diff options
Diffstat (limited to 'Master/texmf-dist/doc/metapost')
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 10 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/README | 2 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf | 65 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf | bin | 527360 -> 534937 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex | 12 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf | 43 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf | bin | 597299 -> 634517 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 167 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf | bin | 201986 -> 201163 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex | 4 |
10 files changed, 204 insertions, 99 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index 919160a9ce1..21f32d1af19 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,14 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2021-01-03 + Changelog of mcf2graph software package by Akira Yamaji 2021-01-31 ******************************************************************************* +[ver. 4.56 / 2021-01-31] + -fix bug in molecular weight calculation + -fix bug in report output + -fix bug in MOL file output + -improve parts definition + -improve global ext() setting + -update MCF manual,example + [ver. 4.55 / 2021-01-03] -fix bug in molecular weight calculation -fix bug in charged atom calculation diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index f44677ee943..741ccc8dcae 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 : 4.55 2021-01-03 + version : 4.56 2021-01-31 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 f91483eb728..bb1984b27ad 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf @@ -1,8 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.01.03 +% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.01.31 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %%% it must be version 4.55 or later -message "mcf_exa_soc 2021.01.03"; +input mcf2graph.mf; %%% it must be version 4.56 or later +message "* mcf_exa_soc 2021.01.31"; message ""; %------------------------------------------------------------------------- fsize:=(35mm,24mm); @@ -32,21 +32,22 @@ tag1:="F"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; %%%%sw_calc:=1; %%%%ext(defaultfont:="uhvr8r"; defaultscale:=.3; %%%% label.lrt(decimal(char_num)&":"&inf_EN&" MW="&cal_MW -%%%% if inf_MW<>"-": &"("& decimal(num_MW-scantokens(inf_MW))&")" -%%%% else: &"(-)" fi ,(-2bp,1.5bp));) -%*********************************************************************** +%%%% if (inf_MW<>"-")and(cen_MW<40): +%%%% &"("& decimal(num_MW-scantokens(inf_MW))&")" +%%%% else: &"(-)" fi ,(-2bp,1.5bp));) +%*************************************************************************** beginfont("EN:Adenine","MW:135.13") MC(<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH) endfont -%*********************************************************************** +%*************************************************************************** beginfont("EN:Guanine","MW:151.13") MC(<30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2) endfont -%*********************************************************************** +%*************************************************************************** beginfont("EN:Cytosine","MW:111.10") MC(<30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2) endfont -%*********************************************************************** +%*************************************************************************** beginfont("EN:Thymine","MW:126.11") MC(<30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_) endfont @@ -148,9 +149,8 @@ beginfont("EN:Hexaphenylbenzene","MW:534.6876") endfont %*************************************************************************** beginfont("EN:Kekulene","MW:600.7") - MC(<30,?6,{2,-3,-2,-3,-2,-3,-2,-3,-2,-3}=?6,|=1,4:\,-1:#,-3:\,5:#,=|, - {2,15,55}=dr, - {6,8,10,13,18,20,23,27,29,31,33,37,39,41,43,47,49,51,53,57,60}=dl) + MC(<30,Ph,{3,-2,-3,-2,-3,-2,-3,-2,-3,-2}=?6,(-3,6)=?6[3],-4@#6, + {8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl) endfont %*************************************************************************** beginfont("EN:18-Crown-6","MW:264.32") @@ -158,6 +158,21 @@ beginfont("EN:18-Crown-6","MW:264.32") O,-60,60,60,O,-60,60,60,O,-60,60,1:#) endfont %*************************************************************************** +beginfont("EN:Porphyrin","MW:310.4") +MC(<9,|=1,?5,3:\,54,?5,-2:\,54,?5,-2:\,54,?5,-2:\,5:#,=|, + {1,4,6,8,10,14,16,18,21,23,27}=dl,{4,17}:N,{11,23}:NH) +endfont +%*************************************************************************** +beginfont("EN:Sulflower","MW:448.69") + MC(<67.5,?8,{1,3,5,7}=?5,11:@,30`1.15,12:#,14:@,30`1.15,15:#, + 17:@,30`1.15,18:#,20:@,30`1.15,9:#,{9,12,13,16,17,20,21,24}=dl, + {10,13,16,19,21,22,23,24}:S) +endfont +%*************************************************************************** +beginfont("EN:Arsphenamine x5","MW:915.2") + MC(<18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH)) +endfont +%*************************************************************************** beginfont("EN:Melamine","MW:126.12") MC(<30,Ph,{2,4,6}:N,{1,3,5}:/NH2) endfont @@ -178,10 +193,6 @@ beginfont("EN:Vat blue 1","MW:262.27") MC(<30,Ph,3=?5,8:\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O) endfont %*************************************************************************** -beginfont("EN:Mordant red 11","MW:240.22") - MC(<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-2}:/OH) -endfont -%*************************************************************************** beginfont("EN:Atrazine","MW:215.7") MC(<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!?!) endfont @@ -200,10 +211,6 @@ MC(<30,?6`1.3,3=?6,6=dl,9=?3,-1:O, {1,2,5,6,12^-210,12^-150}:/Cl) endfont %*************************************************************************** -beginfont("EN:Bromacil","MW:261.119") -MC(<30,?6,6=dl,3:N,1:/Br,{2,4}://O,5:NH,6:/_,3:\,/_,!2) -endfont -%*************************************************************************** beginfont("EN:Acrinathrin","MW:541.45") MC(<-30,?3,2^-35:*/_,2^35:/*Me, 1:\,!~dl,!,//O,!,O,!,/CF3,!,CF3,3:\,//O,!,O,!,/CN,!,Ph,-4:\,O,-60,Ph) @@ -226,10 +233,6 @@ beginfont("EN:Clomazone","MW:239.7") MC(<30,Ph,2:/Cl,3:\,!,|,?5,1:N,2:O,-2^-35:/_,-2^35:/_,-1://O) endfont %*************************************************************************** -beginfont("EN:Ethofenprox","MW:376.5") -MC(<30,Ph,5:\,O,!,Ph,10:\,O,!3,??,!,Ph,-3:/O!2) -endfont -%*************************************************************************** beginfont("EN:Halfenprox","MW:477.4") MC(<30,Ph,6:\,O,!,/F^35,/F^-35,!,Br,3:\,!,??,!,O,!,!,Ph,-2:\,O,60,Ph) endfont @@ -383,7 +386,7 @@ beginfont("EN:Uniconazole-P","MW:291.779") endfont %*************************************************************************** beginfont("EN:Oxadiargyl","MW:341.19") - MC(<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),4:\,|,?5,2=dl,{1,2}:N,4:O,5://O,-3:/??!) + MC(<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),4:\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!) endfont %*************************************************************************** beginfont("EN:Oxaziclomefone","MW:376.277") @@ -664,12 +667,10 @@ beginfont("EN:Luciferin","MW:280.33") endfont %*************************************************************************** beginfont("EN:Chlorophyll a","MW:893.509") -MC(<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}:/_) +MC(<-36,|=1,?5,3:\,54,?5,-2:\,54,?5,-2:\,54,?5,-2:\,5:#,6:@,22,70,8:#,=|, + {4,6,8,10,14,16,18,21,23,27}=dl,4:\`1.48~vf,Mg,17:#~vb,11@#27,27@#23, + {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*COO!,26://O, + 2:*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_) endfont %************************************************************************** beginfont("EN:Quercetin","MW:302.24") @@ -745,7 +746,7 @@ beginfont("EN:Pyrethrin I","MW:328.452"); endfont; %*********************************************************************** beginfont("EN:Oseltamivir","MW:312.40") - MC(<30,?6,3=dl,6:*/NH2,1:\*,NH,!,//O,!,2:*\,!,/!,!2,4:\,//O,!,O,!2) + MC(<30,?6,3=dl,6:*/NH2,1:\*,NH,!,//O,!,2:*\,O,!,/!,!2,4:\,//O,!,O,!2) endfont %************************************************************************** beginfont("EN:Paclitaxel","MW:853.918") diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf Binary files differindex b0dbe23357c..467d9c47b6f 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex index c09fbd17f2c..1bac0a43d54 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex @@ -8,7 +8,7 @@ %%%%\pdfpkresolution=1200 %--------------------- \pagestyle{empty} -\topmargin=-20mm +\topmargin=-24mm \oddsidemargin=-12mm \textwidth=190mm \textheight=280mm @@ -35,12 +35,12 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{document} \begin{center} - {\Huge\sf Molecular Coding Format examples}\vspace{5mm}\\ - Author : Akira Yamaji \quad Date : \today\\ - Located at : http://www.ctan.org/pkg/mcf2graph\vspace{3mm}\\ + {\Huge\sf Molecular Coding Format examples} \vspace{5mm} \\ + Author : Akira Yamaji \quad Date : \today \\ + Located at : http://www.ctan.org/pkg/mcf2graph \vspace{3mm} \\ \end{center} {\small ** FM:Molecular formula calculated by mcf2graph \quad - ** MW:Molecular weight calculated by mcf2graph}\vspace{3mm}\\ + ** MW:Molecular weight calculated by mcf2graph} \vspace{3mm} \\ %------------------------------------------------------------------------ \noindent% \openin\@auxf=\jobname-info.aux% @@ -49,7 +49,7 @@ \read\@auxf to \@info% \ifeof\@auxf\CONT@false\else\@sfor\@info{\tag@var\@list}% %------------------------------------------------------------ - \begin{picture}(3750,3300)% + \begin{picture}(3750,3350)% \put(20,3000){\footnotesize\bf \the\f@num:\EN}% \put(20,2750){\labelM MW:\mw { / }FM:\fm}% \put(20,2530){\labelM MW:\MW(data)}% 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 aca042c93dc..84b9fc6bee6 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf @@ -1,8 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.01.03 +% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.01.31 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %% it must be version 4.55 or later -message "mcf_man_soc 2021.01.03"; message ""; +input mcf2graph.mf; %% it must be version 4.56 or later +message "mcf_man_soc 2021.01.31"; message ""; %------------------------------------------------------------------------ sw_mframe:=0; sw_expand:=0; @@ -301,9 +301,11 @@ endfont %*********************************************************************** beginfont("EN:over line") sw_trimming:=1; - fsize:=(60mm,20mm); + fsize:=(75mm,20mm); ratio_chain_ring:=1; - MC(<30,!8,!,60,90`8,{2~si_,4~wf_,6~wb_,8~bd_}:/_`2) + MC(<30,!18,!,60,90`17, + {2~si_,4~wf_,6~wb_,8~zf_,10~zb_, + 12~bd_,14~dl_,16~dr_,18~dm_}:/_`2) endfont %*********************************************************************** beginfont("EN:change bond length1") @@ -1160,16 +1162,39 @@ beginfont("EN:Quinine","MW:324.42") ) endfont %*************************************************************************** +sw_calc:=1; +ext(defaultfont:="uhvr8r"; defaultscale:=.75; + label.urt("NO = "&decimal(char_num),(0.1w,0.60h)); + label.urt("EN = "&inf_EN ,(0.1w,0.56h)); + label.urt("MW = "&inf_MW ,(0.1w,0.52h)); + label.urt("mw = "&cal_MW ,(0.1w,0.48h)); + label.urt("fm = "&cal_FM ,(0.1w,0.44h)); + label.urt("w = "&decimal(w) ,(0.1w,0.40h)); + label.urt("h = "&decimal(h) ,(0.1w,0.36h)); + label.urt("n = "&decimal(n) ,(0.1w,0.32h)); + label.urt("ratio_thickness_bond = "&decimal(ratio_thickness_bond), + (0.1w,0.28h)); + label.urt("ratio_atom_bond = "&decimal(ratio_atom_bond), + (0.1w,0.24h)); + label.urt("ratio_bondgap_bond = "&decimal(ratio_bondgap_bond), + (0.1w,0.20h)); + label.urt("ratio_chain_ring = "&decimal(ratio_chain_ring), + (0.1w,0.16h)); + label.urt("sw_fframe = "&decimal(sw_fframe),(0.1w,0.12h)); + label.urt("sw_aframe = "&decimal(sw_aframe),(0.1w,0.08h)); + label.urt("sw_trimming = "&decimal(sw_trimming),(0.1w,0.04h)); +) +%*************************************************************************** beginfont("EN:Ampicillin","MW:349.405") - fsize:=(60mm,15mm); - MC(<45,?4,-3=?5,2:N,7:S, + fsize:=(60mm,90mm); + MCat(0.5,1)(<45,?4,-3=?5,2:N,7:S, {3^45,4^-45}:/*H,1://O^15,5:/*COOH^-18,6:??, 4:*\^75,NH,!,//O,!,/*NH2,!,Ph) endfont %*************************************************************************** beginfont("EN:Cholesterol","CAS:57-88-5","FM:C27H46O","MW:386.65") - fsize:=(60mm,15mm); - MC( + fsize:=(60mm,90mm); + MCat(0.5,1)( <30,?6,{-4,-2}=?6,-4=?5,7=dl, 