texlive[42854] Master/texmf-dist: mcf2graph (3jan17)
commits+karl at tug.org
commits+karl at tug.org
Tue Jan 3 23:12:39 CET 2017
Revision: 42854
http://tug.org/svn/texlive?view=revision&revision=42854
Author: karl
Date: 2017-01-03 23:12:39 +0100 (Tue, 03 Jan 2017)
Log Message:
-----------
mcf2graph (3jan17)
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_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 2017-01-03 22:10:16 UTC (rev 42853)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2017-01-03 22:12:39 UTC (rev 42854)
@@ -1,6 +1,11 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2016-11-15
+ Changelog of mcf2graph software package by Akira Yamaji 2017-01-03
*******************************************************************************
+[ver. 4.06 / 2017-01-03]
+ -miner update
+ -corrected molecular examples
+ -update MCF syntax manual
+
[ver. 4.05 / 2016-11-15]
-improve molecular checklist
-update MCF syntax manual
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2017-01-03 22:10:16 UTC (rev 42853)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2017-01-03 22:12:39 UTC (rev 42854)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.05 2016-11-15
+ version : 4.06 2017-01-03
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -19,7 +19,7 @@
( 3) mcf2graph.mf Macro of Metafont / Metapost
( 4) mcf_manual.tex MCF syntax manual(LaTeX file)
( 5) mcf_man_soc.mf Molecular difinition file for mcf_manual.tex
- ( 6) mcf_man_soc-042.eps No.42 EPS(with color) file of (4)
+ ( 6) mcf_man_soc-060.eps No.60 EPS(with color) file of (4)
( 7) mcf_manual.pdf PDF of (4) (used LaTeX,dvipdfmx)
( 8) mcf_example.tex LaTeX example,
Make file 'mcf_exa_soc-info.aux' before typeset
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2017-01-03 22:10:16 UTC (rev 42853)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2017-01-03 22:12:39 UTC (rev 42854)
@@ -1,11 +1,11 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2016.11.15
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2017.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.02 or later
+input mcf2graph.mf; %%% it must be version 4.06 or later
%-------------------------------------------------------------------------
font_wd#:=33mm#;
font_ht#:=24mm#;
-max_bond_length#:=5mm#;
+max_bond_length#:=4.5mm#;
%-------------------------------------------------------------------------
sw_auxout:=1;
sw_font_frame:=0;
@@ -28,7 +28,7 @@
%%%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
%**************************************************************************
beginfont("EN:Acetamiprid","MW:222.676")
- MCf(<30,Ph,2:N,1:/Cl,4\,!,N,/Me,!,/Me,!~dr,N,!,CN)
+ MCf(<30,Ph,2:N,1:/Cl,4\,!,N,/Me,!,/Me,!~dl,N,!,CN)
endfont
%***************************************************************************
beginfont("EN:Imidacloprid","MW:255.662")
@@ -36,7 +36,7 @@
endfont
%***************************************************************************
beginfont("EN:Thiamethoxam","MW:291.71")
- MCf(<30,?6,@(4,6)N,2:O,6:/Me,5\\,N,!,NO2,4\,!,|,?5,$(1,3)dl,3:N,5:S,4:/Cl)
+ MCf(<30,?6,@(4,6)N,2:O,6:/Me,5\\,N,!,NO2,4\,!,|,?5,$(1,3)d,3:N,5:S,4:/Cl)
endfont
%***************************************************************************
beginfont("EN:Tebufenozide","MW:352.478")
@@ -44,24 +44,24 @@
endfont
%***************************************************************************
beginfont("EN:Pyridaphenthion","MW:340.334")
- MCf(<-30,!2,O,!,P,//S,/OEt^160>rl,!,O,!,|,?6,$(1,5)dl,@(2,3)N,4://O,3:/Ph)
+ MCf(<-30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,$(1,5)dl,@(2,3)N,4://O,3:/Ph)
endfont
%***************************************************************************
beginfont("EN:Fenitrothion","MW:277.231")
