texlive[61128] Master/texmf-dist: mcf2graph (23nov21)
commits+karl at tug.org
commits+karl at tug.org
Tue Nov 23 23:38:28 CET 2021
Revision: 61128
http://tug.org/svn/texlive?view=revision&revision=61128
Author: karl
Date: 2021-11-23 23:38:28 +0100 (Tue, 23 Nov 2021)
Log Message:
-----------
mcf2graph (23nov21)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2021-11-23 22:38:11 UTC (rev 61127)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2021-11-23 22:38:28 UTC (rev 61128)
@@ -1,6 +1,14 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2021-10-10
+ Changelog of mcf2graph software package by Akira Yamaji 2021-11-23
*******************************************************************************
+[ver. 4.74 / 2021-11-23]
+ -change syntax of fused ring
+ (a,b)=?6[4] => (a,b)=?6
+ (a,b)=?5[3] => (a,b)=?5
+ (a,b)=?4[2] => (a,b)=?4
+ -update mcf_data_base.mcf
+ -update MCF manual,example
+
[ver. 4.73 / 2021-10-10]
-update mcf_data_base.mcf
-update MCF manual,example
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2021-11-23 22:38:11 UTC (rev 61127)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2021-11-23 22:38:28 UTC (rev 61128)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.73 2021-10-10
+ version : 4.74 2021-11-23
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -16,23 +16,21 @@
2. The distribution of software
( 1) README This file
- ( 2) CHANGELOG Changelog file of mcf2graph
+ ( 2) CHANGELOG Changelog file of mcf2graph
( 3) mcf2graph.mf Main macro of Metafont / Metapost
( 4) mcf_data_base.mcf Molecular data base file
( 5) mcf_setup.sty Style file for aux file input
( 6) mcf_manual.tex MCF syntax manual(LaTeX file)
- use pk font for proof print
- use mps file for final print
- make file 'mcf_man_soc-***.mps' before typeset
- >mpost mcf_man_soc.mf
+ make files 'mcf_man_soc-***.mps' before typeset
+ >mpost mcf_man_soc.mf
( 7) mcf_man_soc.mf Molecular definition file for mcf_manual.tex
( 8) mcf_manual.pdf PDF of (6) (used pdftex(LaTeX),makeindex)
( 9) mcf_example.tex LaTeX example
make file 'mcf_exa_soc-info.aux' before typeset
>mpost -s ahlength=1 mcf_exa_soc.mf
- make file 'mcf_exa_soc-***.mps' before typeset
+ make files 'mcf_exa_soc-***.mps' before typeset
>mpost mcf_exa_soc.mf
- (for metafont)
+ (for metafont)
make file 'mcf_exa_soc-mf.aux' before typeset
>mpost -s ahlength=7 mcf_exa_soc.mf
(10) mcf_exa_soc.mf Metafont/Metapost souce file for mcf_example.tex
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf 2021-11-23 22:38:11 UTC (rev 61127)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf 2021-11-23 22:38:28 UTC (rev 61128)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.10.10
+% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.11.23
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
@@ -52,7 +52,7 @@
+
<30,NH2,!~wb,/!?!,!,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:L-Isoleucine;MW:131.16;EXA:9
+Cat:biological;EN:L-Isoleucine;MW:131.16;EXA:-
+
<30,NH2,!~wb,/'(/*_,!2),!,COOH
+------------------------------------------------------------------------------
@@ -358,7 +358,7 @@
+------------------------------------------------------------------------------
Cat:biological;EN:Riboflavin;MW:376.37;EXA:1
+
-<30,Ph,3=?6,9=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_,
+<30,Ph,{3,9}=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_,
@10,\`1.2,!,*/OH,!,/*OH,!,*/OH,!2,OH
+------------------------------------------------------------------------------
Cat:biological;EN:Resveratrol;MW:228.24;EXA:1
@@ -434,10 +434,24 @@
+
<30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N
+------------------------------------------------------------------------------
-Cat:biological;EN:Febrifugine;MW:301.346;EXA:1
+Cat:biological;EN:Febrifugine;MW:301.34;EXA:1
+
-<30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,@$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH
