diff options
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 7 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/README | 2 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf | 4 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf | bin | 246519 -> 246507 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf | 95 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf | bin | 426355 -> 423710 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 210 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf | bin | 121880 -> 122121 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex | 4 | ||||
| -rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 186 |
10 files changed, 326 insertions, 182 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index 7017a9dbaca..9c09903a52f 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,11 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2016-10-10 + Changelog of mcf2graph software package by Akira Yamaji 2016-10-14 ******************************************************************************* +[ver. 3.99 / 2016-10-14] + -miner update + -update MCF syntax manual + fixed page number of contents + [ver. 3.98 / 2016-10-10] -add option parameter sw_clip (clipping font) -add max_bond_length , delete max_bond_width diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index 2428acd155a..8e6448d57bc 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 : 3.98 2016-10-10 + version : 3.99 2016-10-14 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 22599e08a44..95bb5c69b2a 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2016.10.10 +% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2016.10.12 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% input mcf2graph.mf; %%% it must be version 3.98 or later %------------------------------------------------------------------------- @@ -9,8 +9,8 @@ font_ht#:=24mm#; sw_auxout:=1; sw_font_frame:=0; sw_atom_frame:=0; -sw_expand:=0; sw_start_vector:=0; +%%%% sw_expand:=1; var3:="cal_FM"; tag3:="cFM"; var4:="cal_MW"; tag4:="cMW"; %%%% outputtemplate:="%3c-%j.png"; 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 5a8b1f1bd5a..44b8054eb16 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_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf index be0c4751b1b..c87fb0ac718 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2016.10.10 +% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2016.10.13 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% input mcf2graph.mf; %% it must be version 3.98 or later %------------------------------------------------------------------------ @@ -11,10 +11,8 @@ sw_start_vector:=0; %*********************************************************************** font_wd#:=35mm#; font_ht#:=25mm#; -margin_left_right:=2mm; -\max_bond_length#:=10mm#; -ratio_thickness_bond:=0.04; -ratio_atom_bond:=0.5; +bond_len#:=6mm#; +sw_solid:=1; %*********************************************************************** beginfont("EN:Glycine") MCf(<30,NH2,!0,!,COOH) @@ -98,8 +96,11 @@ endfont %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% font_wd#:=60mm#; font_ht#:=35mm#; +bond_len#:=8mm#; +max_bond_length#:=10mm#; ratio_thickness_bond:=0.015; ratio_atom_bond:=0.36; +sw_solid:=0; sw_font_frame:=1; margin_left_right:=2mm; margin_top_bottom:=1mm; @@ -158,14 +159,14 @@ beginfont("EN:branch1") endfont %*********************************************************************** beginfont("EN:branch2") - font_ht#:=23mm#; + font_ht#:=20mm#; margin_top_bottom:=2mm; sw_clip:=1; sw_numberA:=1; numberA_end:=7; ratio_chain_ring:=1; %---------------------------------------------------------------------- - MCf(<-30,!6,2\~dr,!,4\`1.5,!,6\^15,-60) + MCf(<-30,!6,2\~dr,!,4\`1.5,-90,6\^15,-60) endfont %*********************************************************************** beginfont("EN:Connect atom") @@ -197,8 +198,8 @@ beginfont("EN:rotate 1") endfont %*********************************************************************** beginfont("EN:change bond 1") - font_wd#:=70mm#; - font_ht#:=15mm#; + font_ht#:=12mm#; + bond_len#:=8mm#; sw_clip:=1; ratio_chain_ring:=1; margin_top_bottom:=3mm; @@ -206,8 +207,8 @@ beginfont("EN:change bond 1") endfont %*********************************************************************** beginfont("EN:change bond 2") - font_wd#:=70mm#; - font_ht#:=15mm#; + font_ht#:=12mm#; + bond_len#:=8mm#; margin_top_bottom:=3mm; sw_clip:=1; ratio_chain_ring:=1; @@ -216,6 +217,7 @@ endfont %*********************************************************************** beginfont("EN:change bond 3") font_ht#:=12mm#; + bond_len#:=8mm#; margin_top_bottom:=3mm; sw_clip:=1; ratio_chain_ring:=1; @@ -223,14 +225,26 @@ beginfont("EN:change bond 3") endfont %*********************************************************************** beginfont("EN:change bond 3") - font_wd#:=70mm#; + font_ht#:=12mm#; + bond_len#:=8mm#; sw_clip:=1; ratio_chain_ring:=1; margin_top_bottom:=3mm; - MCf(<30,!7,1=dt,3=wv,5=bd,7=bz) + MCf(<30,!3,1=dt,3=wv) endfont %*********************************************************************** beginfont("EN:change bond 4") + font_ht#:=12mm#; + bond_len#:=8mm#; + sw_clip:=1; + ratio_chain_ring:=1; + margin_top_bottom:=3mm; + MCf(<30,!3,1=bd,3=bz) +endfont +%*********************************************************************** +beginfont("EN:change bond 5") + font_ht#:=12mm#; + bond_len#:=8mm#; margin_top_bottom:=3mm; sw_clip:=1; ratio_chain_ring:=1; @@ -245,21 +259,23 @@ beginfont("EN:over line") endfont %*********************************************************************** beginfont("EN:change bond length1") - font_ht#:=15mm#; + font_ht#:=12mm#; sw_numberB:=1; MCf(<30,!2,!2`1.2,!2) endfont %*********************************************************************** beginfont("EN:change bond length2") - font_ht#:=15mm#; + font_ht#:=12mm#; sw_numberB:=1; MCf(<30,!2,``1.2,!4) endfont %*********************************************************************** beginfont("EN:change ring length") - font_ht#:=25mm#; + margin_top_bottom:=2mm; + font_ht#:=15mm#; sw_clip:=1; - MCf(?6,4\,?6`1.2,5=?6,11=?6) + sw_numberB:=1; + MCf(?6,4\,?6`1.2) endfont %*********************************************************************** beginfont("EN:Insert atom") @@ -315,6 +331,14 @@ beginfont("EN:fused ring") MCf(<30,?6,3=?6,$(3)dt,$(7,8,9,10,11)bd) endfont %----------------------------------------------------------------------- +beginfont("EN:change ring length") + margin_top_bottom:=2mm; + font_ht#:=25mm#; + sw_clip:=1; + sw_numberB:=1; + MCf(?6,4\,?6`1.2,5=?6,11=?6,$(14,15,16,17,18,19,20,21,22,23)bd,$(5,11)dt) +endfont +%----------------------------------------------------------------------- beginfont("EN:fused large 6 ring") font_ht#:=18mm#; margin_top_bottom:=1.5mm; @@ -373,9 +397,9 @@ beginfont("EN:substituent 1") endfont %*********************************************************************** beginfont("EN:substituent 2") - font_ht#:=20mm#; + font_ht#:=15mm#; sw_clip:=1; - MCf(<30,!,//O,!,/*H,!,*/H,!,**?3,!) + MCf(<-30,!,//O,!2,/*H,!2,*/H,!2,**?3,!) endfont %*********************************************************************** beginfont("EN:substituent 3") @@ -386,12 +410,12 @@ endfont %*********************************************************************** beginfont("EN:substituent 3") font_wd#:=70mm#; - font_ht#:=22mm#; + font_ht#:=18mm#; margin_top_bottom:=2mm; sw_numberA:=1; sw_clip:=1; - numberA_end:=18; - MCf(<-30,!17,2:/Me,4:/Et,6:/Pr,10:/iPr,14:/tBu,16:/Ph^-30) + numberA_end:=17; + MCf(<-30,!16,2:/Me,4:/Et,6:/Pr,10:/iPr,14:/tBu,16:/Ph^-60) endfont %*********************************************************************** beginfont("EN:substituent 4") @@ -453,27 +477,36 @@ beginfont("EN:Change color") endfont %*********************************************************************** beginfont("EN:Make brock") - font_ht#:=20mm#; + font_ht#:=8mm#; sw_clip:=1; sw_numberB:=1; MCf(<30,!2,{,``1.2,!2,},!2) endfont %*********************************************************************** beginfont("EN:Chain start multi characters") - font_ht#:=20mm#; - MCd(1,1)( 0,1)(<30,COOH,!0,!5,COOH) - MCd(.8,1)(.3,0)(<30,COOH,!6,COOH) + font_ht#:=9mm#; + sw_clip:=1; + sw_solid:=1; + MCf(<30,COOH,!0,!5,COOH) +endfont; +beginfont("EN:not good") + font_ht#:=9mm#; + margin_left_right:=5mm; + sw_solid:=1; + sw_clip:=1; + MCf(<30,COOH,!6,COOH) endfont; %*********************************************************************** beginfont("EN:User definition") - font_ht#:=18mm#; + font_ht#:=15mm#; + sw_clip:=1; iBuOH:='(!,/Me,!,OH); MCf(<30,?6,@(4,6)/iBuOH) endfont %*********************************************************************** beginfont("EN:Inline definition") - font_ht#:=18mm#; - margin_left_right:=5mm; + font_ht#:=15mm#; + margin_left_right:=2mm; sw_clip:=1; MCf(<30,!3,/'(!,/Me,!,OH),!3) endfont @@ -711,7 +744,7 @@ endfont beginfont("EN:Switwch atom frame") font_ht#:=15mm#; sw_atom_frame:=1; - MCf(<30,Ph,4:/COOH,3:/OH) + MCf(<30,Ph,1:/Cl,4:/COOH,3:/OH) endfont %*********************************************************************** beginfont("EN:Switwch clipping") @@ -761,7 +794,7 @@ endfont %*********************************************************************** sw_clip:=1; %% Output molecular infomation -beginfont() +beginfont("EN:Caffeine","FM:C8H10N4O2","MW:194.19") font_ht#:=15mm#; sw_logout:=sw_info_weight:=sw_info_formula:=1; MCf(<30,?6,-4=?5,$(3,8)dl, 