1:*/OH,{4,12}:*/_^60,9:*/H^60, 10:/*H^180,11:/*H^-60,17:/*H^-54, diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf Binary files differindex 848ca9fe42b..fa14700a110 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index 2573d33c6d3..f8678eb7167 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -1,18 +1,14 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2021.01.03 +% Molecular Coding Format manual by Akira Yamaji 2021.01.31 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} -%%%%\documentclass[a4paper,twoside]{article} -%%%%\usepackage{graphicx} \usepackage[pdftex]{graphicx} -%%%%\usepackage{epstopdf} -%%%%\usepackage[dvipdfmx]{graphicx} \usepackage[pdftex]{hyperref} \usepackage{makeidx} \makeindex -%%%%\usepackage[dvipdfmx]{hyperref} %--------------------- \usepackage{mcf_setup} +%%%%\pdfpkresolution=1200 %--------------------- \hypersetup{colorlinks=true,linkcolor=blue} \topmargin=-18mm @@ -56,9 +52,9 @@ }% %--------------------------------------------------------------------------- \def\put@char{% - \begin{picture}(75,28)% - \put(0,23){\bf [\NO]\EN}% - \put(5,18){\small\tt FM:\fm{ }MW:\mw}% + \begin{picture}(75,110)% + \put(0,100){\bf [\NO]\EN}% + \put(5,95){\small\tt FM:\fm{ }MW:\mw}% \put(5,0){\font\@strufont=\File\relax% \hbox{\@strufont\char\Char}}% \end{picture}% @@ -174,6 +170,7 @@ exact mass, molecular formula. %----------------------------------------------------------------------------- \subsubsection{Connect atom} \index{\#}% +\index{"@\#}% \begin{verbatim} n:# : Connect to An n1@#n2 : n1:@,n2:# @@ -208,6 +205,7 @@ exact mass, molecular formula. \index{"!"!"!}% \index{dm}% \index{dl}% +\index{dr}% \index{db}% \index{tm}% \begin{verbatim} @@ -291,15 +289,26 @@ exact mass, molecular formula. \index{si\_}% \index{wf\_}% \index{wb\_}% +\index{zf\_}% +\index{zb\_}% \index{bd\_}% +\index{dl\_}% +\index{dr\_}% +\index{dm\_}% \begin{verbatim} si_ : single over line wf_ : wedge forward over line wb_ : wedge backward over line + zf_ : wedge dotted forward over line + zb_ : wedge dotted backward over line bd_ : broad over line + dl_ : duble left over line + dr_ : duble right over line + dm_ : duble over line - <30,!8,!,60,90`8, - {2~si_,4~wf_,6~wb_,8~bd_}:/_`2 + <30,!8,!,60,90`18, + {2~si_,4~wf_,6~wb_,8~zf_,10~zb_, + 12~bd_,14~dl_,16~dr_,18~dm_}:/_`2 \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- @@ -311,7 +320,7 @@ exact mass, molecular formula. <-30,!2,!2`1.2,!2 - ** !2`1.2 : '`1.2,!2 + ** !2`1.2 : !`1.2,!`1.2 \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- @@ -483,6 +492,8 @@ exact mass, molecular formula. %----------------------------------------------------------------------------- \subsection{Group} \subsubsection{Insert group} +\index{/}% +\index{Ph}% \begin{verbatim} / : single <-30,!,/_,!,/!,!3,/!2,!,/?!, @@ -559,6 +570,7 @@ exact mass, molecular formula. \subsubsection{Horizontal,vertical} \index{hz}% \index{vt}% +\index{"'}% \begin{verbatim} >hz : horizontal environment (default) >vt : vertical environment @@ -605,7 +617,11 @@ exact mass, molecular formula. \subsection{Miscellaneous} %----------------------------------------------------------------------------- \subsubsection{Abbreviated parts} -\index{N!}% +\index{NH}% +\index{N"!}% +\index{N"!2}% +\index{SO}% +\index{SOO}% \begin{verbatim} NH : N,/H~nl N! : N,/_ @@ -616,8 +632,10 @@ exact mass, molecular formula. <-30,!2,NH,!2,N!,!2,N!2,SO,!2,SOO,! \end{verbatim} \MCFgraph -\index{?!}% +\index{?"!}% \index{??}% +\index{??"!}% +\index{N?"!