+<30,Ph,3=?6, at 9,8=dl,\,!2,!~zb,?6,{7,9}:N,-5:NH,{10,12}://O,-1:*/OH
+------------------------------------------------------------------------------
+Cat:biological;EN:Hypericin;MW:504.44;EXA:1
++
+<30,Ph,{-4,(11,4),(10,12),(9,-4),(19,13),(27,14),(18,24)}=?6,
+ {12,20,22,29,31,33,35}=dl,{16,18,27}=dr,
+ {7,21}://O,{2,6,17,23,25,28}:/OH,{19,26}:/_
++------------------------------------------------------------------------------
+Cat:biological;EN:Camphor;MW:152.23;EXA:1
++
+#1,15,-30,90,90,30,##,&1, at 2,0~si_`1.6,&5,{-1^45,-1^-65}:/_,4://O,5:/_^-45
++------------------------------------------------------------------------------
+Cat:biological;EN:Sparteine;MW:234.3803;EXA:1
++
+<30,?6,3=?6,9=wf,10=wb, at 8,#1,60,60,N,60,##,&10,-3=?6,3:N,4^60:*/H,11^-60:/*H
++------------------------------------------------------------------------------
Cat:biological;EN:Mitomycine C;MW:334.332;EXA:1
+
<30,?6,{3,6}=dl,{2,5}://O,1:/_,-4=?5,-3:N,
@@ -462,7 +476,7 @@
+------------------------------------------------------------------------------
Cat:biological;EN:Reserpine;MW:608.688;EXA:1
+
-<54,Ph,-4=?5,-2=?6,-4=?6,-3=?6,9=dl,11:N,7:NH,10:*/H^-60,{15^-60,16^60}:/*H,
+<54,Ph,-4=?5,{-2,-4,-3}=?6,9=dl,11:N,7:NH,10:*/H^-60,{15^-60,16^60}:/*H,
@20,*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr
+------------------------------------------------------------------------------
Cat:biological;EN:Rotenone;MW:394.423;EXA:1
@@ -497,7 +511,7 @@
+------------------------------------------------------------------------------
Cat:biological;EN:Morphine;MW:285.343;EXA:1
+
-<30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb,
+<30,Ph,{2,-4}=?6,(1,12)=?5[2],-1:O,-1=zb,
@7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH
+------------------------------------------------------------------------------
Cat:biological;EN:Quinine;MW:324.424;EXA:1
@@ -515,7 +529,7 @@
+------------------------------------------------------------------------------
Cat:biological;EN:Lycorine;MW:287.315;EXA:1
+
-<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O,
+<30,Ph,{-4,-2}=?6,{6,(9,12)}=?5,13=dl,8:N,{15,17}:O,
9:/*H^180,10:*/H^60,13:*/OH,14:/*OH
+------------------------------------------------------------------------------
Cat:biological;EN:Ibotenic acid;MW:158.113;EXA:1
@@ -569,27 +583,27 @@
+------------------------------------------------------------------------------
Cat:synthetic;EN:Naphthalene;MW:128.17;EXA:-
+
-<30,Ph,3=Ph1
+<30,Ph,3=Ph
+------------------------------------------------------------------------------
Cat:synthetic;EN:Anthracene;MW:178.23;EXA:-
+
-<30,Ph,3=Ph1,6=Ph1
+<30,Ph,{3,6}=Ph
+------------------------------------------------------------------------------
Cat:synthetic;EN:Phenanthrene;MW:178.23;EXA:-
+
-<30,Ph,4=Ph1,6=Ph1
+<30,Ph,{4,6}=Ph
+------------------------------------------------------------------------------
Cat:synthetic;EN:Naphthacene;MW:228.3;EXA:-
+
-<30,Ph,6=Ph1,3=Ph1,-3=Ph1
+<30,Ph,{6,3,-3}=Ph
+------------------------------------------------------------------------------
Cat:synthetic;EN:Chrysene;MW:228.3;EXA:-
+
-<30,Ph2,6=Ph1,4=Ph1,-4=Ph1
+<30,Ph2,{6,4,-4}=Ph
+------------------------------------------------------------------------------
Cat:synthetic;EN:Pyrene;MW:202.25;EXA:-
+
-<30,Ph2,6=Ph1,4=Ph1,(16,7)=?6[3],-2=dl
+<30,Ph2,{6,4}=Ph,(16,7)=?6[3],-2=dl
+------------------------------------------------------------------------------
Cat:synthetic;EN:Kekulene;MW:600.7;EXA:1
+
@@ -779,7 +793,7 @@
+
<24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60,
@5,#1.04,6,//O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,##,&7,
- {-1,-3,-7}=dl,(-11,-10)=?6[4], at -2,?6,-6=wf,-1=zb,-5=dl,
+ {-1,-3,-7}=dl,(-11,-10)=?6, at -2,?6,-6=wf,-1=zb,-5=dl,
{-1,-6}:O,-3:*/_, at -2,\,*/_,!2,
17:/_,19:/*_, at 18,\,O,!,?6`.7,-1:O,-2:*/_`.5,-4:*/O!`-.5,
@-3,\,O,60,?6`.7,-5:O,-4:*/_`.5,-3:/*NH!`-.5,-2:*/O!`-.5
@@ -804,7 +818,7 @@
Cat:antibiotics;EN:Natamycin;MW:665.733;EXA:1
+