- MCf(<30,!,O,!,P,//S,/OMe^160,!,O,!,|,Ph,3:/Me,4:/NO2)
+ MCf(<30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/Me,4:/NO2)
endfont
%***************************************************************************
beginfont("EN:Permethrin","MW:391.288")
- MCf(<-30,?3,2^-35:*/Me,2^35:/*Me,1\,!~dl,/Cl,!,Cl,
+ MCf(<-30,?3,2^-35:*/Me,2^35:/*Me,1\,!~d,/Cl,!,Cl,
3\,//O,!,O,!2,|,Ph,3\,O,-60,Ph)
endfont
%***************************************************************************
beginfont("EN:Bensultap","MW:431.598")
- MCf(<30,Ph,4\,SOO,!,S,!2,N,/Me,!2,S,!,SOO,!,Ph)
+ MCf(<30,Ph,4\,SOO,!,S,!2,N,/iPr,!2,S,!,SOO,!,Ph)
endfont
%***************************************************************************
beginfont("EN:Azoxystorbin","MW:403.394")
- MCf(<30,Ph,2:/OH,3\,O,!,|,Ph,@(4,6)N,3\,O,!,|,Ph,2\,/OMe,!,//O,!,O,!)
+ MCf(<30,Ph,2:/CN,3\,O,!,|,Ph,@(4,6)N,3\,O,!,|,Ph,2\,/COOMe,!~dl,!,O,!)
endfont
%***************************************************************************
beginfont("EN:Isoprothiolane","MW:290.392")
@@ -69,7 +69,7 @@
endfont
%***************************************************************************
beginfont("EN:Etridiazole","MW:247.518")
- MCf(<18,?5,$(1,3)dl,@(2,4)N,5:S,1:/OEt,3:/CCl3)
+ MCf(<18,?5,$(1,3)d,@(2,4)N,5:S,1:/O!2,3:/CCl3)
endfont
%***************************************************************************
beginfont("EN:Oxine-Copper","MW:351.852")
@@ -78,7 +78,7 @@
endfont
%***************************************************************************
beginfont("EN:Captan","MW:300.578")
- MCf(<12,?6,6=dl,3=?5,8:N,@(7,9)//O,8\,S,!,CCl3)
+ MCf(<12,?6,6=d,3=?5,8:N,@(7,9)//O,8\,S,!,CCl3)
endfont
%***************************************************************************
beginfont("EN:Chlorothalonil","MW:265.902")
@@ -91,7 +91,7 @@
endfont
%***************************************************************************
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,
+ MCf(<26,?7,7=?6[13],11*,208~wf`1.45,&8~wb,10=d,@(3,5)O,4:S,4://O,
@(8,9,10,11,12^-210,12^-150)/Cl)
endfont;
%***************************************************************************
@@ -100,11 +100,11 @@
endfont
%***************************************************************************
beginfont("EN:Propiconazole","MW:342.22")
- MCf(<-6,?5,$(2,5)d,@(1,3,4)N,4\,!2,|,Ph,@(4,6)/Cl,#7*,|,?5,@(2,5)O,3:/Bu^24)
+ MCf(<-6,?5,$(2,5)d,@(1,3,4)N,4\,!2,|,Ph,@(4,6)/Cl,#7*,|,?5,@(1,4)O,3:/Pr^24)
endfont
%***************************************************************************
beginfont("EN:Pencycuron","MW:328.84")
- MCf(<30,Ph,6:/Cl,3\,!,N,/?6,!,//O,!,NH,!,Ph)
+ MCf(<30,Ph,6:/Cl,3\,!,N,/?5,!,//O,!,NH,!,Ph)
endfont
%***************************************************************************
beginfont("EN:Asulam","MW:230.238")
@@ -112,20 +112,20 @@
endfont
%***************************************************************************
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)
+ MCf(<30,Ph,@(1,3)/Cl,4\,|,?5,2=d,@(1,2)N,4:O,5://O,-3:/tBu,#6\,O,!2,!~tm)
endfont
%***************************************************************************
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)
+ MCf(<30,?6,6=dl,4:N,2:O,1:/Me,5://O,6:/Ph,4\,/Me^35,/Me^-35,!,|,Ph,@(3,5)/Cl)
endfont
%***************************************************************************
beginfont("EN:Cafenstrole","MW:350.437")
- MCf(<30,Ph,@(2,4,6)/Me,3\,SOO,!,|,?5,$(2,5)d,@(2,4,5)N,4\,!,N,/Me,!2)
+ MCf(<30,Ph,@(2,4,6)/Me,3\,SOO,!,|,?5,$(2,5)d,@(2,4,5)N,4\,//O,!,N,/Et,!2)
endfont
%***************************************************************************
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)
+ Ph,5\,//O,!,?3,4\,NH,!,SOO,!,NH,!,//O,!,NH,!,|,Ph,@(2,6)N,@(3,5)/O!)
