texlive[42515] Master/texmf-dist: mcf2graph (15nov16)
commits+karl at tug.org
commits+karl at tug.org
Tue Nov 15 23:46:47 CET 2016
Revision: 42515
http://tug.org/svn/texlive?view=revision&revision=42515
Author: karl
Date: 2016-11-15 23:46:47 +0100 (Tue, 15 Nov 2016)
Log Message:
-----------
mcf2graph (15nov16)
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_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_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/metapost/mcf2graph/mcf2graph.mf
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2016-11-15 08:23:46 UTC (rev 42514)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2016-11-15 22:46:47 UTC (rev 42515)
@@ -1,6 +1,10 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2016-11-05
+ Changelog of mcf2graph software package by Akira Yamaji 2016-11-15
*******************************************************************************
+[ver. 4.05 / 2016-11-15]
+ -improve molecular checklist
+ -update MCF syntax manual
+
[ver. 4.04 / 2016-11-05]
-improve clipping mode
-update MCF syntax manual
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2016-11-15 08:23:46 UTC (rev 42514)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2016-11-15 22:46:47 UTC (rev 42515)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.04 2016-11-05
+ version : 4.05 2016-11-15
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2016-11-15 08:23:46 UTC (rev 42514)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2016-11-15 22:46:47 UTC (rev 42515)
@@ -1,10 +1,11 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2016.10.19
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2016.11.15
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
input mcf2graph.mf; %%% it must be version 4.02 or later
%-------------------------------------------------------------------------
font_wd#:=33mm#;
font_ht#:=24mm#;
+max_bond_length#:=5mm#;
%-------------------------------------------------------------------------
sw_auxout:=1;
sw_font_frame:=0;
@@ -26,152 +27,152 @@
%%%% sw_MOLout:=1;
%%%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
%**************************************************************************
-beginfont("EN:Acetamiprid")
- MCf(<30,Ph,4\,!,NH,!,!~dr,N,!,CN)
+beginfont("EN:Acetamiprid","MW:222.676")
+ MCf(<30,Ph,2:N,1:/Cl,4\,!,N,/Me,!,/Me,!~dr,N,!,CN)
endfont
%***************************************************************************
-beginfont("EN:Imidacloprid")
- MCf(<30,Ph,1:N,6:/Cl,3\,!,|,?5,1:N,3:NH,2\\,!,NO2)
+beginfont("EN:Imidacloprid","MW:255.662")
+ MCf(<30,Ph,1:N,6:/Cl,3\,!,|,?5,2=dl,1:N,3:N,2\,NH,!,NO2)
endfont
%***************************************************************************
-beginfont("EN:Thiamethoxam")
- MCf(<30,?6,@(4,6)N,2:O,6:/Me,5\\,!,NO2,4\,!,|,?5,$(1,3)dl,3:N,5:S,4:/Cl)
+beginfont("EN:Thiamethoxam","MW:291.71")
+ MCf(<30,?6,@(4,6)N,2:O,6:/Me,5\\,N,!,NO2,4\,!,|,?5,$(1,3)dl,3:N,5:S,4:/Cl)
endfont
%***************************************************************************
-beginfont("EN:Tebufenozide")
+beginfont("EN:Tebufenozide","MW:352.478")
MCf(<30,Ph,6:/Et,3\,//O,!,NH,!,N,/tBu,!,//O,!,|,Ph,@(3,5)/Me)
endfont
%***************************************************************************
-beginfont("EN:Pyridaphenthion")
+beginfont("EN:Pyridaphenthion","MW:340.334")
MCf(<-30,!2,O,!,P,//S,/OEt^160>rl,!,O,!,|,?6,$(1,5)dl,@(2,3)N,4://O,3:/Ph)
endfont
%***************************************************************************
-beginfont("EN:Fenitrothion")
+beginfont("EN:Fenitrothion","MW:277.231")
MCf(<30,!,O,!,P,//S,/OMe^160,!,O,!,|,Ph,3:/Me,4:/NO2)
endfont
%***************************************************************************
-beginfont("EN:Permethrin")
+beginfont("EN:Permethrin","MW:391.288")
MCf(<-30,?3,2^-35:*/Me,2^35:/*Me,1\,!~dl,/Cl,!,Cl,
3\,//O,!,O,!2,|,Ph,3\,O,-60,Ph)
endfont
%***************************************************************************
-beginfont("EN:Bensultap")
+beginfont("EN:Bensultap","MW:431.598")
MCf(<30,Ph,4\,SOO,!,S,!2,N,/Me,!2,S,!,SOO,!,Ph)
endfont
%***************************************************************************
-beginfont("EN:Azoxystorbin")
+beginfont("EN:Azoxystorbin","MW:403.394")
MCf(<30,Ph,2:/OH,3\,O,!,|,Ph,@(4,6)N,3\,O,!,|,Ph,2\,/OMe,!,//O,!,O,!)
endfont
%***************************************************************************
-beginfont("EN:Isoprothiolane")
+beginfont("EN:Isoprothiolane","MW:290.392")
MCf(<30,!,/Me,!,O,!,//O,|,!2,//O,!,O,!,/Me,!,2\\,|,?5,@(2,5)S)
endfont
%***************************************************************************
-beginfont("EN:Etridiazole")
+beginfont("EN:Etridiazole","MW:247.518")
MCf(<18,?5,$(1,3)dl,@(2,4)N,5:S,1:/OEt,3:/CCl3)
endfont
%***************************************************************************
-beginfont("EN:Oxine-Copper")
+beginfont("EN:Oxine-Copper","MW:351.852")
MCf(Ph,4:N,5=Ph,-4\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,
||,4*,&12~vf,23*,&12~vf)
endfont
%***************************************************************************
-beginfont("EN:Captan")
- MCf(<12,?6,6=dl,3=?5,2:N,@(7,9)//O,8\,S,!,CCl3)
+beginfont("EN:Captan","MW:300.578")
+ MCf(<12,?6,6=dl,3=?5,8:N,@(7,9)//O,8\,S,!,CCl3)
endfont
%***************************************************************************
-beginfont("EN:Chlorothalonil")
+beginfont("EN:Chlorothalonil","MW:265.902")
MCf(<30,Ph,@(1,2,4,6)/Cl,@(3,5)/CN)
endfont
%***************************************************************************
-beginfont("EN:Tetraconazole")
+beginfont("EN:Tetraconazole","MW:372.145")
MCf(<-6,
?5,$(2,5)d,@(1,2,4)N,4\,!3,O,!,/F^35,/F^-35,!,CF2,#7\,|,Ph,@(4,6)/Cl)
endfont
%***************************************************************************
-beginfont("EN:Endosulfan");
+beginfont("EN:Endosulfan","MW:406.904");
MCf(<26,?7,7=?6[13],11*,208~wf`1.45,&8~wb,10=dl,@(3,5)O,4:S,4://O,
@(8,9,10,11,12^-210,12^-150)/Cl)
endfont;
%***************************************************************************
-beginfont("EN:Flutolanil")
+beginfont("EN:Flutolanil","MW:323.315")
MCf(<30,Ph,2:/CF3,3\,//O,!,NH,!,|,Ph,6:/OiPr)
endfont
%***************************************************************************
-beginfont("EN:Propiconazole")
- MCf(<-6,?5,$(2,5)d,@(1,3,4)N,4\,!2,|,Ph,@(4,6)/Cl,#7\,|,?5,@(2,5)O,3:/Bu^24)
+beginfont("EN:Propiconazole","MW:342.22")
+ MCf(<-6,?5,$(2,5)d,@(1,3,4)N,4\,!2,|,Ph,@(4,6)/Cl,#7*,|,?5,@(2,5)O,3:/Bu^24)
endfont
%***************************************************************************
-beginfont("EN:Pencycuron")
+beginfont("EN:Pencycuron","MW:328.84")
MCf(<30,Ph,6:/Cl,3\,!,N,/?6,!,//O,!,NH,!,Ph)
endfont
%***************************************************************************
-beginfont("EN:Asulam")
+beginfont("EN:Asulam","MW:230.238")
MCf(<30,Ph,6:/NH2,3\,SOO,!,NH,!,//O,!,O,!)