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 5ee5007340c..d2a37baa124 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 265c66c9d8a..cb9ea163a93 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 2016.10.10 +% Molecular Coding Format manual by Akira Yamaji 2016.10.13 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} %%%%\usepackage{graphicx} @@ -45,9 +45,9 @@ \ifx\@tag\@cFM\edef\CALfm{\@var}\fi \fi}% \def\put@char{% - \begin{picture}(84,30)% - \put(0,25){\bf [\MOLnum]\MOLnameE}% - \put(5,20){\small\tt FM:\CALfm{ }MW:\CALmw}% + \begin{picture}(84,28)% + \put(0,23){\bf [\MOLnum]\MOLnameE}% + \put(5,18){\small\tt FM:\CALfm{ }MW:\CALmw}% \put(5,0){\font\@strufont=\MOLfile\relax% \hbox{\@strufont\char\MOLchar}}% \end{picture}% @@ -146,7 +146,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ <-30,!6, 2\~dr,!, - 4\`1.5,!, + 4\`1.5,-90, 6\^15,-60 \end{verbatim} \MCFstructure @@ -208,15 +208,22 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\subsubsection{Dotted,wave,broad} +\subsubsection{Dotted,wave} \begin{verbatim} Bn=bond type : change bond type at Bn dt : dotted wv : wave + + <30,!3,1=dt,3=wv +\end{verbatim} +\MCFstructure +%----------------------------------------------------------------------------- +\subsubsection{Broad} +\begin{verbatim} bd : broad bz : broad dotted - <30,!7,1=dt,3=wv,5=bd,7=bz + <30,!3,1=bd,3=bz \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -225,8 +232,6 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ $(2,4,6)dr : 2=dr,4=dr,6=dr <30,!7,$(2,4,6)dr - - ** <30,!7,2=dr,4=dr,6=dr \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -264,10 +269,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \begin{verbatim} ?n`length : change ring length - ?6,4\,?6`1.2,5=?6,11=?6 - - ** fused ring size depend on - attached bond length + ?6,4\,?6`1.2 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -334,6 +336,14 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \MCFstructure %----------------------------------------------------------------------------- \begin{verbatim} + ** fused ring size depend on + attached bond length + + ?6,4\,?6`1.2,5=?6,11=?6 +\end{verbatim} +\MCFstructure +%----------------------------------------------------------------------------- +\begin{verbatim} ?6,3=?6[13] : fuse ?6[13] at B3 ?6[13]: 6 membered ring scaled 13/10 ** ?m[n] (5<=m<=8,11<=n<=15) @@ -430,7 +440,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \subsubsection{Add substituent} \begin{verbatim} <-30,!17,2:/Me,4:/Et,6:/Pr, - 10:/iPr,14:/tBu,16:/Ph^-30 + 10:/iPr,14:/tBu,16:/Ph^-60 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -438,14 +448,16 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \begin{verbatim} ~,^,` : change type,angle,length - <-30,!6,@(2~wf,4~zf,6^-30)/H + <-30,!6, + @(2~wf,4~zf,6^-30)/H \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- \begin{verbatim} ^,`,> : change angle,length,environment - <30,!7`1,@(3)/*Me`2^30,5:*/Pr>lr,7:*/Pr>rl + <30,!7`1, + 3:/*Me`2^30,5:*/Pr>lr,7:*/Pr>rl \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -497,10 +509,9 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \begin{verbatim} @(5)green : change color of A5 green $(3)red : change color of B3 red + ** METAFONT ignore color command <30,Ph,@(2,5)N,2:red,5:blue,3=green - - ** METAFONT ignore color command \end{verbatim} %%%%\MCFstructure % for Metafont \includegraphics{mcf_man_soc-060.eps}% for dvipdfmx @@ -520,9 +531,11 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ if chain start multi charactor string, use !0 instead of ! - MCd( 1,1)(0 ,0.9)(<30,COOH,!0,!3,COOH) - - MCd(.8,1)(0.3,0.1)(<30,COOH,!4,COOH) + MCf(<30,COOH,!0,!3,COOH) +\end{verbatim} +\MCFstructure +\begin{verbatim} + MCf(<30,COOH,!4,COOH) \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -779,7 +792,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \subsubsection{Atom frame} \begin{verbatim} sw_atom_frame:=1; - MCf(<30,Ph,4:/COOH,3:/OH) + MCf(<30,Ph,1:/Cl,4:/COOH,3:/OH) ** default: sw_atom_frame=0 \end{verbatim} \MCFstructure @@ -1016,7 +1029,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 %----------------------------------------------------------------------------- \onecolumn% \section{Example to use mcf2graph} -\subsection{Molecular definition file example} +\subsection{Molecular definition file} \begin{verbatim} %------------------------------------------------------------------------- input mcf2graph.mf; % input macro @@ -1026,14 +1039,6 @@ font_wd#:=60mm#; % font width > font_ht#:=40mm#; % font height > var3:="cal_MW"; tag3:="cMW"; > AUX file table