<-90,#1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60,
- 60,60,-60,60,-60,60,-60,60,60,-60,&1,(12,13)=?6[4],##,
+ 60,60,-60,60,-60,60,-60,60,60,-60,&1,(12,13)=?6,##,
{2,4,6,8,20}=dl,11=zb,23:O,-2:/*OH,-3:*/COOH,
18=?3,-1=wb,-2=wf,-1:O,22://O,24:*/_,{14^60,16}:*/OH,
@10,*\,O,90,?6`.7,-3:*/OH`-.5,-5:/*OH`-.5,-4:/*NH2`-.5,-1:O,-2:/*_`.5
@@ -1353,7 +1367,7 @@
+------------------------------------------------------------------------------
Cat:pesticide;EN:Pyroquilon;MW:173.2;EXA:-
+
-<30,Ph,3=?6,10:N,9://O,(11,4)=?5[3]
+<30,Ph,3=?6,10:N,9://O,(11,4)=?5
+------------------------------------------------------------------------------
Cat:pesticide;EN:Vinclozolin;MW:286.108;EXA:-
+
@@ -1970,7 +1984,7 @@
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:1
+
-<30,Ph,3=?6,-3=dl,(2,7)=?6[4],6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_,
+<30,Ph,{3,(2,7)}=?6,9=dl,6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_,
@1,\,|,?6,{1,4}:N,4:/_
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:1
@@ -1983,7 +1997,7 @@
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1
+
-<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,11:O,
+<30,Ph,{3,(2,7)}=?6,9=dl,7:N,11:O,
6:/F,9:/COOH,10://O,13:/_, at 1,\,|,?6,{1,4}:N,4:/_
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:1
@@ -2029,7 +2043,7 @@
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,4}:N,3:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:1
+Cat:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/Cl
+------------------------------------------------------------------------------
@@ -2037,11 +2051,11 @@
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:1
+Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:-
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:1
+Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:-
+
<30,Ph,6:/Cl, at 3,\,Ph,{-2,-4}:N,-1:/!,{-3,-5}:/NH2
+------------------------------------------------------------------------------
@@ -2079,7 +2093,7 @@
+------------------------------------------------------------------------------
Cat:antibacterial;EN:Flumequine;MW:261.225;EXA:-
+
-<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,6:/F,9:/COOH,10://O,13:/_
+<30,Ph,{3,(2,7)}=?6,9=dl,7:N,6:/F,9:/COOH,10://O,13:/_
+------------------------------------------------------------------------------
34;Cat:antibacterial;EN:Sulfanitran;MW:335.334;EXA:-
+
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2021-11-23 22:38:11 UTC (rev 61127)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2021-11-23 22:38:28 UTC (rev 61128)
@@ -1,8 +1,8 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.10.10
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.11.23
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.73
-message "* mcf_exa_soc 2021.10.10";
+input mcf2graph.mf; %%% it must be version 4.74
+message "* mcf_exa_soc 2021.11.23";
message "";
%------------------------------------------------------------------------------
fsize:=(35mm,24mm);
@@ -10,14 +10,14 @@
%%%%sw_frame:=Outside;
tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW";
%------------------------------------------------------------------------------
-%%%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
-%ext(defaultfont:="uhvr8r"; defaultscale:=.6; label.lrt(inf_EN,(-2bp,1.5bp));)
-%sw_output:=Font;
-%ext(defaultfont:="uhvr8r"; defaultscale:=.6;
-%label.lrt(inf_EN&" MW="&cal_MW
-% &"("&decimal(num_MW-scantokens(inf_MW))&")",(-2bp,1.5bp));
-%)
+%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
%------------------------------------------------------------------------------
+%ext(defaultfont:="uhvr8r"; defaultscale:=.3; label.rt(inf_EN,(0,0));)
+%------------------------------------------------------------------------------
+%sw_output:=Font+Info;
+%ext(defaultfont:="uhvr8r"; defaultscale:=.3;
+%label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));)