endfont
%***************************************************************************
-beginfont("EN:Oxadixyl")
+beginfont("EN:Oxadiargyl","MW:341.19")
MCf(<30,Ph,@(1,3)/Cl,4\,|,?5,2=dl,@(1,2)N,4:O,5://O,-3:/tBu,#6\,O,!2,!~tm)
endfont
%***************************************************************************
-beginfont("EN:Oxaziclomefone")
+beginfont("EN:Oxaziclomefone","MW:376.277")
MCf(<30,?6,4:N,2:O,1:/Me,5://O,6:/Ph,4\,/Me^35,/Me^-35,!,|,Ph,@(3,5)/Cl)
endfont
%***************************************************************************
-beginfont("EN:Cafenstrole")
+beginfont("EN:Cafenstrole","MW:350.437")
MCf(<30,Ph,@(2,4,6)/Me,3\,SOO,!,|,?5,$(2,5)d,@(2,4,5)N,4\,!,N,/Me,!2)
endfont
%***************************************************************************
-beginfont("EN:Cyclosulfamuron")
+beginfont("EN:Cyclosulfamuron","MW:421.428")
MCf(<30,
Ph,5\,//O,!,?3,4\,NH,!,SOO,!,NH,!,//O,!,NH,!,|,Ph,@(2,6)N,@(3,5)/OMe)
endfont
%***************************************************************************
-beginfont("EN:Napropamide")
+beginfont("EN:Napropamide","MW:271.36")
MCf(<-30,Ph,3=Ph,10\,O,!,/Me^35,/Me^-35,!,//O,!,N,/Et,!)
endfont
%***************************************************************************
-beginfont("EN:Pyributicarb")
+beginfont("EN:Pyributicarb","MW:330.446")
MCf(<30,Ph,5:/tBu,3\,//O,!,S,!,N,/Me,!,|,Ph,@(5,6)/Me,3:/OMe)
endfont
%***************************************************************************
-beginfont("EN:Propyzamide")
+beginfont("EN:Propyzamide","MW:256.126")
MCf(<30,Ph,@(1,5)/Cl,3\,//O,!,NH,!,/Me^35,/Me^-35,!,!~tm)
endfont
%***************************************************************************
-beginfont("EN:Pendimethalin")
+beginfont("EN:Pendimethalin","MW:281.312")
MCf(<30,Ph,@(1,2)/Me,6:/Cl,@(3,5)/NO2,4\,NH,!,/Et,!2)
endfont
%***************************************************************************
-beginfont("EN:Benfluralin")
+beginfont("EN:Benfluralin","MW:335.283")
MCf(<30,Ph,@(1,3)/NO2,5:/CF3,2\,N,/Et,!4)
endfont
%***************************************************************************
-beginfont("EN:Trinexapac-ethyl")
+beginfont("EN:Trinexapac-ethyl","MW:252.266")
MCf(<30,?6,@(2,4)//O,6:/COOEt,3\\,/OH,!,?3)
endfont
%***************************************************************************
-beginfont("EN:Buprofezin")
+beginfont("EN:Buprofezin","MW:305.44")
MCf(<-30,?6,@(1,5)N,3:S,6://O,5:/tBu,4\\,N,!,tBu,1:/Ph)
endfont
%***************************************************************************
-beginfont("EN:Tricyclazole")
+beginfont("EN:Tricyclazole","MW:189.236")
MCf(<30,Ph,2:/Me,|,-4=?5,1:N,3:S,|,-3=?5,$(2,4)dl,@(2,3)N)
endfont
%***************************************************************************
-beginfont("EN:Phthalide")
+beginfont("EN:Phthalide","MW:134.134")
MCf(<30,Ph,@(1,2,5,6)/Cl,|,-4=?5,2:O,3://O)
endfont
%***************************************************************************
-beginfont("EN:Probenazole")
+beginfont("EN:Probenazole","MW:223.246")
MCf(<12,Ph,|,-4=?5,1:SOO,2:N,3\,O,!2,!~dr)
endfont
%***************************************************************************
-beginfont("EN:Simetryn")
+beginfont("EN:Simetryn","MW:213.303")
MCf(<30,Ph,@(2,4,6)N,5:/SMe,@(1,3)/NHEt)
endfont
%***************************************************************************
-beginfont("EN:Rifampicin")
+beginfont("EN:Rifampicin","MW:822.953")
MCf(<30,
Ph,6:/Me^30,5:/OH,|,-6=?5,1:O,3://O,2:/*Me^60,|,-8=?6,@(2,4)d,@(1,4)/OH,
{,``1,-2\,NH,60,//O,-60,/Me,60~dl,60,60~dl,-60,
@@ -187,19 +188,19 @@
#5\*,60,O,!,#14\*^-25,//O,!,O,!)
endfont
%***************************************************************************
-beginfont("EN:Ampicillin")
+beginfont("EN:Ampicillin","MW:349.405")
MCf(<45,?4,-3=?5,2:N,7:S,
@(3^45,4^-45)/*H,1://O^15,5:/*COOH^-18,@(6^35,6^-35)/Me,
,4*\^75,NH,!,//O,!,/*NH2,!,Ph)
endfont
%***************************************************************************
-beginfont("EN:Validamycin")
+beginfont("EN:Validamycin","MW:497.494")
MCf(<30,?6,@(5,6)/OH,3\,-60,OH,
#4\,O,-60,|,?6,2:O,@(3,4,5,6)/OH,
#1\,NH,!,|,?6,2=d,@(4,5,6)/OH,-4\,!,OH)
endfont
%**************************************************************************
-beginfont("EN:Oceltamivir")
+beginfont("EN:Oceltamivir","MW:312.41")
MCf(<30,?6,3=dl,1:/NH2,3:/COOEt,6:/NHCOMe,5\~zf,O,!,/Et,!2)
endfont
%***************************************************************************
@@ -208,7 +209,7 @@
#3*\^6,!~dl,!3,O,0,Ph,#8*,|,?5,@(1,4)O,#4\*^-6,!,30~dl,30,!3,COOH)
endfont
%***************************************************************************
-beginfont("EN:Chlorophyll a")
+beginfont("EN:Chlorophyll a","MW:893.509")
MCf(<54,{,``1,?5,$(2,5)dl,4:N,3\,54~dl,|,?5,$(2,4)dl,5:N,
-2\,54~dl,|,?5,2=d,5:N,-2\~dl,54,|,?5,5=d,5:N,-2\~dl,,
-1*,24,/*COOMe^15,72,//O,,},
@@ -217,36 +218,36 @@
#21*,-6~wf,!2,//O,!,O,!2,!~dl,|,!13,@(1,5,9,13)/Me)
endfont
%**************************************************************************
-beginfont("EN:Gibberellin A3");
+beginfont("EN:Gibberellin A3","MW:346.379");
MCf(<18,?5,3=?7,5=?6[12],8*,160`1.3,&3,13=dl,6=wf,8=wb,
5*,40~zf`1,O,50,//O^180,&14~zb,
2:/COOH,7://Me,13:*/OH,8:/*OH,14:*/Me,@(1^60,4^60)*/H)
endfont;
%**************************************************************************
-beginfont("EN:Cholesterol")
+beginfont("EN:Cholesterol","MW:386.664")
MCf(<30,?6,$(-4,-2)?6,-4=?5,7=dl,
1:*/OH,@(4,12)*/Me^60,
10:/*H^180,@(11,-1)/*H^-60,9:*/H^60,-1\^17,/*Me,!4,/Me,!)