var4:="cal_FM"; tag4:="cFM"; > -%%%% var5:="cal_MW"; tag5:="cMW"; > -%%%% var6:="cal_FM"; tag6:="cFM"; > -%%%% var7:="inf_USE"; tag7:="USE"; > -%%%% var8:="inf_EXA"; tag8:="EXA"; > -%%%% var9:="inf_EXB"; tag9:="EXB"; > -%%%% auxtag_out; > -%%%% sw_checklist:=1; > -%%%% sw_MOLout:=1; > outputformat:="png"; hppp:=vppp:=0.1; > PNG output outputtemplate:="%j-%3c.png"; > %------------------------------------------------------------------------- @@ -1054,15 +1059,18 @@ endfont > end font bye \end{verbatim} %------------------------------------------------------------------------ -\subsection{Molecular structure output example} -\INFO{F:mcf_man_soc,C:100,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}% -\INFO{F:mcf_man_soc,C:101,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}% -\newpage -%------------------------------------------------------------------------ \noindent% -\subsection{Molecular information output example} -'filename'-info.aux : for use in \TeX, it takes over filename, -char number, molecular information,etc. +\subsection{Information auxfile output} +\paragraph{(Insert option parameter setting)} +\begin{verbatim} + sw_auxout:=1; + ** default : sw_auxout=0 +\end{verbatim} +\paragraph{(Command line)} +\begin{verbatim} + >mpost -s ahangle=0 FILENAME (molecular difinition file) +\end{verbatim} +\paragraph{(Output)} \begin{verbatim} (sw_auxfix=0) F:mcf_man_soc;C:109;cMW:349.40462;cFM:C16H19N3O4S;EN:Ampicillin @@ -1082,8 +1090,122 @@ F : filename C : char number NO : serial number EN : english name cMW : molecular weight calculated cFM : molecular formula calculated MW : molecular weight from literature data \end{verbatim} +%------------------------------------------------------------------------ +\newpage +\noindent% +\subsection{Checklist output} +\paragraph{(Insert option parameter setting)} +\begin{verbatim} + sw_checklist:=1; + ** default : sw_checklist=0 +\end{verbatim} +\paragraph{(Command line)} +\begin{verbatim} + >mpost -s ahangle=0 -s ahlength=2 FILENAME (molecular difinition file) +\end{verbatim} +\paragraph{(Output)} +\begin{verbatim} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% Molecular name = Caffeine +% There were 0 warnings / Expanded command count= 75 +% width * height = 39.54677 * 36.84769 +% Shift width * height = -9.33592 * -12.77518 +% Bond length = 9.23628 Atom size = 4.12209 +% Atom count= 14 Bond count= 15 Ring count= 2 Hide H = 10 +%-----------------------------------< atom >< bond >------- +% 1 ( 0 ) ( 0 ) C 4 +% 2 ( 0.86603 ) ( -0.5 ) N 3 +% 3 ( 1.73206 ) ( 0 ) C 4 +% 4 ( 1.73206 ) ( 1 ) C 4 +% 5 ( 0.86603 ) ( 1.5 ) C 4 +% 6 ( 0 ) ( 1 ) N 3 +% 7 ( 2.6831 ) ( -0.30902 ) N 3 +% 8 ( 3.27089 ) ( 0.5 ) C 3 +% 9 ( 2.6831 ) ( 1.30902 ) N 3 +% 10 ( 0.86603 ) ( -1.38315 ) C 1 +% 11 ( -0.78764 ) ( 1.45474 ) C 1 +% 12 ( 2.95923 ) ( 2.15886 ) C 1 +% 13 ( -0.78764 ) ( -0.45474 ) O 2 +% 14 ( 0.86603 ) ( 2.38315 ) O 2 +%Bond list--------------------------------------------------------- +% 1 1 -> 2 ( 1) +% 2 2 -> 3 ( 1) +% 3 3 -> 4 ( 2) +% 4 4 -> 5 ( 1) +% 5 5 -> 6 ( 1) +% 6 6 -> 1 ( 1) +% 7 3 -> 7 ( 1) +% 8 7 -> 8 ( 2) +% 9 8 -> 9 ( 1) +% 10 9 -> 4 ( 1) +% 11 2 -> 10 ( 1) +% 12 6 -> 11 ( 1) +% 13 9 -> 12 ( 1) +% 14 1 -> 13 ( 2) +% 15 5 -> 14 ( 2) +%Fomula / Molecular weight --------------------------------------- +% C ( 12.0107) * 8 = 96.08557 +% H ( 1.00793) * 10 = 10.07935 +% N ( 14.0067) * 4 = 56.0268 +% O ( 15.9994) * 2 = 31.99881 +% Weight Calc: 194.19052 / Input: 194.19 / weight gap= 0.00052 +% Fomula Calc: C8H10N4O2 / Input: C8H10N4O2 / MACTCH +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\end{verbatim}% +\newpage +%------------------------------------------------------------------------ +\noindent% +\subsection{Molfile output} +\paragraph{(Insert option parameter setting)} +\begin{verbatim} + sw_MOLout:=1; + ** default : sw_MOLout=0 +\end{verbatim} +\paragraph{(Command line)} +\begin{verbatim} + >mpost -s ahangle=3 FILENAME (molecular difinition file) +\end{verbatim} +\paragraph{(Output)} +\begin{verbatim} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + -MCFtoMOL- EN:Caffeine + + 14 15 0 0 0 0 0 0 0 0999 V2000 + 0 0 0 C 0 0 0 0 + 0.86603 -0.5 0 N 0 0 0 0 + 1.73206 0 0 C 0 0 0 0 + 1.73206 1 0 C 0 0 0 0 + 0.86603 1.5 0 C 0 0 0 0 + 0 1 0 N 0 0 0 0 + 2.6831 -0.30902 0 N 0 0 0 0 + 3.27089 0.5 0 C 0 0 0 0 + 2.6831 1.30902 0 N 0 0 0 0 + 0.86603 -1.36383 0 C 0 0 0 0 + -0.76894 1.44394 0 C 0 0 0 0 + -0.76894 -0.44394 0 O 0 0 0 0 + 0.86603 2.36383 0 O 0 0 0 0 + 2.95299 2.1396 0 C 0 0 0 0 + 1 2 1 0 0 0 + 2 3 1 0 0 0 + 3 4 2 0 0 0 + 4 5 1 0 0 0 + 5 6 1 0 0 0 + 6 1 1 0 0 0 + 3 7 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 9 4 1 0 0 0 + 2 10 1 0 0 0 + 6 11 1 0 0 0 + 1 12 2 0 0 0 + 5 13 2 0 0 0 + 9 14 1 0 0 0 +M END +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\end{verbatim}% +\newpage %---------------------------------------------------------------------------- -\subsection{LaTeX file example} +\subsection{\LaTeX file example} %############################################################################ \begin{verbatim} %-------------------------------------------------------------------- @@ -1116,10 +1238,14 @@ MW : molecular weight from literature data %-------------------------------------------------------------------- \begin{document} \unitlength=1mm% -\INFO{F:mcf_man_soc,C:100,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}% -\INFO{F:mcf_man_soc,C:101,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}% +\INFO{F:mcf_man_soc,C:103,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}% +\INFO{F:mcf_man_soc,C:104,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}% \end{document} %-------------------------------------------------------------------- \end{verbatim}% %############################################################################ +%------------------------------------------------------------------------ +\INFO{F:mcf_man_soc,C:103,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}% +\INFO{F:mcf_man_soc,C:104,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}% +%------------------------------------------------------------------------ \end{document} 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 05421a5721f..cac18e1243e 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 c8115e7b59b..c69c8f8077b 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 2016.10.10 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2016.10.12 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%% mcf2graph.mf it must be version 3.98 or later +%%% mcf2graph.mf it must be version 3.99 or later \documentclass{article} %------------------------------------------------------------------------------ \usepackage{luamplib}% diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index bca5145d9b3..10fdeaad35a 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 3.98 Copyright (c) 2013-2016 Akira Yamaji +% mcf2graph ver 3.99 Copyright (c) 2013-2016 Akira Yamaji % % Permission is hereby granted, free of charge, to any person obtaining a copy of this software % and associated documentation files (the "Software"), to deal in the Software without restriction, @@ -30,7 +30,7 @@ % Set output checklist : mpost -s ahlength=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; -message " This is mcf2graph ver 4.0 2016.10"; +message " This is mcf2graph ver 3.9 2016.10"; %------------------------------------------------------------------------------------------------- pair posB[],posA[],pairT,Ls,Le,pairA; numeric angB[],angA[],br_ang[],sB[],eB[],f_FON[],atom_w[],atom_h[],atom_d[],strA[],stkB[],stkA[], @@ -60,7 +60,7 @@ if known green: f_MP:=1; elseif ahangle=3: sw_MOLout:=1; def shipit = enddef; % MDL Molefile on fi outputtemplate:="%j-%3c."&outputformat; - def beginchar(text s)= beginfig(char_num) enddef; + def beginchar(expr a,b,c,d)= beginfig(char_num) w:=b*pt; h:=c*pt; enddef; def endchar = endfig enddef; def printf expr s= write s to mp_log_name enddef; def # = enddef; @@ -97,76 +97,80 @@ def parameter_list= sw_checklist,sw_numberA,sw_numberB,sw_mol_frame,sw_auxout,sw_solid,sw_expand,sw_MOLout, sw_start_vector,sw_atom_frame,sw_font_frame,sw_subst_off,sw_bond_single,sw_clip, margin_left_right,margin_top_bottom,ratio_atom_bond,ratio_thickness_bond,ratio_char_bond, - ratio_chain_ring,offset_atom#,max_bond_width,ratio_bondgap_bond,ratio_zebra_black, - ratio_zebragap_bond,ratio_wedge_bond,ratio_atomgap_atom,bond_len#, - offset_wedge#,max_bond_length#,offset_zebra_gap#,offset_bond_gap#,thickness_font_frame#, - offset_thickness#,numberA_start,numberA_end,numberB_start,numberB_end + ratio_chain_ring,max_bond_width,ratio_bondgap_bond,ratio_zebra_black,ratio_zebragap_bond, + ratio_wedge_bond,ratio_atomgap_atom,bond_len#,offset_atom#,offset_wedge#,max_bond_length#, + offset_zebra_gap#,offset_bond_gap#,thickness_font_frame#,offset_thickness#, + numberA_start,numberA_end,numberB_start,numberB_end enddef; %------------------------------------------------------------------------------------------------- nA:=0; for list=parameter_list: stock_p[incr nA]:=list; endfor def store_par(text t)= nA:=0; for list=t: if stock_p[incr nA]<>list: stock_p[nA]:=list; fi endfor enddef; def restore_par(text t)= nA:=0; - forsuffixes list=t: if list<>stock_p[incr nA]: list:=stock_p[nA]; fi endfor -enddef; + forsuffixes list=t: if list<>stock_p[incr nA]: list:=stock_p[nA]; fi endfor enddef; %------------------------------------------------------------------------------------------------- def beginfont(text