default: offset_bond_gap=0.3pt \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0.0pt 0.3pt 1.0pt -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Offset of atom width} \index{offset\_atom}% @@ -788,10 +806,6 @@ default: offset_bond_gap=0.3pt default: offset_atom=0.8pt \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0.0pt 0.8pt 2.0pt -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Offset of wedge width} \index{offset\_wedge}% @@ -799,10 +813,6 @@ default: offset_atom=0.8pt default: offset_wedge=0.4pt \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0.0pt 0.4pt 1.0pt -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Max bond length} \index{max\_blength}% @@ -810,10 +820,6 @@ default: offset_wedge=0.4pt default: max_blength=10mm \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 6mm 8mm 20mm -\end{verbatim} %----------------------------------------------------------------------------- \subsection{Ratio parameter} %----------------------------------------------------------------------------- @@ -823,10 +829,6 @@ default: max_blength=10mm default: ratio_thickness_bond=0.015 \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0.005 0.015 0.030 -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Char/bond thickness} \index{ratio\_char\_bond}% @@ -834,10 +836,6 @@ default: ratio_thickness_bond=0.015 default: ratio_char_bond=1.5 \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 1.0 1.5 2.0 -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Bond gap/bond length} \index{ratio\_bondgap\_bond}% @@ -845,10 +843,6 @@ default: ratio_char_bond=1.5 default: ratio_bondgap_bond= 0.15 \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0.10 0.15 0.20 -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Atom/bond length} \index{ratio\_atom\_bond}% @@ -856,10 +850,6 @@ default: ratio_bondgap_bond= 0.15 default: ratio_atom_bond= 0.36 \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0.25 0.36 0.46 -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Wedge/bond length} \index{ratio\_wedge\_bond}% @@ -867,10 +857,6 @@ default: ratio_atom_bond= 0.36 default: ratio_wedge_bond=0.12 \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0.10 0.12 0.20 -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Font atom gap/atom length} \index{ratio\_atomgap\_atom}% @@ -878,10 +864,6 @@ default: ratio_wedge_bond=0.12 default: ratio_atomgap_atom= 0.050 \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0.0 0.050 0.12 -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Chain/ring length} \index{ratio\_chain\_ring}% @@ -889,10 +871,6 @@ default: ratio_atomgap_atom= 0.050 default: ratio_chain_ring= 0.66 \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0.4 0.65 1.0 -\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Hash gap/bond length} \index{ratio\_hashgap\_bond}% @@ -900,12 +878,8 @@ default: ratio_chain_ring= 0.66 default: ratio_hashgap_bond=0.12 \end{verbatim} \MCFgraph -\vspace{-3mm}% -\begin{verbatim} - 0.06 0.12 0.20 -\end{verbatim} %----------------------------------------------------------------------------- -\newpage +%%%%\newpage %----------------------------------------------------------------------------- \subsection{Drawing mode} %----------------------------------------------------------------------------- @@ -1021,8 +995,6 @@ MC(<30,COOH,!,COOH) \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- -\newpage -%----------------------------------------------------------------------------- \subsection{Parameter setting} \subsubsection{Local parameter setting} \index{beginfont()}% @@ -1090,14 +1062,15 @@ MCat(c,d)(....) : mposition:=(c,d); MC(....) -c: x axis position d: y axis position +c: x axis position +d: y axis position defaultsize:=5bp; -fsize:=(40mm,40mm); fmargin:=(3mm,3mm); -blength:=0.1; sw_fframe:=1; +fsize:=(60mm,40mm); fmargin:=(3mm,3mm); +blength:=0.07; sw_fframe:=1; mangle:=0; for i=1 step -0.5 until 0: - for j=0 step 0.5 until 1: + for j=0 step 0.33 until 1: MCat(j,i)(Ph,4:N) add(drawarrow((A1+A1up**aw)..A1); label(decimal(mangle), @@ -1110,30 +1083,28 @@ endfor \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- -\subsection{Function check\_mc()} -\index{check\_mc()}% +\subsection{Function check()} +\index{check()}% \begin{verbatim} (immediately compile) beginfont("EN:Pyridine") - MC(Ph,<30,2:N) + MC(<30,Ph,2:N) endfont (check