endfont
%***************************************************************************
-beginfont("EN:Lycorine")
+beginfont("EN:Lycorine","MW:287.315")
MCf(<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,@(15,17)O,
9:/*H^180,10:*/H^60,13:*/OH,14:/*OH)
endfont
%**************************************************************************
-beginfont("EN:Tetrodotoxine")
+beginfont("EN:Tetrodotoxine","MW:319.27")
MCf({,``1,<60,-90,60,-30`1.15,150,60,,#3*,-135,60,-30`1.15,150,,
#10\,O,60`1.33,60,~si_,#8*,-15~si_,O,,},#9*,45,-60,OH,1^120://NH,
@(5~zf^-15,7,9^-75,12,13~zf)/OH,@(2,6^180)NH)
endfont
%***************************************************************************
-beginfont("EN:beta-Carotene")
+beginfont("EN:beta-Carotene","MW:536.888")
MCf(<30,?6,3=dl,@(3,5^35,5^-35)/Me,
4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr,@(3,7,12,16)/Me,
|,?6,6=dl,@(6,2^35,2^-35)/Me)
endfont
%**************************************************************************
-beginfont("EN:alfa-Tocopherol")
+beginfont("EN:alfa-Tocopherol","MW:430.717")
MCf(<30,Ph,3=?6,7:O,@(1,2,5)/Me,8:/*Me^60,6:/OH,8\,|,!12,@(4,8)/*Me,12:/Me)
endfont
%**************************************************************************
@@ -254,7 +255,7 @@
MCf(<30,Ph,3=?6,9\,Ph,9=dl,10:O,7://O,@(2,6,8,13,14)/OH)
endfont
%***************************************************************************
-beginfont("EN:Limonin")
+beginfont("EN:Limonin","MW:470.518")
MCf(<30,?6,$(-3,-4)?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,
@(13,15,17,20)O,@(3,12,21)//O,
@(4~wf^60,8~zf^60,18^35,18^-35)/Me,@(1^60,5^180,16^60)/*H,
@@ -261,43 +262,43 @@
14\*,|,?5,$(1,4)dl,3:O)
endfont
%**************************************************************************
-beginfont("EN:Cromolyn")
+beginfont("EN:Cromolyn","MW:468.37")
MCf(<30,Ph,|,-1=?6,3=dl,1:O,4://O,2:/COOH,
#2\,O,!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH)
endfont
%**************************************************************************
-beginfont("EN:Emetine")
+beginfont("EN:Emetine","MW:480.649")
MCf(<30,Ph,$(-4,-4)?6,8:N,@(1,6)/OMe,-2:/*Et,@(7^-60,12^-60)/*H,
-3\,!~zb,<-60,|,?6,5=d,2:NH,-6^-60:*/H,|,-2=?6,$(2,4)dl)
endfont
%***************************************************************************
-beginfont("EN:Colchicine")
+beginfont("EN:Colchicine","MW:399.443")
MCf(<30,Ph,@(1,2,6)/OMe,-4=?7,-5=?7,$(-1,-4,-6)dl,-2://O,-3:/OH,
9\,NH,!,//O,!)
endfont
%***************************************************************************
-beginfont("EN:Caffeine")
+beginfont("EN:Caffeine","MW:194.194")
MCf(<30,?6,3=d,@(2,6)N,@(2,6)/Me,@(1,5)//O,|,-4=?5,2=dl,@(1,3)N,3:/Me)
endfont
%**************************************************************************
-beginfont("EN:Acronycine")
+beginfont("EN:Acronycine","MW:321.376")
MCf(<30,Ph,|,-4=?6,1:N,4://O,,1:/Me,-3=Ph2,-1:/OMe,
|,-4=?6,2=d,4:O,-2^-35:/Me,-2^35:/Me)
endfont
%***************************************************************************
-beginfont("EN:Ibotenic acid")
+beginfont("EN:Ibotenic acid","MW:158.113")
MCf(<18,?5,4=d,3:O,2:NH,1://O,4\^-24,/NH2,!,COOH)
endfont
%**************************************************************************
-beginfont("EN:Piperine")
+beginfont("EN:Piperine","MW:285.343")
MCf(<30,Ph,|,-1=?5,@(1,3)O,#4\,!~dr,!,!~dr,!,//O,!,|,?6,1:N)
endfont
%***************************************************************************
-beginfont("EN:Febrifugine")
+beginfont("EN:Febrifugine","MW:301.346")
MCf(<30,Ph,|,-4=?6,2=d,@(1,3)N,4://O,#9\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH)
endfont
%***************************************************************************
-beginfont("EN:Mitomycine C")
+beginfont("EN:Mitomycine C","MW:334.332")
MCf(<30,?6,$(3,6)dl,@(2,5)//O,1:/Me,|,-4=?5,1:N,
#6:/NH2,|,-3=?5,|,-2=?3,-1=wb,-2=wf,-1:NH,
#8:/*OMe^35,#9\`1^17.9,!,O,!,//O,!,NH2)
@@ -308,15 +309,15 @@
10\*,Ph,@(-2,-3,-4)/OMe,#13:/*OH,@(#11~wf^-60,#12~zf^60)/H)
endfont;
%***************************************************************************
-beginfont("EN:Warfarin");
+beginfont("EN:Warfarin","MW:308.333");
MCf(<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,8\,/Ph`1,60,!,//O,!)
endfont;
%***************************************************************************
-beginfont("EN:Genistein");
+beginfont("EN:Genistein","MW:270.24");
MCf(<30,Ph,3=?6,10:O,@(2,6)/OH,9://O,8\,Ph,-3:/OH)
endfont;
%***************************************************************************
-beginfont("EN:Baicalein");
+beginfont("EN:Baicalein","MW:270.24");
MCf(<30,Ph,3=?6,10:O,@(1,2,6)/OH,9://O,8\,Ph)
endfont;
%***************************************************************************
@@ -324,7 +325,7 @@
MCf(<30,Ph,3=?6,9=d,10:O,@(1,2,6)/OH,7://O,-2\,Ph)
endfont;
%***************************************************************************
-beginfont("EN:Reserpine");
+beginfont("EN:Reserpine","MW:608.688");
MCf(<54,Ph,-4=?5,-2=?6,-4=?6,-3=?6,9=dl,11:N,7:NH,10:*/H^-60,
@(15^-60,16^60)/*H,
#20*\,O,!,//O,!,|,Ph,@(-2,-3,-4)/OMe,@(#1,#19~zf>rl)/OMe,
@@ -331,17 +332,17 @@
#18*\,//O,!,O,!)