s)= inf_EN:=inf_JN:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:=""; inf_MW:="0"; len_x:=len_y:=cntA:=inf_num:=f_beginchar:=0; - store_par(parameter_list); save_wd#:=font_wd#; save_ht#:=font_ht#; - ratio_bond_width:=0.025; - clearit; + store_par(parameter_list); + save_wd#:=font_wd#; save_ht#:=font_ht#; for list=s: inf_num:=inf_num+1; info[inf_num]:=list; nA:=0; for i=0 upto length(list): if pic_c(i,list)=":": nA:=i; fi exitif nA>0; endfor if nA>0: s_tag:=substring (0,nA) of list; s_var:=substring (nA+1,length(list)) of list; - if s_tag="NO": inf_NO:=s_var; elseif s_tag="MW": inf_MW:=s_var; - elseif s_tag="EN": inf_EN:=s_var; elseif s_tag="JN": inf_JN:=s_var; + if s_tag="NO": inf_NO:=s_var; elseif s_tag="MW": inf_MW:=s_var; + elseif s_tag="EN": inf_EN:=s_var; elseif s_tag="JN": inf_JN:=s_var; elseif s_tag="FM": inf_FM:=s_var; elseif s_tag="CAS": inf_CAS:=s_var; elseif s_tag="USE": inf_USE:=s_var; elseif s_tag="EXA": inf_EXA:=s_var; - elseif s_tag="EXB": inf_EXB:=s_var; - fi + elseif s_tag="EXB": inf_EXB:=s_var; fi fi endfor + clearit; enddef; %------------------------------------------------------------------------------------------------- def endfont= - if (sw_font_frame=1)or(sw_font_frame=3): - AUX(0,0)(draw_frame(font_wd,font_ht,(0,0),thickness_font_frame);) fi + if (sw_font_frame=1)or(sw_font_frame=3): + AUX(0,0)(draw_frame(w,h,(0,0),thickness_font_frame);) fi if (sw_font_frame=2)or(sw_font_frame=3): - AUX(0,0)(draw_frame(font_wd-2margin_left_right,font_ht-2margin_top_bottom, + AUX(0,0)(draw_frame(w-2margin_left_right,h-2margin_top_bottom, (margin_left_right,margin_top_bottom),thickness_font_frame);) fi - if sw_font_frame=4: AUX(0,0)(draw_corner(font_wd,font_ht,thickness_font_frame);) fi + if sw_font_frame=4: AUX(0,0)(draw_corner(w,h,thickness_font_frame);) fi if (sw_auxout=1)or(sw_checklist=1)or(sw_MOLout=1): mol_check; fi if sw_auxout=1: auxfile_out; fi if sw_checklist=1: checklist_out; fi if sw_MOLout=1: MOLfileout; fi - if f_beginchar=1: - char_num:=char_num+1; currentpicture:=chem_structure; chem_structure:=nullpicture; - endchar; fi + char_num:=char_num+1; currentpicture:=chem_structure; chem_structure:=nullpicture; endchar; restore_par(parameter_list); font_wd#:=save_wd#; font_ht#:=save_ht#; if proc_end=1: scantokens("bye"); fi enddef; %------------------------------------------------------------------------------------------------- -def size_setup= - if sw_solid=0: bond_len#:=font_wd#*ratio_bond_width; fi - wedge_wd# := ratio_wedge_bond*bond_len#+offset_wedge#; - zebra_gap# := ratio_zebragap_bond*bond_len#+offset_zebra_gap#; - if (ratio_atom_bond*bond_len#+offset_atom#)<.8bond_len#: - atom_wd#:=ratio_atom_bond*bond_len#+offset_atom#; - else: - atom_wd#:=.8bond_len#; ratio_chain_ring:= .5; - fi - gap#:= ratio_bondgap_bond*bond_len#+offset_bond_gap#; - bond_pen_wd# := ratio_thickness_bond*bond_len#+offset_thickness#; - char_pen_wd# := ratio_char_bond*bond_pen_wd#; - define_pixels(bond_len,zebra_gap,wedge_wd,atom_wd,gap,bond_pen_wd,char_pen_wd, - font_wd,font_ht,thickness_font_frame); - font_size_setup; +def char_size_set(expr a)(expr b)(expr c)(expr s)= + for j=0 upto length(s)-1: nA:=ASCII(pic_c(j,s)); + if f_FON[nA]=1: atom_w[nA]#:=atom_wd#*a; atom_h[nA]#:=atom_wd#*b; atom_d[nA]#:=atom_wd#*c; + define_pixels(atom_w[nA],atom_h[nA],atom_d[nA]); fi + endfor enddef; %------------------------------------------------------------------------------------------------- -def scaling= +def mol_size_setup= + if (bond_len#*ratio_atom_bond+offset_atom#)<.8bond_len#: + atom_wd#:=bond_len#*ratio_atom_bond+offset_atom#; + else: atom_wd#:=.8bond_len#; ratio_chain_ring:= .5; fi + wedge_wd#:= bond_len#*ratio_wedge_bond+offset_wedge#; + zebra_gap#:= bond_len#*ratio_zebragap_bond+offset_zebra_gap#; + bondgap#:= bond_len#*ratio_bondgap_bond+offset_bond_gap#; + bond_pen_wd#:= bond_len#*ratio_thickness_bond+offset_thickness#; + char_pen_wd#:= bond_pen_wd#*ratio_char_bond; + define_pixels(bond_len,zebra_gap,wedge_wd,atom_wd,bondgap,bond_pen_wd,char_pen_wd); + char_size_set( 1)( 1)( 0)("CGHMNOQ"); + char_size_set(.9)( 1)( 0)("ABDEFIJKLPRSTUVWXYZ-+/><m"); + char_size_set(.7)( 1)( 0)(" ()0123456789nhj=*bdiltf"); + char_size_set(.7)( 1)(.15)("pqg"); + char_size_set(.7)(.8)( 0)("acekosuvxzwry"); + char_size_set(.4)( 1)( 0)(".,:;'`"); +enddef; +%------------------------------------------------------------------------------------------------- +def mol_scaling= min_x:=min_y:= 4095.999; max_x:=max_y:=-4095.999; for i=1 upto cntA: xpos:=xpart(posA[i]); ypos:=ypart(posA[i]); if strA[i]<>0: str_len:=nC:=num_d:=0; @@ -189,18 +193,13 @@ for i=1 upto cntA: xpos:=xpart(posA[i]); ypos:=ypart(posA[i]); len_x:=max_x-min_x; len_y:=max_y-min_y; enddef; %------------------------------------------------------------------------------------------------- -def