+%------------------------------------------------------------------------------
if f_MP=0: input mcf_exa_soc-mf.aux; % (metafont) make aux file before typeset
else: % mpost -s ahlength=7 mcf_exa_soc.mf
%------------------------------------------------------------------------------
@@ -33,7 +33,7 @@
beginfont("t:EXA","v+:1") % 'v+:1': select EXA=1
if f_EOF=0: if check(mc)=0: MC(scantokens(mc)) fi fi
endfont
- exitif f_EOF=1; % exit if file end
+ exitif f_EOF=1; % exit if file end
endfor
%******************************************************************************
fi
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2021-11-23 22:38:11 UTC (rev 61127)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2021-11-23 22:38:28 UTC (rev 61128)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.09.20
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.11.23
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
@@ -39,7 +39,9 @@
Author : Akira Yamaji \quad Date : \today \\
Located at : http://www.ctan.org/pkg/mcf2graph \vspace{3mm} \\
\end{center}
-{\small ** use molecular data base file 'mcf\_data\_base.mcf'
+{\small * use molecular data base file 'mcf\_data\_base.mcf' \\
+ ** FM(fm):molecular formula (calculated)
+ * MW(mw):molecular weight (calculated)
\vspace{3mm} \\
%------------------------------------------------------------------------
\noindent%
@@ -51,8 +53,8 @@
\infotovar{\info}%
\begin{picture}(3750,3350)%
\put(20,3000){\footnotesize\bf \EN}%
- \put(20,2750){\labelM MW:\mw { / }FM:\fm}%
- \put(20,2530){\labelM MW:\MW(data){ / }[\the\f at num]}%
+ \put(20,2750){\labelM mw:\mw { / }fm:\fm}%
+ \put(20,2530){\labelM MW:\MW { / }[\the\f at num]}%
\put( 0,0){%
\makebox(3750,2530){%
\ifx\f at ext\@pk{\font\@font=\jobname\@font\char\f at num}%
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2021-11-23 22:38:11 UTC (rev 61127)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2021-11-23 22:38:28 UTC (rev 61128)
@@ -1,13 +1,13 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.10.10
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.11.23
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.73
+input mcf2graph.mf; %% it must be version 4.74
% ** use data base file 'mcf_data_base.mcf'
-message "mcf_man_soc 2021.10.10"; message "";
+message "mcf_man_soc 2021.11.23"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
-%%%%ext(defaultscale:=.5; label.bot(decimal(char_num)&":"&inf_EN,(.5w,0));)
+%%ext(defaultscale:=.5; label.bot(decimal(char_num)&":"&inf_EN,(.5w,0));)
%***********************************************************************
fsize:=(40mm,25mm);
blength:=6mm;
@@ -447,13 +447,13 @@
fmargin:=(2mm,2mm);
sw_numbering:=Bond;
msize:=(1,.9);
- MCat( 0,.5)(<30,?6,3=?6,(11,4)=?6[4],{11,4}=dt,{12--15}=bd_r)
+ MCat( 0,.5)(<30,?6,{3,(11,4)}=?6,{11,4}=dt,{12--15}=bd_r)
add(defaultscale:=0.4; label("(1)",p0);)
msize:=(1,.9);
- MCat(.5,.5)(<30,?6,3=?6,(11,4)=?5[3],{11,4}=dt,{12--14}=bd_r)
+ MCat(.5,.5)(<30,?6,3=?6,(11,4)=?5,{11,4}=dt,{12--14}=bd_r)
add(defaultscale:=0.4; label("(2)",p0);)
msize:=(1,.9);
- MCat( 1,.5)(<30,?6,3=?6,(11,4)=?4[2],{11,4}=dt,{12,13}=bd_r)
+ MCat( 1,.5)(<30,?6,3=?6,(11,4)=?4,{11,4}=dt,{12,13}=bd_r)
add(defaultscale:=0.4; label("(3)",p0);)
endfont
%***********************************************************************
@@ -828,18 +828,18 @@
endfont
%***********************************************************************
beginfont("EN:max_blength")
- fsize:=(60mm,25mm);
+ fsize:=(60mm,20mm);
sw_frame:=sw_frame+Mol;
- max_blength:=6mm;
+ max_blength:=5mm;
MCat(0, .5)(<30,Ph)
max_blength:=8mm;
MCat(.4,.5)(<30,Ph)
- max_blength:=20mm; %<<== default
- MCat(1, .5)(<30,Ph)
+ max_blength:=10mm;
+ MCat(1, .5)(<30,Ph) %<<== default
ext(defaultscale:=0.6; labeloffset:=1bp;
- label.urt("6mm", (0.08w,2bp));
- label.urt("8mm", (0.40w,2bp));
- label.urt("20mm",(0.75w,0.45h));
+ label("5mm", (0.1w,0.5h));
+ label("8mm", (0.42w,0.5h));