endfont;
%***************************************************************************
-beginfont("EN:Rotenone");
+beginfont("EN:Rotenone","MW:394.423");
MCf(<-60,?5,$(-3,-2,-3,-4)?6,$(7,9,-2,-4)dl,$(3,17)dr,
@(2,13,16)O,10://O,@(11^-60,12^60)*/H,@(-2,-3)/OMe,1*\,/Me,!~dl)
endfont;
%***************************************************************************
-beginfont("EN:Pyrethrin I");
+beginfont("EN:Pyrethrin I","MW:328.452");
MCf(<30,?3,@(3^35~wf,3^-35~zf)/Me,1*\,!~dl,iPr,
2\*,//O,!,O,-36~zb,|,?5,-2=d,-1:/Me,-3://O,-2\,!4,$(-1,-3)dl)
endfont;
%***************************************************************************
-beginfont("EN:Erythromycin");
+beginfont("EN:Erythromycin","MW:733.937");
MCf(<30,{,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,},&1,
14:O,13:/*Et,@(1,9)//O,@(2,10)*/Me,@(4,6^-35,8,12^35)/*Me,
@(6^35,11,12^-35)*/OH,
@@ -349,7 +350,7 @@
#5\*^30`1.7,O,!,|,?6`.7,6:O,5:/Me,2:/OH,3:/NMeMe)
endfont;
%**************************************************************************
-beginfont("EN:Paclitaxel")
+beginfont("EN:Paclitaxel","MW:853.918")
MCf(?6,5=d,3*,{,``1,36,45,45,45,45,},,-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O,
@(4^35,4^-35,6)/Me,@(3^-60,15)*/OH,8:/*H^-60,9:*/Me^60,10://O,
#1\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
@@ -356,32 +357,32 @@
#7\*,O,-45,//O,60,Ph,#11*\,O,-60,//O,60,#12\*^-15,O,60,//O,-60)
endfont
%**************************************************************************
-beginfont("EN:Mevastatin")
+beginfont("EN:Mevastatin","MW:390.52")
MCf(<30,?6,2=d,4:*/H^60,|,-4=?6,2=dl,9:*/Me,
#10*\,!,60~wb,|,?6,6:O,-2://O,-4:/*OH,#5\*,O,60,//O,!,*/Me,!2)
endfont
%***************************************************************************
-beginfont("EN:Sesamine")
+beginfont("EN:Sesamine","MW:330.336")
MCf(<54,?5,1=?5,@(4,7)O,@(1^-54,2^54)*/H,
#5*\^-12,Ph,|,-3=?5,@(-1,-3)O,#8*\^-12,Ph,|,-3=?5,@(-1,-3)O)
endfont
%**************************************************************************
-beginfont("EN:Morphine")
+beginfont("EN:Morphine","MW:285.343")
MCf(<30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb,
7*,60~wf`0.75,70~si_`1.3,45,N,/Me,&9~wb,
15=dl,6:/OH,8^180:*/H,12:/*OH)
endfont
%**************************************************************************
-beginfont("EN:Capsaicin")
+beginfont("EN:Capsaicin","MW:305.418")
MCf(<30,Ph,1:/OH,6:/OMe,4\,!,NH,!,//O,|,!8,-3=dr,-1:/Me)
endfont
%***************************************************************************
-beginfont("EN:Quinine")
+beginfont("EN:Quinine","MW:324.424")
MCf(<30,Ph,3=Ph,7:N,6:/OMe,
10\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4*\,!~dr,2*,165~zf,60,&5~zb)
endfont
%***************************************************************************
-beginfont("EN:Atoropin")
+beginfont("EN:Atoropin","MW:289.375")
MCf(<-30,O,!,//O,!,!,Ph,
#1\~zb^-120,|,?7`1.1,6*\^190`1.25,N,/Me,&3~wb,#3\~wv,!,OH)
endfont
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 2016-11-15 08:23:46 UTC (rev 42514)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2016-11-15 22:46:47 UTC (rev 42515)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2016.8.06
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2016.11.15
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
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 2016-11-15 08:23:46 UTC (rev 42514)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2016-11-15 22:46:47 UTC (rev 42515)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2016.11.05
+% Molecular Coding Format manual by Akira Yamaji 2016.11.15
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\usepackage{graphicx}
@@ -1198,45 +1198,47 @@
\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 ---------------------------------------
+%------------------------------------------------------------------
+% Molecular name = Caffeine
+% Warnings = 0 / Expanded command = 75
+% Width * Height = 39.5496 * 36.85023
+% Shift width * height = -9.33653 * -12.77606
+% Bond length = 9.23695 Atom size = 4.12231
+% Atom count= 14 Bond count= 15 Ring count= 2 Hide H count= 10
+%------------------------------------------------------------------
+%< NO. >< x axis , y axis >< atom >< bond >< hide_H >
+% A1 ( 0 , 0 ) C 4
+% A2 ( 0.866 , -0.5 ) N 3
+% A3 ( 1.732 , 0 ) C 4
+% A4 ( 1.732 , 1 ) C 4
+% A5 ( 0.866 , 1.5 ) C 4
+% A6 ( 0 , 1 ) N 3
+% A7 ( 2.683 , -0.309 ) N 3
+% A8 ( 3.271 , 0.5 ) C 3 1
+% A9 ( 2.683 , 1.309 ) N 3
+% A10 ( 0.866 , -1.383 ) C 1 3
+% A11 ( -0.788 , 1.455 ) C 1 3
+% A12 ( 2.959 , 2.159 ) C 1 3
+% A13 ( -0.788 , -0.455 ) O 2
+% A14 ( 0.866 , 2.383 ) O 2
+%------------------------------------------------------------------
+%< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>
+% B1 1 -> 2 ( 1) 330 ( -30) 1 ( 9.24)
+% B2 2 -> 3 ( 1) 30 ( 30) 1 ( 9.24)
+% B3 3 -> 4 ( 2) 90 ( 90) 1 ( 9.24)
+% B4 4 -> 5 ( 1) 150 ( 150) 1 ( 9.24)
+% B5 5 -> 6 ( 1) 210 ( -150) 1 ( 9.24)
+% B6 6 -> 1 ( 1) 270 ( -90) 1 ( 9.24)
+% B7 3 -> 7 ( 1) 342 ( -18) 1 ( 9.24)
+% B8 7 -> 8 ( 2) 54 ( 54) 1 ( 9.24)
+% B9 8 -> 9 ( 1) 126 ( 126) 1 ( 9.24)
+% B10 9 -> 4 ( 1) 198 ( -162) 0.66 ( 6.1)
+% B11 2 -> 10 ( 1) 270 ( -90) 0.66 ( 6.1)
+% B12 6 -> 11 ( 1) 150 ( 150) 0.66 ( 6.1)
+% B13 9 -> 12 ( 1) 72 ( 72) 0.66 ( 6.1)
+% B14 1 -> 13 ( 2) 210 ( -150) 0.66 ( 6.1)
+% B15 5 -> 14 ( 2) 90 ( 90) 0.66 ( 6.1)
+%------------------------------------------------------------------
% C ( 12.0107) * 8 = 96.08557
% H ( 1.00793) * 10 = 10.07935
% N ( 14.0067) * 4 = 56.0268
@@ -1243,7 +1245,7 @@
% 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
%------------------------------------------------------------------------
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2016-11-15 08:23:46 UTC (rev 42514)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2016-11-15 22:46:47 UTC (rev 42515)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.04 Copyright (c) 2013-2016 Akira Yamaji
+% mcf2graph ver 4.05 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,
@@ -32,7 +32,7 @@
tracingstats:=1;
message " This is mcf2graph ver 4.0 2016.11";
%-------------------------------------------------------------------------------------------------