endfont
%***************************************************************************
beginfont("EN:Napropamide","MW:271.36")
@@ -133,7 +133,7 @@
endfont
%***************************************************************************
beginfont("EN:Pyributicarb","MW:330.446")
- MCf(<30,Ph,5:/tBu,3\,//O,!,S,!,N,/Me,!,|,Ph,@(5,6)/Me,3:/OMe)
+ MCf(<30,Ph,5:/tBu,3\,O,!,//S,!,N,/Me,!,|,Ph,3:/O!)
endfont
%***************************************************************************
beginfont("EN:Propyzamide","MW:256.126")
@@ -141,7 +141,7 @@
endfont
%***************************************************************************
beginfont("EN:Pendimethalin","MW:281.312")
- MCf(<30,Ph,@(1,2)/Me,6:/Cl,@(3,5)/NO2,4\,NH,!,/Et,!2)
+ MCf(<30,Ph,@(1,2)/Me,@(3,5)/NO2,4\,NH,!,/Et,!2)
endfont
%***************************************************************************
beginfont("EN:Benfluralin","MW:335.283")
@@ -149,41 +149,41 @@
endfont
%***************************************************************************
beginfont("EN:Trinexapac-ethyl","MW:252.266")
- MCf(<30,?6,@(2,4)//O,6:/COOEt,3\\,/OH,!,?3)
+ MCf(<30,?6,@(2,4)//O,6:/COO!2,3\\,/OH,!,?3)
endfont
%***************************************************************************
beginfont("EN:Buprofezin","MW:305.44")
- MCf(<-30,?6,@(1,5)N,3:S,6://O,5:/tBu,4\\,N,!,tBu,1:/Ph)
+ MCf(<-30,?6,@(1,5)N,3:S,6://O,5:/iPr,4\\,N,!,tBu,1:/Ph)
endfont
%***************************************************************************
beginfont("EN:Tricyclazole","MW:189.236")
- MCf(<30,Ph,2:/Me,|,-4=?5,1:N,3:S,|,-3=?5,$(2,4)dl,@(2,3)N)
+ MCf(<30,Ph,2:/Me,|,-4=?5,1:N,3:S,|,-3=?5,$(2,4)d,@(2,3)N)
endfont
%***************************************************************************
-beginfont("EN:Phthalide","MW:134.134")
+beginfont("EN:Phthalide","MW:271.91")
MCf(<30,Ph,@(1,2,5,6)/Cl,|,-4=?5,2:O,3://O)
endfont
%***************************************************************************
beginfont("EN:Probenazole","MW:223.246")
- MCf(<12,Ph,|,-4=?5,1:SOO,2:N,3\,O,!2,!~dr)
+ MCf(<12,Ph,|,-4=?5,-2=dl,1:SOO,2:N,3\,O,!2,!~dl)
endfont
%***************************************************************************
beginfont("EN:Simetryn","MW:213.303")
- MCf(<30,Ph,@(2,4,6)N,5:/SMe,@(1,3)/NHEt)
+ MCf(<30,Ph,@(2,4,6)N,5:/S!,@(1,3)/NH!2)
endfont
%***************************************************************************
-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,
+beginfont("EN:Rifampicin","MW:822.94")