+ label("10mm",(0.82w,0.5h));
)
endfont
%***********************************************************************
@@ -1247,7 +1247,7 @@
%***************************************************************************
beginfont("EN:Colchicine","MW:385.41",
%---------------------------------------
- ": <30,Ph,{1,2,6}:/O!,-4=?7,-5=?7, ",
+ ": <30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ",
": {-1,-4,-6}=dl,-2://O,-3:/O!, ",
": @9,\,NH,!,//O,! ")
%---------------------------------------
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2021-11-23 22:38:11 UTC (rev 61127)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2021-11-23 22:38:28 UTC (rev 61128)
@@ -1,9 +1,11 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2021.10.10
+% Molecular Coding Format manual by Akira Yamaji 2021.11.23
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage[pdftex]{graphicx}
\usepackage[pdftex]{hyperref}
+%%%\usepackage[dvipdfmx]{graphicx}
+%%%\usepackage[dvipdfmx]{hyperref}
\usepackage{makeidx}
\makeindex
\hypersetup{colorlinks=true,linkcolor=blue}
@@ -10,15 +12,7 @@
\usepackage{mcf_setup}
\edef\MCFjobname{mcf_man_soc}%
%----------------------------------------------------------------------------
-%%%%\pdfpkresolution=1200
-%----------------------------------------------------------------------------
-%%%%\edef\fext{pk}% **** for proof print (fast, not complete output)
-\edef\fext{mps}% **** for final print (it takes long time)
-%----------------------------------------------------------------------------
-%%%%\edef\fext{png}%
-%%%%\edef\fext{svg}%
-%%%%\edef\fext{eps}%
-%----------------------------------------------------------------------------
+\edef\fext{mps}%
\topmargin=-18mm
\textheight=254mm
\textwidth=168mm
@@ -40,16 +34,9 @@
%----------------------------------------------------------------------------
\makeatletter
%----------------------------------------------------------------------------
-\font\@strufont=\MCFjobname\relax%
-%----------------------------------------------------------------------------
\def\MCFgraph{%
-\ifx\fext\@pk{\@strufont\char\fnum}%
-\else%
\edef\file at name{\MCFjobname-\z at num\fnum.\fext}%
-\setbox\fbox=\hbox{\@strufont\char\fnum}%
-\includegraphics[width=\wd\fbox,height=\ht\fbox]{\file at name}%
-%%%%%%\includegraphics{\file at name}%
-\fi%
+\includegraphics{\file at name}%
\global\advance\fnum\@ne\relax%
}%
%----------------------------------------------------------------------------
@@ -207,7 +194,6 @@
\index{db}%
\index{tm}%
\begin{verbatim}
-
(Double,triple)
a~type : ~~type,a
dm : double middle
@@ -446,14 +432,14 @@
\begin{verbatim}
(Attached 2 bond)
-(4,11)=?6[4] : fuse 4/6 ring to B11..B4
-(4,11)=?5[3] : fuse 3/5 ring to B11..B4
-(4,11)=?4[2] : fuse 2/4 ring to B11..B4
+(4,11)=?6 : fuse 4/6 ring to B11..B4
+(4,11)=?5 : fuse 3/5 ring to B11..B4
+(4,11)=?4 : fuse 2/4 ring to B11..B4
** ?m[n] (4<=m<=6,n=m-2)
-1:<30,?6,3=?6,(11,4)=?6[4]
-2:<30,?6,3=?6,(11,4)=?5[3]
-3:<30,?6,3=?6,(11,4)=?4[2]
+1:<30,?6,3=?6,(11,4)=?6
+2:<30,?6,3=?6,(11,4)=?5
+3:<30,?6,3=?6,(11,4)=?4
\end{verbatim}
\MCFgraph
\vspace{-3mm}%
@@ -676,7 +662,7 @@
\MCFgraph
%-----------------------------------------------------------------------------
\subsubsection{Serial number}
-\index{--}%
+\index{\-\-}%
\begin{verbatim}
6--10 : 6,7,8,9,10
<30,!14,{2,6--10,14}:/_~bd_r`0.5
@@ -1420,7 +1406,7 @@
\begin{verbatim}
beginfont("EN:Colchicine","MW:385.41",
%-------------------------------------
- ": <30,Ph,{1,2,6}:/O!,-4=?7,-5=?7, ",
+ ": <30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ",
": {-1,-4,-6}=dl,-2://O,-3:/O!, ",
": @9,\,NH,!,//O,! ")
%-------------------------------------
@@ -1574,11 +1560,15 @@
\subsection{Molecular data base file}
\begin{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.04.18
+% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.11.14
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% tag1:var1;tag2:var2;tag3:var3 ....