-newinternal nA,nB,nC,nD,nE,nF,def_num,def_int,tbl_cnt;
+newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,def_num,def_int,tbl_cnt;
numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[],
tbl_char_wd[],tbl_char_ht[],tbl_char_dp[];
string tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter;
@@ -88,11 +88,10 @@
%--------------------------------------------------------------------------------------------------
def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef;
def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_chg_line,
- _dl,_N,_O,_S,_H,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_set_ang,_adj_ang,
- _chg_env,_tmp_env,_set_colorA,_set_colorB,_postA,_postB,_postC,_postD,_postE,_postF,_set_psA,
- _stack_reset,_set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,
- _pop,_size_a);
-def_com(1)(si,dl,dr,dm,tm,wf,wb,bd,bz,zf,zb,dt,no,ar,vf,vb,wv,nl,si_,wf_,wb_,bd_);
+ _dl,_N,_O,_S,_H,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,
+ _tmp_env,_set_colorA,_set_colorB,_postA,_postB,_postC,_postD,_postE,_postF,_set_psA,_stack_reset,
+ _set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop,_size_a);
+def_com(1)(si,dl,dr,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_);
%--------------------------------------------------------------------------------------------------
def parameter_list=
sw_checklist,sw_numberA,sw_numberB,sw_mol_frame,sw_auxout,sw_solid,sw_expand,sw_MOLout,
@@ -115,17 +114,16 @@
def beginfont(text s)=
store_par(parameter_list);
begingroup
- save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,
- posB,posA,posM,lineB,sB,eB,angB,angA,lenB,ang_br,info,pT;
+ save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,f_ext,
+ posBs,posBe,posA,posM,lineB,sB,eB,angB,angA,lenB,ang_br,info,pT;
numeric lineB[],sB[],eB[],angB[],angA[],lenB[],ang_br[],numS[];
- pair posB[],posA[],posM[][],pT;
+ pair posA[],posM[][],pT,posBs,posBe;
string info[];
%------------------------------------------------------------------------------------------------
for i:=1 upto max_inf_num: info[i]:=":"; endfor
- f_beginchar:=inf_num:=cntM:=0;
+ f_ext:=inf_num:=cntM:=0;
for list=s: info[incr inf_num]:=list; endfor
char_num:=char_num+1;
- posM[0][0]:=(0,0);
enddef;
%==================================================================================================
def endfont=
@@ -151,9 +149,10 @@
draw_frame(pT,nA,nB,thickness_font_frame); fi
if sw_font_frame=4: draw_corner(w,h,thickness_font_frame); fi
if (sw_auxout=1)or(sw_checklist=1)or(sw_MOLout=1): proc_calc_out; fi
- for i=0 upto cntM:
+ for i=1 upto cntM:
addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture;
endfor
+ if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi
endchar;
clearit;
endgroup;
@@ -180,9 +179,9 @@
def { == (_push,1) enddef; def } == (_pop,1) enddef;
def {{ == (_push,0) enddef; def }} == (_pop,0) enddef;
def | == {,} enddef; def || == (_stack_reset,0) enddef;
- def /secondary n == (_postA,n) enddef; def //secondary n == (_postB,n) enddef;
- def */secondary n == (_postC,n) enddef; def /*secondary n == (_postD,n) enddef;
- def **secondary n == (_postE,n) enddef; def */*secondary n == (_postF,n) enddef;
+ def /secondary n == (_postA,n) enddef; def //secondary n == (_postB,n) enddef;
+ def */secondary n == (_postC,n) enddef; def /*secondary n == (_postD,n) enddef;
+ def */*secondary n == (_postE,n) enddef; def **secondary n == (_postF,n) enddef;
enddef;
%=================================================================================================
vardef '(text s)= ''(incr def_num)(s); def_num enddef;
@@ -274,7 +273,7 @@
for list==t::
if s==N:: PA(_N,list) elseif s==O:: PA(_O,list) elseif s==S:: PA(_S,list)
else:: PA(_set_adr,list) PA(_chg_atom,s) fi endfor
- elseif s==NH:: for list==t:: if numeric list:: PAs((_N,list),~~no,'`_size_a,(_H,list))
+ elseif s==NH:: for list==t:: if numeric list:: PAs((_N,list),~~nl,'`_size_a,(_H,list))
elseif pair list:: PAs(list) fi endfor
elseif s==SOO:: for list==t:: PAs((_S,list),(_set_adr,list),
^^35,~~dm,(_set_psA,O),^^-35,~~dm,(_set_psA,O)) endfor
@@ -287,7 +286,8 @@
if numeric list::
if nE==_postA:: elseif nE==_postB:: PAs(~~dm)
elseif nE==_postC:: PAs(~~wf) elseif nE==_postD:: PAs(~~zf)
- elseif nE==_postE:: PAs(~~nl) elseif nE==_postF:: PAs(~~no) fi
+ elseif nE==_postE:: PAs(~~nl) elseif nE==_postF:: PAs(~~0)
+ fi
PA(_set_adr,list) PA(_set_psA,nF)
elseif pair list:: PAs(list) fi
endfor
@@ -302,8 +302,9 @@
begingroup
save w,h,wd,ht,n,p; pair p[];
w:=font_wd; h:=font_ht; wd:=w-2margin_left_right; ht:=h-2margin_top_bottom;
- p0:=(margin_left_right,margin_top_bottom); n:=cntM; for i=1 upto n: p[i]:=posM[1][i]; endfor
- s addto mol_stru[0] also currentpicture; clearit;
+ p0:=(margin_left_right,margin_top_bottom); n:=cntM;
+ for i=1 upto n: p[i]:=posM[1][i]; endfor
+ s addto mol_stru[0] also currentpicture; clearit; f_ext:=1;
endgroup;
enddef;
%--------------------------------------------------------------------------------------------------
@@ -319,10 +320,10 @@
%-------------------------------------------------------------------------------------------------
def MCd(expr RW,RH)(expr FW,FH)(text TX)=
begingroup
- save com,par,adrA,adrB,f_bra,envT,envB,lenT,lineT,strAT,stkA,stkB,stkL,stkM,cntP,
- bondL,temp_len,temp_cntB,f_end,f_term,rotT,adrS,f_lineT,f_rotT,f_lenT,f_envT,angT,tempB,
- glu,xpos,ypos,str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,lenB,
- ps_adr,ps_com,op_com,op_par,op_cnt,crR,colorA,colorB;
+ save com,par,adrA,adrB,f_bra,envT,envB,lenT,lineT,strAT,stkA,stkB,stkL,stkM,cntP,bondL,temp_len,
+ temp_cntB,f_end,f_term,rotT,adrS,f_lineT,f_rotT,f_lenT,f_envT,angT,tempB,glu,xpos,ypos,
+ str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,ps_adr,ps_com,op_com,op_par,op_cnt,crR,
+ colorA,colorB;
%-----------------------------------------------------------------------------------------------
save PA,PAs,PP,PG;
def PA(expr a,b)= comD[def_int][incr nA]:=a; parD[def_int][nA]:=b; enddef;
@@ -386,11 +387,16 @@
%-------------------------------------------------------------------------------------------------