}% \begin{verbatim} ?! : /_,! ?? : /_^35,/_-35 @@ -631,7 +649,8 @@ exact mass, molecular formula. \MCFgraph %----------------------------------------------------------------------------- \subsubsection{Make block} -\index{\textbar= =\textbar}% |= +\index{\textbar=}% |= +\index{=\textbar}% =| \begin{verbatim} |= : start brock / bond length=n =| : end brock @@ -1018,6 +1037,8 @@ MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2) %----------------------------------------------------------------------------- \subsection{Parameter setting} \subsubsection{Local parameter setting} +\index{beginfont()}% +\index{endfont}% \begin{verbatim} beginfont() MC(Ph) @@ -1117,12 +1138,37 @@ MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2) \index{minus}% \index{lonepair}% \index{lonepairdiam}% -\index{lonepairdiam}% +\index{lonepairspace}% \index{circlediam}% \index{circlepen}% +\index{w}% +\index{h}% +\index{aw}% +\index{em}% +\index{p0}% +\index{l}% \index{/*}% \index{**}% \index{\textgreater\textgreater}% +\index{An}% +\index{A[]}% +\index{A[]ang}% +\index{A[]up}% +\index{A[]left}% +\index{A[]right}% +\index{A[]down}% +\index{Bn}% +\index{B[]}% +\index{B[]s}% +\index{B[]m}% +\index{B[]e}% +\index{B[]ang}% +\index{B[]up}% +\index{B[]left}% +\index{B[]right}% +\index{B[]down}% +\index{defaultscale}% +\index{labeloffset}% \begin{verbatim} (Add graphic to molecule) @@ -1231,6 +1277,13 @@ endfont \newpage \subsection{Function ext()} \index{ext()}% +\index{w0}% +\index{h0}% +\index{aw}% +\index{em}% +\index{n}% +\index{ratio\_thickness\_char}% +\index{defaultscale}% \begin{verbatim} (Extra graphic to font) @@ -1429,7 +1482,10 @@ endfont \onecolumn \section{Example to use mcf2graph} \subsection{Molecular definition file} +\index{mcf2graph.mf}% \index{sw\_aux\_out}% +\index{tag}% +\index{var}% \begin{verbatim} %------------------------------------------------------------------------- input mcf2graph.mf; % input macro @@ -1481,6 +1537,20 @@ bye \newpage \subsection{Information auxfile output} \paragraph{(Insert option parameter setting)} +\index{F}% +\index{C}% +\index{NO}% +\index{MW}% +\index{MI}% +\index{EN}% +\index{JN}% +\index{FM}% +\index{USE}% +\index{mw}% +\index{fm}% +\index{mi}% +\index{w}% +\index{h}% \begin{verbatim} sw_aux_out=1 : tag1:var1;tag2:var2 sw_aux_out=2 : tag1;tag2 var1;var2 @@ -1533,6 +1603,7 @@ EN : english name JN : japanese name FM : formula from literature data MW : molecular weight from literature data +MI : monoisotopic mass from literature data USE : the use mw : molecular weight calculated mi : monoisotopic mass calculated @@ -1558,46 +1629,46 @@ h : font height \begin{verbatim} ------------------------------------------------------------------ Molecular name = Nicotine - Warnings = 0 / Command count= 40 + Warnings = 0 / Command count= 44 Width * Height = 49.57332 * 41.37605 Shift width * height = 0 * -9.07253 Bond length = 12.75589 Atom size = 5.38914 Atom count= 12 Bond count= 13 Ring count= 2 Hide H count= 14 ------------------------------------------------------------------ -< NO. >( x axis , y axis )< atom >< bond >< hide_H > - A1 ( 0 , 0 ) C 3 1 - A2 ( 0.866 , -0.5 ) N 3 - A3 ( 1.732 , 0 ) C 3 1 - A4 ( 1.732 , 1 ) C 4 - A5 ( 0.866 , 1.5 ) C 3 1 - A6 ( 0 , 1 ) C 3 1 - A7 ( 2.304 , 1.33 ) C 3 1 - A8 ( 3.217 , 0.923 ) N 3 - A9 ( 3.886 , 1.666 ) C 2 2 - A10 ( 3.386 , 2.532 ) C 2 2 - A11 ( 2.408 , 2.325 ) C 2 2 - A12 ( 3.399 , 0.067 ) C 1 3 +< 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 + 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 ------------------------------------------------------------------ -< NO. >< bond (sdt)><angle + ( +- )><length ( pt )> - B1 1 -> 2 ( 2) 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 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) +< NO. >< bond (sdt)><angle +( +- )><length ( pt )> + B1 1 -> 2 ( 2) 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 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) ------------------------------------------------------------------ <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] + 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: diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf Binary files differindex c901af300b6..11b156b318e 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf 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 520379ffe16..df8c4bc5eb5 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 2021.01.03 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.01.31 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%% mcf2graph.mf it must be version 4.55 or later +%%% mcf2graph.mf it must be version 4.56 or later \documentclass{article} %------------------------------------------------------------------------------ \usepackage{luamplib}% |