-% first character of line '%' comment out
-% first character of line '+' begin MCF , end MCF
+% tag1:var1;tag2:var2;tag3:var3 .....
+% first character of line "%" comment out
+% first character of line "+" begin MCF
+% first string of line "+-" end MCF
+% first string of line "%-" end header
+% Cat = Category
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%------------------------------------------------------------------------------
Cat:biological;EN:Adenine;MW:135.13
+
@@ -1624,10 +1614,6 @@
+
<30,!17,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:Linoleic acid;MW:280.45
-+
-<30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr
-+------------------------------------------------------------------------------
\end{verbatim}
%------------------------------------------------------------------------------
\noindent%
@@ -1674,12 +1660,12 @@
+------------------------------------------------------------------------------
Cat:biological;EN:Lycorine;MW:287.315;EXA:1
+
-<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O,
+<30,Ph,{-4,-2}=?6,{6,(9,12)}=?5,13=dl,8:N,{15,17}:O,
9:/*H^180,10:*/H^60,13:*/OH,14:/*OH
+------------------------------------------------------------------------------
Cat:biological;EN:Morphine;MW:285.343;EXA:1
+
-<30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb,
+<30,Ph,{2,-4}=?6,(1,12)=?5[2],-1:O,-1=zb,
@7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH
+------------------------------------------------------------------------------
Cat:biological;EN:Piperine;MW:285.343;EXA:1
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2021-11-23 22:38:11 UTC (rev 61127)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2021-11-23 22:38:28 UTC (rev 61128)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.10.10
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.11.23
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.73
+% ** mcf2graph.mf must be version 4.74
% ** use mcf_data_base.mcf
\documentclass{article}
%------------------------------------------------------------------------------
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2021-11-23 22:38:11 UTC (rev 61127)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2021-11-23 22:38:28 UTC (rev 61128)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.72 Copyright (c) 2013-2021 Akira Yamaji
+% mcf2graph ver 4.74 Copyright (c) 2013-2021 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,
@@ -38,7 +38,7 @@
% Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message "* This is mcf2graph ver 4.73 2021.10.10";
+message "* This is mcf2graph ver 4.74 2021.11.23";
%-------------------------------------------------------------------------------------------------
newinternal cntA,cntB,cntM,minX,minY,maxX,maxY,sftX,sftY,com,par,envT,envB,lenT,lineT,angT,rotT,
crR,nA,nB,nC,nD,nE,nF,nS,nL,nR,nU,nP,xpos,ypos,markA,markB,saveA,saveB,bondL;
@@ -65,9 +65,9 @@
%-------------------------------------------------------------------------------------------------
a_prn_s:=ASCII("("); a_prn_e:=ASCII(")"); a_brc_s:=ASCII("{"); a_brc_e:=ASCII("}");
a_brk_s:=ASCII("["); a_brk_e:=ASCII("]"); a_cmm:=ASCII(","); a_equ:=ASCII("=");
-a_ast:=ASCII("*"); a_sls:=ASCII("/"); a_gtn:=ASCII("<"); a_ltn:=ASCII(">"); a_and:=ASCII("&");
-a_dol:=ASCII("$"); a_hsh:=ASCII("#"); a_hat:=ASCII("^"); a_tld:=ASCII("~"); a_bqt:=ASCII("`");
-a_cln:=ASCII(":"); a_amk:=ASCII("@"); a_zero:=ASCII("0"); a_nine:=ASCII("9"); a_qut:=ASCII("'");