resize(expr WD,HT)= - if (len_y/len_x)>(font_ht/font_wd): - factor:=(font_ht*HT-2margin_top_bottom)/len_y; - else: - factor:=(font_wd*WD-2margin_left_right)/len_x; - fi - ratio_bond_width:=ratio_bond_width*factor; - len_x:=len_x*factor; len_y:=len_y*factor; +def mol_resize(expr WD,HT)= + if (len_y/len_x)>(font_ht/font_wd): factor:=(font_ht*HT-2margin_top_bottom)/len_y; + else: factor:=(font_wd*WD-2margin_left_right)/len_x; fi enddef; %------------------------------------------------------------------------------------------------- for i=1 upto 128: f_FON[i]:=0; endfor asc0:=ASCII("0"); asc9:=ASCII("9"); -def font_use_check= +def char_use_check= for i=1 upto 128: if f_FON[i]<>0: f_FON[i]:=0; fi endfor if (sw_numberA>=1)or(sw_numberB>=1): for j=asc0 upto asc9: f_FON[j]:=1; endfor else: for i=1 upto cntA: if strA[i]<>0: for j=0 upto length(com_str[strA[i]])-1: @@ -384,32 +383,25 @@ def MCd(expr RW,RH)(expr FW,FH)(text s)= if (sw_expand=1)or(sw_MOLout=1): expand_set; fi ''(0)(s,(_term,0)); proc_bond_atom(1); cntA_skeleton:=cntA; cntB_skeleton:=cntB; if cntP>0: ps_get(1); fi - font_use_check; - if sw_solid>=1: - size_setup; proc_skeleton; scaling; + define_pixels(font_wd,font_ht,thickness_font_frame); + char_use_check; + if sw_solid>=1: mol_size_setup; proc_skeleton; mol_scaling; else: - size_setup; proc_skeleton; scaling; resize(RW,RH); size_setup; + bond_len#:=0.025font_wd#; mol_size_setup; + for i=1 upto 6: + proc_skeleton; mol_scaling; mol_resize(RW,RH); exitif factor=1; + bond_len#:=bond_len#*factor; mol_size_setup; + endfor if bond_len#>max_bond_length#: - sw_solid:=1; bond_len#:=max_bond_length#; - size_setup; proc_skeleton; scaling; sw_solid:=0; - else: - for i=1 upto 4: proc_skeleton; scaling; resize(RW,RH); size_setup; endfor - fi + bond_len#:=max_bond_length#; mol_size_setup; proc_skeleton; mol_scaling; fi fi - font_setup; + char_font_setup; if sw_subst_off=1: cntA:=cntA_skeleton; cntB:=cntB_skeleton; fi %---------------------------------------------------------------------------------------- if f_beginchar=0: - if sw_clip=1: - f_wd#:=font_wd#*((len_x+2margin_left_right)/font_wd); - f_ht#:=font_ht#*((len_y+2margin_top_bottom)/font_ht); - font_wd:=len_x+2margin_left_right; font_ht:=len_y+2margin_top_bottom; - else: - f_wd#:=font_wd#; f_ht#:=font_ht#; - fi - beginchar(char_num,f_wd#,f_ht#,0); - f_beginchar:=1; - fi + if sw_clip=1: font_wd#:=font_wd#*((len_x+2margin_left_right)/font_wd); + font_ht#:=font_ht#*((len_y+2margin_top_bottom)/font_ht); fi + beginchar(char_num,font_wd#,font_ht#,0); f_beginchar:=1; fi for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor for i=1 upto cntA: @@ -418,14 +410,12 @@ def MCd(expr RW,RH)(expr FW,FH)(text s)= elseif sw_numberA=3: if numberA_end<cntA: nA:=numberA_end-i+1; else: nA:=cntA-i+1; fi else: nA:=i; fi if i<10: draw_atom(i,posA[i],0,decimal(nA),1); - else: draw_atom(i,posA[i]+(-.2atom_wd,0),0,decimal(nA),1); - fi + else: draw_atom(i,posA[i]+(-.2atom_wd,0),0,decimal(nA),1); fi elseif sw_numberB>=1: - else: draw_atom(i,posA[i],br_ang[i],com_str[strA[i]],strW[strA[i]]); - fi + else: draw_atom(i,posA[i],br_ang[i],com_str[strA[i]],strW[strA[i]]); fi endfor - sft_X:=margin_left_right-min_x+(font_wd-len_x-2margin_left_right)*FW; - sft_Y:=margin_top_bottom-min_y+(font_ht-len_y-2margin_top_bottom)*FH; + sft_X:=margin_left_right-min_x+(w-len_x-2margin_left_right)*FW; + sft_Y:=margin_top_bottom-min_y+(h-len_y-2margin_top_bottom)*FH; if sw_mol_frame=1: AUX(sft_X,sft_Y)(draw_frame(len_x,len_y,(min_x,min_y),0.2pt);) fi if sw_start_vector=1: AUX(sft_X,sft_Y)(start_vector) fi addto chem_structure also currentpicture shifted (sft_X,sft_Y); @@ -631,29 +621,29 @@ if (nC>0)and(LN<>0): pickup pencircle scaled bond_pen_wd; if known colorB[n]: nB:=colorB[n]; fi if (LN=si)or(sw_bond_single=1): draw pA Cp(nB); - elseif LN=dl:draw pA Cp(nB); draw sfB(pC,gap,ap) Cp(nB); - elseif LN=dr:draw pA Cp(nB); draw sfB(pC,gap,am) Cp(nB); - elseif LN=dm:draw sfB(pB,gap/1.75,ap) Cp(nB); draw sfB(pB,gap/1.75,am) Cp(nB); - elseif LN=tm:draw pA Cp(nB);draw sfB(pA,gap,ap) Cp(nB); draw sfB(pA,gap,am) Cp(nB); + elseif LN=dl:draw pA Cp(nB); draw sfB(pC,bondgap,ap) Cp(nB); + elseif LN=dr:draw pA Cp(nB); draw sfB(pC,bondgap,am) Cp(nB); + elseif LN=dm:draw sfB(pB,bondgap/1.75,ap) Cp(nB); draw sfB(pB,bondgap/1.75,am) Cp(nB); + elseif LN=tm:draw pA Cp(nB);draw sfB(pA,bondgap,ap) Cp(nB); draw sfB(pA,bondgap,am) Cp(nB); elseif LN=wf:fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle; elseif LN=wb:fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle; - elseif LN=bd:draw pA withpen penrazor rotated ap scaled gap Cp(nB); + elseif LN=bd:draw pA withpen penrazor rotated ap scaled bondgap