+ MCf(<30,Ph,6:/Me^30,5:/OH,|,-6=?5,1:O,3://O,2:/*Me^60,
+ |,-8=?6,$(2,4)dl,@(1,4)/OH,
{,``1,-2\,NH,60,//O,-60,/Me,60~dl,60,60~dl,-60,
*/Me,60,/*OH,-60,/*Me,60,/*OH,60,*/Me^30,-60,
- 60,/*Me^30,-53,/*OMe,66,-53~dl,66`1.2,O,},,
- #11\,!~dr,N,!,|,?6,@(1,4)N,4:/Me)
+ 60,/*Me^30,-53,66,-53~dl,66`1.2,O,},,
+ -4:/*O!,-6*,-30,O,!,//O,!,#11\,!~d,N,!,|,?6,@(1,4)N,4:/Me)
endfont
%***************************************************************************
-beginfont("EN:Wortmanin")
+beginfont("EN:Wortmannin","MW:428.43")
MCf(<30,?6,$(-4,-2)?6,-4=?5,(2,7)=?5[3],
- 6:O,1://O,$(7,10)dl,8://O,17://O,-3=d,-1:O,
+ 6:O,1://O,$(7,10)d,8://O,17://O,-3=d,-1:O,
@(4,12)*/Me^60,11:/*H^-60,
#5\*,60,O,!,#14\*^-25,//O,!,O,!)
endfont
@@ -196,17 +196,16 @@
%***************************************************************************
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)
+ #4\,O,-60,|,?6,2:O,@(3,4,5)/OH,6:/!OH,
+ #1\,NH,!,|,?6,2=dl,@(4,5,6)/OH,3:/!OH)
endfont
%**************************************************************************
beginfont("EN:Oceltamivir","MW:312.41")
- MCf(<30,?6,3=dl,1:/NH2,3:/COOEt,6:/NHCOMe,5\~zf,O,!,/Et,!2)
+ MCf(<30,?6,3=d,1:/NH2,3:/COO!2,6:/NHCOMe,5\~zf,O,!,/Et,!2)
endfont
%***************************************************************************
-beginfont("EN:Etyprostontromethamine")
- MCf(?5,@(2,5)/*OH,
- #3*\^6,!~dl,!3,O,0,Ph,#8*,|,?5,@(1,4)O,#4\*^-6,!,30~dl,30,!3,COOH)
+beginfont("EN:Luciferin","MW:280.33")
+ MCf(<30,Ph,3=?5,8\,?5,$(9,16)d,@(9,14)N,@(7,11)S,1:/OH,-2:*/COOH)
endfont
%***************************************************************************
beginfont("EN:Chlorophyll a","MW:893.509")
@@ -213,7 +212,7 @@
MCf(<54,{,``1,?5,$(2,5)dl,4:N,3\,54~dl,|,?5,$(2,4)dl,5:N,
-2\,54~dl,|,?5,2=d,5:N,-2\~dl,54,|,?5,5=d,5:N,-2\~dl,,
-1*,24,/*COOMe^15,72,//O,,},
- @(2,9,15,20~zf)/Me,8:/Et,14\,!~dr,
+ @(2,9,15,20~zf)/Me,8:/Et,14\,!~d,
#4\`1.45,Mg,&17,-1*,&11~vb,-1*,&23~vb,
#21*,-6~wf,!2,//O,!,O,!2,!~dl,|,!13,@(1,5,9,13)/Me)
endfont
@@ -244,7 +243,7 @@
beginfont("EN:beta-Carotene","MW:536.888")
MCf(<30,?6,3=dl,@(3,5^35,5^-35)/Me,
4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr,@(3,7,12,16)/Me,
- |,?6,6=dl,@(6,2^35,2^-35)/Me)
+ |,?6,6=d,@(6,2^35,2^-35)/Me)
endfont
%**************************************************************************
beginfont("EN:alfa-Tocopherol","MW:430.717")
@@ -251,7 +250,7 @@
MCf(<30,Ph,3=?6,7:O,@(1,2,5)/Me,8:/*Me^60,6:/OH,8\,|,!12,@(4,8)/*Me,12:/Me)