mcf and compile) -beginfont("EN:Pyridine",":<30,Ph,2:N") - if check_mc(mc)=0: MC(scantokens(mc)) fi -endfont +** check(mc) : error count -** error in mcf check_mc(mc)>=1 -beginfont("EN:Pyridine",":<30,Ph,2):N") - if check_mc(mc)=0: MC(scantokens(mc)) fi +beginfont("EN:Pyridine", + ":<30,Ph,}2:N") % ** extra '}' + if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} \MCFgraph\hspace{22mm}\MCFgraph \begin{verbatim} -check_mc(mc)=0 check_mc(mc)>=1 +check(mc)=0 check(mc)>=1 \end{verbatim} %=============================================================================== \newpage @@ -1175,7 +1146,7 @@ check_mc(mc)=0 check_mc(mc)>=1 \index{defaultscale}% \index{labeloffset}% \begin{verbatim} -(Add graphic to molecule) +(Add label to molecule) w: molecular width h: molecular height @@ -1291,7 +1262,7 @@ endfont \index{ratio\_thickness\_char}% \index{defaultscale}% \begin{verbatim} -(Extra graphic to font) +(Extra label to font) w: font width h: font height @@ -1401,7 +1372,7 @@ endfont \section{MCF example} %----------------------------------------------------------------------------- \subsection{Luciferin} -\index{check\_mc()}% +\index{check()}% \begin{verbatim} beginfont("EN:Luciferin","MW:280.33", %------------------------------------- @@ -1409,7 +1380,7 @@ beginfont("EN:Luciferin","MW:280.33", ": {9,14}:N,{7,11}:S,1:/OH,-2:*/COOH ") %------------------------------------- fsize:=(50mm,20mm); - if check_mc(mc)=0: MC(scantokens(mc)) fi + if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} \MCFgraph @@ -1423,7 +1394,7 @@ beginfont("EN:Colchicine","MW:385.41", ": @9,\,NH,!,//O,! ") %------------------------------------- fsize:=(50mm,20mm); - if check_mc(mc)=0: MC(scantokens(mc)) fi + if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} \MCFgraph @@ -1433,7 +1404,7 @@ endfont beginfont("EN:Paclitaxel","MW:853.91", %------------------------------------ ": ?6,5=dl,@3,#1,36,45,45,45,45,##, ", - ": &.$5", ", + ": &5", ", ": -4=?6,-4=?4,-1=wb,-3=wf,-1:O,||, ", ": 4:??,6:/_,{3^-60,15}:*/OH, ", ": 8:/*H^-60,", ", @@ -1445,7 +1416,7 @@ beginfont("EN:Paclitaxel","MW:853.91", ": @12,\*^-15,O,60,//O,-60 ") %------------------------------------ fsize:=(50mm,25mm); - if check_mc(mc)=0: MC(scantokens(mc)) fi + if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} \MCFgraph @@ -1460,7 +1431,7 @@ beginfont("EN:Lycorine","MW:287.31", ": 13:*/OH,14:/*OH ") %-------------------------------------- fsize:=(50mm,20mm); - if check_mc(mc)=0: MC(scantokens(mc)) fi + if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} \MCFgraph @@ -1476,7 +1447,7 @@ beginfont("EN:Gibberellin A3","MW:346.37", ": 14:*/_,{1,4}:*/H^60 ") %---------------------------------------- fsize:=(50mm,18mm); - if check_mc(mc)=0: MC(scantokens(mc)) fi + if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} \MCFgraph @@ -1491,7 +1462,7 @@ beginfont("EN:Quinine","MW:324.42", ": @2,165~zf,60,&5~zb ") %------------------------------- fsize:=(50mm,20mm); - if check_mc(mc)=0: MC(scantokens(mc)) fi + if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} \MCFgraph @@ -1524,7 +1495,7 @@ beginfont("EN:Ampicillin","MW:349.405", > information ": 3^45:/*H,1://O^15,5:/*COOH^-18,6:??, ", > mc2 ": @4,*\^15,NH,!,//O,!,/*NH2,!,Ph ") > mc3 %---------------------------------------- > - if check_mc(mc)=0: MC(scantokens(mc)) fi > mc=mc1&mc2&mc3 + if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1&mc2&mc3 endfont > end font %------------------------------------------------------------------------ beginfont("EN:Cholesterol","MW:386.65", >information @@ -1534,7 +1505,7 @@ 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 - mc4 + if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc4 endfont > end font %------------------------------------------------------------------------ beginfont("EN:Limonin", > information @@ -1546,7 +1517,7 @@ beginfont("EN:Limonin", > information ": {1^60,5^180,16^60}:/*H, ", > mc5 ": @14,\*,|,?5,{1,4}=dl,3:O) ") > mc6 %----------------------------------------- > - if check_mc(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc6 + if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc6 endfont > end font %------------------------------------------------------------------------ beginfont("EN:beta-carotene", > information @@ -1556,7 +1527,7 @@ beginfont("EN:beta-carotene", > information ": {3,7,12,16}:/_, ", > mc3 ": |,?6,6=dl,2:??,6:/_) ") > mc4 %------------------------------------------ > - if check_mc(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc4 + if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc4 endfont > end font %------------------------------------------------------------------------ bye @@ -1657,53 +1628,50 @@ h : font height \paragraph{(Output)} \begin{verbatim} =========================================================================== - No. 1 / Name = Adenine + No. 3 / Name = Cytosine --------------------------------------------------------------------------- - <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH + <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 --------------------------------------------------------------------------- - mc length= 46 / mc low= 1 + row= 1 / length= 37 / commands= 7 + {}=X = 1 / {}:X = 0 / '() = 0 / @ = 0 / & = 0 / < = 1 --------------------------------------------------------------------------- - Warnings = 0 / Command count= 65 - Width * Height = 44.41766 * 44.96748 - Shift width * height = -2.69456 * -12.02556 + Warnings = 0 / Code= 60 + Width * Height = 34.68852 * 47.4036 + Shift width * height = 0 * -14.46167 Bond length = 12.75589 Atom size = 5.38914 - Atom count= 11 Bond count= 12 Ring count= 2 Hide H count= 2 + Atom count= 9 Bond count= 9 Ring count= 1 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 ) 4 - A4 C ( 1.732 , 1 ) 4 + A4 N ( 1.732 , 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 + A6 C ( 0 , 1 ) 3 1 + A7 O ( 2.508 , -0.448 ) 2 + A8 H ( 0.866 , -0.922 ) 1 + A9 NH2 ( 0.866 , 2.371 ) 1 --------------------------------------------------------------------------- < NO. >< bond (sdt)><angle +( +- )><length ( pt )> - B1 1 -> 2 ( 2) 330 ( -30) 1 ( 12.76) + B1 1 -> 2 ( 1) 330 ( -30) 1 ( 12.76) B2 2 -> 3 ( 1) 30 ( 30) 1 ( 12.76) - B3 3 -> 4 ( 2) 90 ( 90) 1 ( 12.76) - 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 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) + B3 3 -> 4 ( 1) 90 ( 90) 1 ( 12.76) + B4 4 -> 5 ( 2) 150 ( 150) 1 ( 12.76) + B5 5 -> 6 ( 1) 210 ( -150) 1 ( 12.76) + B6 6 -> 1 ( 2) 270 ( -90) 1 ( 12.76) + B7 3 -> 7 ( 2) 330 ( -30) 0.66 ( 8.42) + B8 2 -> 8 ( 1) 270 ( -90) 0.36 ( 4.59) + B9 5 -> 9 ( 1) 90 ( 90) 0.66 ( 8.42) --------------------------------------------------------------------------- <atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ] - C ( 12.0107)[ 12] * 5 60.05348[ 60] + C ( 12.0107)[ 12] * 4 48.04279[ 48] 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] + N ( 14.0067)[ 14.00307] * 3 42.0201[ 42.0092] + O ( 15.9994)[ 15.99492] * 1 15.9994[ 15.99492] + Molecular Weight [Mono Isotopic] = 111.1019[ 111.04326] --------------------------------------------------------------------------- - Weight Calc: 135.1266 / Input: 135.13 / weight gap= -0.00336 - Fomula Calc: C5H5N5 / Input: + Weight Calc: 111.1019 / Input: 111.10 / weight gap= 0.00195 + Fomula Calc: C4H5N3O / Input: =========================================================================== \end{verbatim}% \newpage @@ -1791,7 +1759,7 @@ M END ": {1^60,5^180,16^60}:/*H, ", ": @14,\*,|,?5,{1,4}=dl,3:O ") %---------------------------------------- - if check_mc(mc)=0: MC(scantokens(mc)) fi + if check(mc)=0: MC(scantokens(mc)) fi endfont \end{mplibcode}\\ %-------------------------------------------------------------------- @@ -1804,7 +1772,7 @@ M END ": {3,7,12,16}:/_, ", ": |,?6,6=dl,{6,2^35,2^-35}:/_ ") %------------------------------------------ - if check_mc(mc)=0: MC(scantokens(mc)) fi + if check(mc)=0: MC(scantokens(mc)) fi endfont \end{mplibcode}\\ %-------------------------------------------------------------------- @@ -1818,7 +1786,7 @@ M END ": 2:/COOH,7://_,13:*/OH,8:/*OH, ", ": 14:*/_,{1^60,4^60}:*/H ") %------------------------------------ - if check_mc(mc)=0: MC(scantokens(mc)) fi + if check(mc)=0: MC(scantokens(mc)) fi endfont; %-------------------------------------------------------------------- \end{mplibcode}\\ @@ -1834,11 +1802,11 @@ endfont; %-------------------------------------------------------------------- \documentclass[a4paper]{article} \usepackage{graphicx} +\makeatletter% %--------------------- \usepackage{mcf_setup} %--------------------- \pagestyle{empty} -\makeatletter% %-------------------------------------------------------------------- \def\put@char{% \begin{picture}(84,42)% |