+a_ast:=ASCII("*"); a_sls:=ASCII("/"); a_gtn:=ASCII("<"); a_ltn:=ASCII(">"); a_and:=ASCII("&");
+a_dol:=ASCII("$"); a_hsh:=ASCII("#"); a_hat:=ASCII("^"); a_tld:=ASCII("~"); a_bqt:=ASCII("`");
+a_cln:=ASCII(":"); a_amk:=ASCII("@"); a_zero:=ASCII("0"); a_nine:=ASCII("9"); a_qut:=ASCII("'");
a_bar:=ASCII("|"); a_plus:=ASCII("+"); a_minus:=ASCII("-");
%--------------------------------------------------------------------------------------------------
let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif;
@@ -101,25 +101,30 @@
mpfont:="uhvr8r";
atomfont:=defaultfont:="";
%--default ahangle=45---------------------------------------------------------------------
- if ahangle=0: outputformat:="eps"; % eps format(.mps)
- elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi)
- elseif ahangle=11: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi)
- elseif ahangle=2: outputformat:="svg"; % svg format
- elseif ahangle=3: outputformat:="eps"; % eps format(.eps)
- elseif ahangle=45: outputformat:="eps"; % eps format(.mps) *default
+ if ahangle=0: outputformat:="eps"; % eps format(.mps)
+ ef ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi)
+ ef ahangle=11: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi)
+ ef ahangle=2: outputformat:="svg"; % svg format
+ ef ahangle=3: outputformat:="eps"; % eps format(.eps)
+ ef ahangle=45: outputformat:="eps"; % eps format(.mps) *default
fi
%--default ahlength=4---------------------------------------------------------------------
- if ahlength=1: sw_output:=Info; % output aux file
- elseif ahlength=2: sw_output:=Info+Table; % output aux file(Table mode)
- elseif ahlength=3: sw_output:=Report; % output report
- elseif ahlength=4: sw_output:=Font; % *default
- elseif ahlength=5: sw_output:=MOL2k; % output MOL(V2000)
- elseif ahlength=6: sw_output:=MOL3k; % output MOL(V3000)
- elseif ahlength=7: sw_output:=Mfont; % output aux mf
- elseif ahlength=8: sw_output:=Mcode+Info; % output aux data-base
+ if ahlength=1: sw_output:=Info; % output aux file
+ ef ahlength=2: sw_output:=Info+Table; % output aux file(Table mode)
+ ef ahlength=3: sw_output:=Report; % output report
+ ef ahlength=4: sw_output:=Font; % *default
+ ef ahlength=5: sw_output:=MOL2k; % output MOL(V2000)
+ ef ahlength=6: sw_output:=MOL3k; % output MOL(V3000)
+ ef ahlength=7: sw_output:=Mfont; % output aux mf
+ ef ahlength=8: sw_output:=Mcode+Info; % output aux data-base
fi
%-- default bboxmargin=2------------------------------------------------------------------
- if bboxmargin=1: proc_end:=1; fi % output first font only
+ if bboxmargin=1: proc_end:=1; % output first font only
+ ef bboxmargin=3: ext(defaultfont:="uhvr8r"; defaultscale:=.3; label.rt(inf_EN,(0,0));)
+ ef bboxmargin=4: sw_output:=Font+Info;
+ ext(defaultfont:="uhvr8r"; defaultscale:=.3;
+ label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));)
+ fi
%--default labeloffset=3------------------------------------------------------------------
if labeloffset=1: defaultfont:=mpfont; % mpost label
elseif labeloffset=2: defaultfont:=atomfont:=mpfont; % mpost label,atom
@@ -192,9 +197,9 @@
%--------------------------------------------------------------------------------------------------
fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5);
%==================================================================================================
+bboxmargin:=0; % 2bp => 0
ahangle:=45;
ahlength:=4bp;
-bboxmargin:=2bp;
defaultsize:=8bp;
defaultscale:=1;