Cp(nB); elseif LN=bz:bz_put(sfB(Ls,ww,ap),sfB(Le,ww,ap),sfB(Ls,ww,am),sfB(Le,ww,am),nB); elseif LN=zf:wz_put(Ls,sfB(Le,ww,ap),sfB(Le,ww,am),nB); elseif LN=zb:wz_put(Le,sfB(Ls,ww,am),sfB(Ls,ww,ap),nB); elseif LN=dt:for i=0 step .75zebra_gap/length(Le-Ls) until 1: drawdot i[Ls,Le]; endfor elseif LN=wv:draw_wv; - elseif LN=vf:draw pA Cp(nB);draw sfB(Le,gap,ANG-150)--Le--sfB(Le,gap,ANG+150) Cp(nB); - elseif LN=vb:draw pA Cp(nB);draw sfB(Ls,gap,ANG-30)--Ls--sfB(Ls,gap,ANG+30) Cp(nB); - elseif LN=si_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs .75gap; draw pA Cp(nB); + elseif LN=vf:draw pA Cp(nB);draw sfB(Le,bondgap,ANG-150)--Le--sfB(Le,bondgap,ANG+150) Cp(nB); + elseif LN=vb:draw pA Cp(nB);draw sfB(Ls,bondgap,ANG-30)--Ls--sfB(Ls,bondgap,ANG+30) Cp(nB); + elseif LN=si_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs .75bondgap; draw pA Cp(nB); elseif LN=wf_:erase fill sfB(0.15[Ls,Le],.5ww,ap)--sfB(0.15[Ls,Le],.5ww,am)-- sfB(0.85[Ls,Le],1.25ww,am)--sfB(0.85[Ls,Le],1.25ww,ap)--cycle; fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle; elseif LN=wb_:erase fill sfB(0.15[Ls,Le],1.25ww,ap)--sfB(0.15[Ls,Le],1.25ww,am)-- sfB(0.85[Ls,Le],.5ww,am)--sfB(0.85[Ls,Le],.5ww,ap)--cycle; fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle; - elseif LN=bd_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 1.5gap; - draw pA withpen penrazor rotated ap scaled gap Cp(nB); + elseif LN=bd_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 1.5bondgap; + draw pA withpen penrazor rotated ap scaled bondgap Cp(nB); fi if (sw_numberB>=1)and(n>=numberB_start)and(n<=numberB_end): if sw_numberB=2: nB:=n-numberB_start+1; @@ -688,8 +678,8 @@ Ph:=Ph1:='(?6,(_dl,-2),(_dl,-4),(_dl,-6)); Ph2:='(?6,(_dl,-1),(_dl,-3),(_dl,-5)) !:='((_mk_bond,_arg_ang)); !0:='(<180,180); for i=1 upto 20: ![i]:='({{,(_get_len,0),! for j==2 upto i::,! endfor,}}); endfor Me:='(); Et:=!; Pr:='(!2); Bu:='(!3); -for i=4,5,6: for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor -for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor +for i=4,5,6: for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor +for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor %------------------------------------------------------------------------------------------------- H :='("H");C:='("C");N:='("N");O:='("O");F:='("F");S:='("S");P:='("P");I:='("I"); Si:='("{Si}");Al:='("{Al}");Mg:='("{Mg}");Zn:='("{Zn}");As:='("{As}");Cu:='("{Cu}"); @@ -715,37 +705,27 @@ def expand_set= save CH,NH,NO,OH,CHO,COOH,CN,SH; CH3:=C_HHH; NH:=N_H; NH2:=N_HH; NO2:=N_OO; OH:=O_H; CHO:=CO_H; COOH:=CO_OH; CN:=C_N; SH:=S_H; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def font_size_set(expr m)(expr n)(expr o)(expr s)= - for j=0 upto length(s)-1: num_a:=ASCII(pic_c(j,s)); - if f_FON[num_a]=1: atom_w[num_a]:=m*atom_wd; atom_h[num_a]:=n*atom_wd; atom_d[num_a]:=o*atom_wd; fi - endfor -enddef; -def font_size_setup= font_size_set( 1)( 1)(0)("CGHMNOQ"); - font_size_set( .9)( 1)(0)("ABDEFIJKLPRSTUVWXYZ-+/><m"); - font_size_set( .7)( 1)(0)(" ()0123456789nhj=*bdiltf"); - font_size_set( .7)( 1)(.15)("pqg"); - font_size_set( .7)( .8)(0)("acekosuvxzwry"); - font_size_set( .4)( 1)(0)(".,:;'`"); -enddef; -%------------------------------------------------------------------------------------------------ def SP(expr a,b)expr p=subpath(a*length(p),b*length(p)) of p enddef; -def vL= withpen penrazor scaled fP enddef; def hL= withpen penrazor rotated 90 scaled fP enddef; +def vL= withpen penrazor scaled fP enddef; +def hL= withpen penrazor rotated 90 scaled fP enddef; def sH expr a= shifted (0,a) enddef; def PO= z10..(.8aW,fH)..tension 1.5..(.2aW,fH)..z09..(.2aW,hP)..tension 1.5..(.8aW,hP)..cycle enddef; def POh= (hP,.25aH)..z19..(fW,.25aH)..(hW,hH)..cycle enddef; def FD(expr c)(text s)= if f_FON[ASCII(c)]=1: - aW:=atom_w[ASCII(c)]*(1-ratio_atomgap_atom*2); aH:=atom_h[ASCII(c)]*(1-ratio_atomgap_atom*2); + aW:=atom_w[ASCII(c)]*(1-ratio_atomgap_atom*2); + aH:=atom_h[ASCII(c)]*(1-ratio_atomgap_atom*2); fW:=aW-hP; hW:=.5aW; fH:=aH-hP; hH:=.5aH; z01=( 0,hP); z02=(hP, 0); z03=(hP,hP); z05=(aW,hP); z07=(fW, 0); z08=( 0,hH); z09=(hP,hH); z10=(fW,hH); z12=( 0,fH); z13=(hP,fH); z14=(hW,fH); z16=(aW,fH); z18=(hP,aH); z19=(hW,hP); s; - atom_font[ASCII(c)]:=currentpicture shifted (ratio_atomgap_atom*atom_wd,ratio_atomgap_atom*atom_wd); + atom_font[ASCII(c)]:= + currentpicture shifted (ratio_atomgap_atom*atom_wd,ratio_atomgap_atom*atom_wd); clearxy; save x,y; clearit; fi enddef; %------------------------------------------------------------------------------------------------- -def font_setup= +def char_font_setup= pickup pencircle scaled char_pen_wd; fP:=char_pen_wd; hP:=.5char_pen_wd; FD(" ")(); FD(".")(drawdot z19 wpcs fP); |