def ps_put(expr n,p)=
ps_adr[incr cntP]:=n; ps_com[cntP]:=p; op_cnt[cntP]:=0;
- if lineT<>0: PP(_tmp_line,lineT) fi if rotT<>0: PP(_rot_ang,rotT) fi
- if lenT<>crR: PP(_chg_len,lenT) fi if envT<>hz: PP(_chg_env,envT) fi
- if lineT=nl: PP(_tmp_len,0) elseif lineT=no: PP(_adj_ang,0) fi PP(_mk_bond,0)
- if f_lineT=0: lineT:=si; fi if f_lenT=0: lenT:=crR; fi
- if f_rotT=0: rotT:=0; fi if f_envT=0: envT:=hz; fi
+ if lineT<>0: PP(_tmp_line,lineT) fi
+ if rotT<>0: PP(_rot_ang,rotT) fi
+ if lenT<>crR: PP(_chg_len,lenT) fi
+ if envT<>hz: PP(_chg_env,envT) fi
+ if lineT=nl: PP(_chg_len,_size_a) PP(_adj_ang,0) fi
+ if lineT<>0: PP(_mk_bond,0) fi
+ if f_lineT=0: lineT:=si; fi
+ if f_lenT=0: lenT:=crR; fi
+ if f_rotT=0: rotT:=0; fi
+ if f_envT=0: envT:=hz; fi
enddef;
%-------------------------------------------------------------------------------------------------
def ps_get(expr n)=
@@ -472,14 +478,16 @@
elseif par=0: temp_len:=bondL; fi
elseif com=_pop: if par=1: adrA:=stkA[decr adrS]; adrB:=stkB[adrS]; bondL:=stkL[adrS];
elseif par=0: bondL:=temp_len; fi
- elseif com=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom;
- elseif com=_set_adr: adrT:=par;
- elseif com=_set_atom: strAT:=par;
- elseif com=_set_psA: ps_put(getA(adrT),par);
- elseif (com>=_postA)and(com<=_postF):
- if com=_postA: elseif com=_postB: lineT:=dm; elseif com=_postC: lineT:=wf;
- elseif com=_postD: lineT:=zf; elseif com=_postE: lineT:=nl;
- elseif com=_postF: lineT:=no; lenT:=_size_a; fi ps_put(cntA+1,par);
+ elseif com=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom;
+ elseif com=_set_adr: adrT:=par;
+ elseif com=_set_atom: strAT:=par;
+ elseif com=_set_psA: ps_put(getA(adrT),par);
+ elseif com=_postA: ps_put(cntA+1,par);
+ elseif com=_postB: lineT:=dm; ps_put(cntA+1,par);
+ elseif com=_postC: lineT:=wf; ps_put(cntA+1,par);
+ elseif com=_postD: lineT:=zf; ps_put(cntA+1,par);
+ elseif com=_postE: lineT:=nl; ps_put(cntA+1,par);
+ elseif com=_postF: lineT:=0; ps_put(cntA+1,par);
elseif com=_jp_bond: tempB:=getB(par); sB[cntB+1]:=sB[tempB]; f_bra:=1;
elseif com=0or_jp_atom: termA; sB[cntB+1]:=getA(par); f_bra:=1;
elseif com=_jp_atom_abs: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
@@ -525,28 +533,28 @@
def proc_skeleton=
adrA:=adrB:=cntA:=cntB:=angT:=adrS:=f_end:=f_bra:=rotT:=f_term:=0;
envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=stkM[0]:=0; lineT:=si;
- angA[0]:=angB[0]:=ang_br[0]:=0; posA[0]:=posB[0]:=posB[1]:=(0,0);
+ angA[0]:=angB[0]:=ang_br[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor
%----------------------------------------------------------------------------------------------
for i=1 upto cntD[0]:
com:=comD[0][i]; par:=parD[0][i];
- if com=_push: if par=1: stkM[adrS]:=envB; adrS:=adrS+1; stkA[adrS]:=adrA:=cntA;
+ if com=_push: if par=1: stkM[adrS]:=envB; adrS:=adrS+1; stkA[adrS]:=adrA:=cntA;
stkB[adrS]:=adrB:=cntB;
elseif par=0: temp_len:=bondL; fi
elseif com=_pop: if par=1: adrA:=stkA[decr adrS]; adrB:=stkB[adrS]; envB:=stkM[adrS];
elseif par=0: temp_len:=bondL; fi
- elseif com=_jp_bond: tempB:=getB(par); posB[cntB+1]:=posA[sB[tempB]];
- angT:=angB[tempB]-180; f_bra:=1; rotT:=0;
- elseif com=0or_jp_atom: termB; adrT:=getA(par); posB[cntB+1]:=posA[adrT];
+ elseif com=_jp_bond: tempB:=getB(par); posBs:=posA[sB[tempB]];
+ angT:=angB[tempB]-180; f_bra:=1; rotT:=0;
+ elseif com=0or_jp_atom: termB; adrT:=getA(par); posBs:=posA[adrT];
angT:=ang_br[adrT]; f_bra:=1; rotT:=0;
- elseif com=_jp_atom_abs: adrT:=par; posB[cntB+1]:=posA[adrT];
+ elseif com=_jp_atom_abs: adrT:=par; posBs:=posA[adrT];
angT:=ang_br[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
- elseif com=_adj_ang: if (angT<40)or(angT>320): angT:=0; elseif angT<140: angT:=90;
- elseif angT<220: angT:=180; else: angT:=270; fi
- elseif com=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
- elseif com=_rot_ang: angT:=(angT+par) mod 360;
- elseif com=_tmp_rot: rotT:=par;
- elseif (com>=_postA)and(com<=_postF): rotT:=0;
+ elseif com=_adj_ang: if (angT<40)or(angT>320): angT:=0; elseif angT<140: angT:=90;
+ elseif angT<220: angT:=180; else: angT:=270; fi
+ elseif com=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
+ elseif com=_rot_ang: angT:=(angT+par) mod 360;
+ elseif com=_tmp_rot: rotT:=par;
+ elseif (com>=_postA)and(com<=_postE): rotT:=0;
elseif com=_chg_env: envB:=par;
elseif com=_tmp_env: envT:=par;
elseif com=_set_clr: f_clr:=par; if par=0: lineT:=si; lenT:=crR; rotT:=envT:=0; fi
@@ -560,16 +568,24 @@
enddef;
%-------------------------------------------------------------------------------------------------
def add_bond(expr m)=
- cntB:=cntB+1; if m=_arg_ang: nA:=proc_env(angT,envB,60,-60); else: nA:=m; fi
- if f_bra=0: adrT:=cntA:=cntA+1; posA[cntA]:=posB[cntB]; angA[cntA]:=angT;
- if nA>=0: ang_br[cntA]:=angT+nA/2-90; else: ang_br[cntA]:=angT+nA/2+90; fi
- else: f_bra:=0; fi
- angB[cntB]:=angT:=(angT+nA) mod 360;
- if f_end=0: if lenB[cntB]=_size_a: posB[cntB+1]:=sfB(posB[cntB],atom_wd,angT);
- else: nA:=lenB[cntB];glu:=0; if nA<0: nA:=-nA; glu_c(adrT);glu_c(cntA+1); fi
- posB[cntB+1]:=sfB(posB[cntB],nA*bond_len+glu,angT); fi
- posA[cntA+1]:=posB[cntB+1]; f_term:=0;
- else: f_end:=0; f_term:=1; fi
+ if m=_arg_ang: nA:=proc_env(angT,envB,60,-60); else: nA:=m; fi
+ if f_bra=0:
+ adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT;
+ if nA>=0: ang_br[cntA]:=angT+nA/2-90; else: ang_br[cntA]:=angT+nA/2+90; fi
+ else: f_bra:=0;
+ fi
+ angB[cntB+1]:=angT:=(angT+nA) mod 360;
+ if f_end=0:
+ if lenB[cntB+1]=_size_a: posBe:=sfB(posBs,atom_wd,angT);
+ else:
+ nA:=lenB[cntB+1];glu:=0; if nA<0: nA:=-nA; glu_c(adrT); glu_c(cntA+1); fi
+ posBe:=sfB(posBs,nA*bond_len+glu,angT);
+ fi
+ posA[cntA+1]:=posBe; f_term:=0;
+ else:
+ f_end:=0; f_term:=1;
+ fi
+ cntB:=cntB+1; posBs:=posBe;
enddef;
%==================================================================================================
vardef getA(expr n)=
@@ -581,41 +597,41 @@
if f_MP=1: colorA[cntA]:=0; fi else: f_bra:=0; fi f_term:=1; fi enddef;
def termB=
if f_term=0: if f_bra=0: ang_br[incr cntA]:=angT; else: f_bra:=0; fi f_term:=1; fi enddef;