labeloffset:=3bp;
@@ -586,16 +591,52 @@
nCP:=0;
if numeric b::
if (b>=si)and(b<=bd_):: CPe(a)(_set_line,b)
- elseif (b>=?3)and(b<=?20)::
- if a>=parts_int_start:: for i==1 upto cntD[a]:: fuse_ring(parD[a][i],b-?3+3) endfor
- else:: fuse_ring(a,b-?3+3)
+ elseif ((b>=?3)and(b<=?20))or(b==Ph1)or(b==Ph2)::
+ if numeric a::
+ if a>=parts_int_start::
+ for i==1 upto cntD[a]::
+ if comD[a][i]==_numeric::
+ if b==Ph1::
+ fuse_ring(parD[a][i],6)
+ CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl)
+ ef b==Ph2::
+ fuse_ring(parD[a][i],6)
+ CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl)
+ CP(_set_adr,-5) CP(_set_line,dl)
+ else::
+ fuse_ring(parD[a][i],b-?3+3)
+ fi
+ else::
+ if b==?6:: fuse_ring_bonds((comD[a][i],parD[a][i]),parD[?6[4]][1],comD[?6[4]][2])
+ ef b==?5:: fuse_ring_bonds((comD[a][i],parD[a][i]),parD[?5[3]][1],comD[?5[3]][2])
+ ef b==?4:: fuse_ring_bonds((comD[a][i],parD[a][i]),parD[?4[2]][1],comD[?4[2]][2])
+ fi
+ fi
+ endfor
+ else::
+ if b==Ph1::
+ fuse_ring(a,6) CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl)
+ ef b==Ph2::
+ fuse_ring(a,6) CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl)
+ CP(_set_adr,-5) CP(_set_line,dl)
+ else::
+ fuse_ring(a,b-?3+3)
+ fi
+ fi
+ ef pair a::
+ if b==?6:: fuse_ring_bonds(a,parD[?6[4]][1],comD[?6[4]][2])
+ ef b==?5:: fuse_ring_bonds(a,parD[?5[3]][1],comD[?5[3]][2])
+ ef b==?4:: fuse_ring_bonds(a,parD[?4[2]][1],comD[?4[2]][2])
+ ef b==Ph1::
+ fuse_ring_bonds(a,parD[?6[4]][1],comD[?6[4]][2])
+ CP(_set_adr,-1) CP(_set_line,dl) CP(_set_adr,-3) CP(_set_line,dl)
+ ef b==Ph2::
+ fuse_ring_bonds(a,parD[?6[4]][1],comD[?6[4]][2])
+ CP(_set_adr,-2) CP(_set_line,dl) CP(_set_adr,-4) CP(_set_line,dl)
+ fi
fi
- elseif b==Ph1:: fuse_ring(a,6) CP(_set_adr,-2) CP(_set_line,dl)
- CP(_set_adr,-4) CP(_set_line,dl)
- elseif b==Ph2:: fuse_ring(a,6) CP(_set_adr,-1) CP(_set_line,dl)
- CP(_set_adr,-3) CP(_set_line,dl) CP(_set_adr,-5) CP(_set_line,dl)
- elseif comD[b][1]==_fuse::
- if comD[b][2]<=6:: fuse_ring_bonds(a,parD[b][1],comD[b][2])
+ ef comD[b][1]==_fuse::
+ if comD[b][2]<=6:: fuse_ring_bonds(a,parD[b][1],comD[b][2])
elseif (comD[b][2]>=11)and(comD[b][2]<=15):: fuse_ring_size(a,parD[b][1],comD[b][2])
fi
fi
@@ -945,16 +986,18 @@
%-draw atom-----------------------------------------------------------------------------------
if sw_numbering=0: for i=1 upto cntA: draw_atom(i); endfor fi
%-draw add to atom----------------------------------------------------------------------------
- for i=1 upto cntA:
- if addA[i]<>0:
- nA:=angX[i]+add_rot[i]; nC:=nA mod 90;
- if numS[i]=0: nB:=.5atom_wd;
- else: nB:=.85wdA[i]+iif(nC<45,sind(nC),cosd(nC))*.5wdA[i];
+ if (not scan_bit(sw_numbering,Atom))and(not scan_bit(sw_numbering,Bond)):
+ for i=1 upto cntA:
+ if addA[i]<>0:
+ nA:=angX[i]+add_rot[i]; nC:=nA mod 90;
+ if numS[i]=0: nB:=.5atom_wd;
+ else: nB:=.85wdA[i]+iif(nC<45,sind(nC),cosd(nC))*.5wdA[i];
+ fi
+ temp_p:=sfrt(posA[i]-(.35atom_wd,.35atom_wd),nB,nA);
+ draw_char(temp_c,temp_p,atom_wd,bond_pen_wd*ratio_char_bond,0);
fi
- temp_p:=sfrt(posA[i]-(.35atom_wd,.35atom_wd),nB,nA);
- draw_char(temp_c,temp_p,atom_wd,bond_pen_wd*ratio_char_bond,0);
- fi
- endfor
+ endfor
+ fi
%-draw bond-----------------------------------------------------------------------------------
for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i); fi endfor
for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i); fi endfor
More information about the tex-live-commits
mailing list.