endfont
%**************************************************************************
-beginfont("EN:Qercetin")
+beginfont("EN:Quercetin","MW:302.24")
MCf(<30,Ph,3=?6,9\,Ph,9=dl,10:O,7://O,@(2,6,8,13,14)/OH)
endfont
%***************************************************************************
@@ -268,12 +267,12 @@
endfont
%**************************************************************************
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)
+ MCf(<30,Ph,$(-4,-4)?6,8:N,@(1,6)/O!,-2:/*Et,@(7^-60,12^-60)/*H,
+ -3\,!~zb,<-60,|,?6,5=d,2:NH,-6^-60:*/H,|,-2=?6,$(2,4)dl,@(-2,-3)/O!)
endfont
%***************************************************************************
beginfont("EN:Colchicine","MW:399.443")
- MCf(<30,Ph,@(1,2,6)/OMe,-4=?7,-5=?7,$(-1,-4,-6)dl,-2://O,-3:/OH,
+ MCf(<30,Ph,@(1,2,6)/O!,-4=?7,-5=?7,$(-1,-4,-6)dl,-2://O,-3:/O!,
9\,NH,!,//O,!)
endfont
%***************************************************************************
@@ -282,7 +281,7 @@
endfont
%**************************************************************************
beginfont("EN:Acronycine","MW:321.376")
- MCf(<30,Ph,|,-4=?6,1:N,4://O,,1:/Me,-3=Ph2,-1:/OMe,
+ MCf(<30,Ph,|,-4=?6,1:N,4://O,,1:/Me,-3=Ph2,-1:/O!,
|,-4=?6,2=d,4:O,-2^-35:/Me,-2^35:/Me)
endfont
%***************************************************************************
@@ -291,7 +290,7 @@
endfont
%**************************************************************************
beginfont("EN:Piperine","MW:285.343")
- MCf(<30,Ph,|,-1=?5,@(1,3)O,#4\,!~dr,!,!~dr,!,//O,!,|,?6,1:N)
+ MCf(<30,Ph,|,-1=?5,@(1,3)O,#4\,!~d,!,!~d,!,//O,!,|,?6,1:N)
endfont
%***************************************************************************
beginfont("EN:Febrifugine","MW:301.346")
@@ -301,12 +300,12 @@
beginfont("EN:Mitomycine C","MW:334.332")
MCf(<30,?6,$(3,6)dl,@(2,5)//O,1:/Me,|,-4=?5,1:N,
#6:/NH2,|,-3=?5,|,-2=?3,-1=wb,-2=wf,-1:NH,
- #8:/*OMe^35,#9\`1^17.9,!,O,!,//O,!,NH2)
+ #8:/*O!^35,#9\`1^17.9,!,O,!,//O,!,NH2)
endfont
%***************************************************************************
-beginfont("EN:Podophyllotoxin");
+beginfont("EN:Podophyllotoxin","MW:414.41");
MCf(<0,?5,@(2,5)O,-3=Ph2,-3=?6,-3=?5,-2:O,-1=wb,-3://O,
- 10\*,Ph,@(-2,-3,-4)/OMe,#13:/*OH,@(#11~wf^-60,#12~zf^60)/H)
+ 10\*,Ph,@(-2,-3,-4)/O!,#13:/*OH,@(#11~wf^-60,#12~zf^60)/H)
endfont;
%***************************************************************************
beginfont("EN:