-def proc_cyc(expr n)= add_bond(angle(posA[n]-posB[cntB+1])-angT); enddef;
+def proc_cyc(expr n)= add_bond(angle(posA[n]-posBs)-angT); enddef;
def glu_c(expr n)= if numS[n]<>0: nB:=angT mod 180; nC:=.5tbl_str_wd[numS[n]]*atom_wd;
if (nB<45)or(nB>135):glu:=glu+((sind(nB)*nC)++nC);
else :glu:=glu+((cosd(nB)*.5atom_wd)++.5atom_wd) fi fi
enddef;
vardef proc_env(expr n,m,a,b)= r:=(n mod 360);
- if m>=def_emb_start: parD[m][cntB-temp_cntB-1] else:
+ if m>=def_emb_start: parD[m][cntB-temp_cntB] else:
if m=hz:if r=0:a elseif r<=90:b elseif r<=180:a elseif r<270:b else:a fi
elseif m=vt:if r=0:b elseif r<90:a elseif r<=180:b elseif r<=271:a else:b fi
elseif (m>=-180)and(m<=180): m fi fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def draw_atom(expr n,p,r,s,WD)=
+def draw_atom(expr NUM,POS,ANG,STR,WD)=
begingroup
save pA,pT,dx;
pair pA,pT;
%----------------------------------------------------------------------------------------------
- if ((r mod 360)<=90+1)or((r mod 360)>=270-1): dx:=1; else: dx:=-1; fi
- pT:=p-(.5atom_wd*dx*WD,.5atom_wd);
+ if ((ANG mod 360)<=90+1)or((ANG mod 360)>=270-1): dx:=1; else: dx:=-1; fi
+ pT:=POS-(0.5atom_wd*dx*WD,0.5atom_wd);
nE:=nC:=0;
- for i=0 upto length(s)-1:
- nB:=ASCII(pic_c(i,s));
- if dx<0: if nB=par_s:k:=i+1; nC:=1; forever:exitif pic_c(i+(incr nC),s)="}";endfor fi
- if nC>0: nB:=ASCII(pic_c(k+(decr nC),s)); fi
+ for i=0 upto length(STR)-1:
+ nB:=ASCII(pic_c(i,STR));
+ if dx<0: if nB=par_s:k:=i+1; nC:=1; forever:exitif pic_c(i+(incr nC),STR)="}";endfor fi
+ if nC>0: nB:=ASCII(pic_c(k+(decr nC),STR)); fi
fi
if nB=score_u: if nE=0: nE:=-.5; else: nE:=0; fi;
elseif nB=hat: if nE=0: nE:= .5; else: nE:=0; fi;
elseif (nB<>par_s)and(nB<>par_e):
nA:=atom_wd*tbl_char_wd[nB];
- pA:=pT+(.5*((dx-1)*nA),nE*atom_wd);
+ pA:=pT+(0.5*((dx-1)*nA),nE*atom_wd);
if sw_atom_frame=1: draw_frame(pA,nA,atom_wd,0.1pt); fi
if (sw_numberA>=1)or(sw_numberB>=1):
erase fill unitsquare xscaled nA yscaled atom_wd shifted pA wpcs 0.01pt; fi
addto currentpicture also atom_font[nB]
- shifted (pA-(0,atom_wd*tbl_char_dp[nB])) Cp(colorA[n]);
+ shifted (pA-(0,atom_wd*tbl_char_dp[nB])) Cp(colorA[NUM]);
pT:=pT+(nA*dx,0);
fi
endfor
@@ -874,10 +890,13 @@
vardef fixed_r(expr n)(expr s)= (substring(0,n-length(s)) of blank_str)&s enddef;
vardef fixed_l(expr n)(expr s)= s&(substring(0,n-length(s)) of blank_str) enddef;
vardef fdr(expr n)(expr s)=fixed_r(n)(decimal(s)) enddef;
-def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s&" !!!"; enddef;
-def B_check(expr s)(expr t)(expr n)=
- if strD[numS[s]]=t: if bond_cnt>n:
- warning(fdr(4)(s)&" ["&strD[numS[s]]&"] has "&fdr(3)(bond_cnt)&" bonds"); fi fi
+vardef fdl(expr n)(expr s)=fixed_l(n)(decimal(s)) enddef;
+def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s; enddef;
+def bond_check(expr a)(text s)=
+ nF:=0; for list=s: if list=bond_cnt: nF:=1; fi endfor
+ if nF=0:
+ warning("A"&decimal(a)&" ( "&fixed_l(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds");
+ fi
enddef;
vardef stripP(expr a)=if length(a)=4: substring (1,3) of a else: a fi enddef;
%==================================================================================================
@@ -895,12 +914,13 @@
enddef;
%==================================================================================================
tbl_cnt:=0;
-STa("C",12.0107); STa("H",1.00794); STa("{Al}",26.9815); STa("{As}",74.9236); STa("B",10.811);
-STa("{Br}",79.904); STa("{Ca}",40.078); STa("{Cl}",35.453); STa("{Cu}",63.546); STa("D",2.012);
-STa("F",18.9984); STa("{Fe}",55.845); STa("{Hg}",200.59); STa("I",126.90447); STa("K",39.0983);
-STa("{Li}",6.941); STa("{Mg}",24.305); STa("N",14.0067); STa("{Na}",22.98977); STa("{Ni}",58.693);
-STa("O",15.9994); STa("P",30.973761); STa("S",32.065); STa("{Si}",28.0855); STa("{Sn}",118.71);
-STa("{Ti}",47.867); STa("{Zn}",65.409);
+STa("C" ,12.0107); STa("H" ,1.00794); STa("{Al}",26.9815); STa("{As}",74.9236);
+STa("B" ,10.811); STa("{Br}",79.904); STa("{Ca}",40.078); STa("{Cl}",35.453);
+STa("{Cu}",63.546); STa("D" ,2.012); STa("F" ,18.9984); STa("{Fe}",55.845);
+STa("{Hg}",200.59); STa("I" ,126.90447); STa("K" ,39.0983); STa("{Li}",6.941);
+STa("{Mg}",24.305); STa("N" ,14.0067); STa("{Na}",22.98977); STa("{Ni}",58.693);
+STa("O" ,15.9994); STa("P" ,30.973761); STa("S" ,32.065); STa("{Si}",28.0855);
+STa("{Sn}",118.71); STa("{Ti}",47.867); STa("{Zn}",65.409);
%--------------------------------------------------------------------------------------------------
STb("{H_2_}")("H","H"); STb("OH")("O","H"); STb("O{Na}")("O","{Na}"); STb("CN")("C","N");
STb("SH")("S","H"); STb("CHO")("C","H","O"); STb("N{O_2_}")("N","O","O");
@@ -921,26 +941,45 @@
%==================================================================================================
def proc_calc_out=
begingroup
- save warning_cnt,cal_MW,cal_MWp,knownA,cal_FM,bondC,tmp_wtp,bond_cnt,hide_H,
+ save warning_cnt,cal_MW,cal_MWp,knownA,cal_FM,bondC,tmp_wtp,bond_cnt,cnt_hide_H,
inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
- numeric sumA[],bondC[];
+ numeric sumA[],bondC[],hideH[];
string cal_FM,cal_MW_str,sumA,s_tag,s_var,
inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
inf_NO:=inf_EN:=inf_JN:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:=inf_MW:="";
- cal_MW_str:=cal_FM:=""; hide_H:=warning_cnt:=cal_MW:=cal_MWp:=0;
+ cal_MW_str:=cal_FM:=""; cnt_hide_H:=warning_cnt:=cal_MW:=cal_MWp:=0;
%------------------------------------------------------------------------------------------
proc_get_info;
for i=1 upto tbl_cnt: sumA[i]:=0; endfor
- for i=1 upto cntA: knownA:=bond_cnt:=0;
- for j=1 upto cntB: if (lineB[j]=dl)or(lineB[j]=dr)or(lineB[j]=dm): bondC[j]:=2;
- elseif (lineB[j]=tm): bondC[j]:=3; elseif lineB[j]=nl: bondC[j]:=0;
- elseif lineB[j]=0: bondC[j]:=0; else: bondC[j]:=1; fi
- if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi endfor
+ for i=1 upto cntA:
+ knownA:=bond_cnt:=0;
+ for j=1 upto cntB:
+ if (lineB[j]=dl)or(lineB[j]=dr)or(lineB[j]=dm): bondC[j]:=2;
+ elseif lineB[j]=tm: bondC[j]:=3;
+ elseif (lineB[j]=vf)or(lineB[j]=vb): bondC[j]:=0;
+ else: bondC[j]:=1;
+ fi
+ if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi
+ endfor
Bcnt[i]:=bond_cnt;
if strD[numS[i]]="": strD[numS[i]]:="C"; fi
- if strD[numS[i]]="C": if bond_cnt<4: hide_H:=hide_H+(4-bond_cnt); fi fi
- B_check(i)("C")(4); B_check(i)("H")(1); B_check(i)("O")(2);
- B_check(i)("F")(1); B_check(i)("{Cl}")(1); B_check(i)("Br}")(1);
+ if (strD[numS[i]]="C")and(bond_cnt<4):
+ hideH[i]:=4-bond_cnt; cnt_hide_H:=cnt_hide_H+hideH[i]; else: hideH[i]:=0;
+ fi
+ if strD[numS[i]]="C": bond_check(i)(1,2,3,4);
+ elseif strD[numS[i]]="N": bond_check(i)(3,5);
+ elseif strD[numS[i]]="H": bond_check(i)(1);
+ elseif strD[numS[i]]="O": bond_check(i)(2);
+ elseif strD[numS[i]]="S": bond_check(i)(2,4,6);
+ elseif strD[numS[i]]="P": bond_check(i)(5);
+ elseif strD[numS[i]]="OH": bond_check(i)(1);
+ elseif strD[numS[i]]="COOH": bond_check(i)(1);
+ elseif strD[numS[i]]="CN": bond_check(i)(1);
+ elseif strD[numS[i]]="N{H_2_}": bond_check(i)(1);
+ elseif strD[numS[i]]="F": bond_check(i)(1);
+ elseif strD[numS[i]]="{Cl}": bond_check(i)(1);
+ elseif strD[numS[i]]="{Br}": bond_check(i)(1);
+ fi
for j=1 upto tbl_cnt:
if strD[numS[i]]=tbl_atom_str[j]:
if tbl_atom[j]=0: sumA[j]:=sumA[j]+1;
@@ -948,12 +987,11 @@
knownA:=1; fi endfor
if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi
endfor
- sumA[2]:=sumA[2]+hide_H;
+ sumA[2]:=sumA[2]+cnt_hide_H;
for i=1 upto tbl_cnt:
if sumA[i]>=1:
- tmp_wtp:=(tbl_atom_wt[i]/100)*sumA[i];
- if (tmp_wtp<=40)and(cal_MWp<=40): cal_MW:=cal_MW+(tbl_atom_wt[i]*sumA[i]);
- else: cal_MWp:=cal_MWp+tmp_wtp; fi
+ nA:=tbl_atom_wt[i]/100*sumA[i]; cal_MWp:=cal_MWp+nA;
+ if (cal_MWp<40)and(nA<40): cal_MW:= cal_MW +tbl_atom_wt[i]*sumA[i]; fi
cal_FM:=cal_FM&stripP(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi;
fi
endfor
@@ -969,6 +1007,7 @@
enddef;
%==================================================================================================
def proc_auxfile_out=
+ message "%["&decimal(char_num)&"]:"&inf_EN;
for i=1 upto aux_max: exitif tag[i]="";
if i=1: printf "" else: &aux_delimiter fi if sw_auxfix=0: &tag[i]&":" fi &
if string scantokens(var[i]): scantokens(var[i])
@@ -977,35 +1016,53 @@
if sw_auxfix=0: for i=1 upto inf_num: &aux_delimiter&info[i] endfor; fi
enddef;
%==================================================================================================
-def proc_checklist_out= nA:=0;
- message "% Molecular name = "& inf_EN;
- message "% warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
- message "% width * height = " & fdr(8)(mol_wd)&" * "&fdr(8)(mol_ht);
+vardef round_auto(expr n)=
+ if (n<4) and(n>-4): round(n*1000)/1000 elseif (n<40) and(n>-40): round(n*100)/100
+ elseif (n<400)and(n>-400): round(n*10)/10 else: round(n) fi
+enddef;
+%--------------------------------------------------------------------------------------------------
+def proc_checklist_out=
+ message "%------------------------------------------------------------------";
+ message "% Molecular name = "& inf_EN;
+ message "% Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
+ message "% Width * Height = " & fdr(8)(mol_wd)&" * "&fdr(8)(mol_ht);
message "% Shift width * height = "& fdr(8)(minX)&" * "&fdr(8)(minY);
message "% Bond length = "&fdr(3)(bond_len)&" Atom size = "&fdr(3)(atom_wd);
message "% Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
- " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H ="&fdr(3)(hide_H);
- message "%-----------------------------------< atom >< bond >-------";
- for i=1 upto cntA: message "% "&fdr(3)(i)&" ("&fdr(10)(xpart(posA[i])/bond_len)&" ) ("&
- fdr(10)(ypart(posA[i])/bond_len)&" ) "&fixed_l(8)(strD[numS[i]])&" "&fdr(3)(Bcnt[i]);
+ " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(cnt_hide_H);
+ message "%------------------------------------------------------------------";
+ message "%< NO. >< x axis , y axis >< atom >< bond >< hide_H >";
+ for i=1 upto cntA:
+ message "% A"&fdl(4)(i)&" ("&fdr(7)(round_auto(xpart(posA[i])/bond_len))&" , "&
+ fdr(7)(round_auto(ypart(posA[i])/bond_len))&" ) "&fixed_l(8)(strD[numS[i]])&
+ " "&fdr(3)(Bcnt[i]) if hideH[i]>0: &fdr(8)(hideH[i]) fi;
endfor
- message "%Bond list---------------------------------------------------------";
- for i=1 upto cntB: if lineB[i]<>0: message "% "&fdr(3)(incr nA)&" "&fdr(3)(sB[i])&
- " -> "&fdr(3)(eB[i])&" ("&fdr(3)(bondC[i]-si+1)&")"; fi
+ message "%------------------------------------------------------------------";
+ message "%< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>";
+ for i=1 upto cntB:
+ nC:=lenB[i]; if nC=_size_a: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
+ if lineB[i]<>0:
+ nB:=angB[i]; if nB>180: nB:=nB-360; fi
+ message "% B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
+ " ("&fdr(3)(bondC[i]-si+1)&")"&fdr(9)(round_auto(angB[i]))&
+ " ("&fdr(6)(round_auto(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round_auto(nC*bond_len))&")";
+ fi
endfor
- message "%Fomula / Molecular weight ---------------------------------------";
+ message "%------------------------------------------------------------------";
if cal_MWp<=40: cal_MW_str:=fdr(10)(cal_MW); else: cal_MW_str:=fdr(10)(cal_MWp)&" * 100"; fi
for i=1 upto tbl_cnt:
if sumA[i]>=1:
+ nA:=tbl_atom_wt[i]/100*sumA[i];
message "% "&fixed_l(4)(stripP(tbl_atom_str[i]))&"("&fdr(9)(tbl_atom_wt[i])&
") * "&fdr(6)(sumA[i])&" = "
- if tmp_wtp<=40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(tmp_wtp)&" * 100"; fi fi
+ if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(nA)&" * 100"; fi
+ fi
endfor
message "% Weight Calc: " &cal_MW_str &" / Input: "
if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(cal_MW-scantokens(inf_MW)) fi;
message "% Fomula Calc: "&cal_FM&" / Input: "
if inf_FM<>"": &inf_FM&" / "& if inf_FM=cal_FM: "MACTCH" else: "NOT MACTCH" fi fi;
- message "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%";
+ message "%==================================================================";
enddef;
%==================================================================================================
def proc_MOLfile_out=
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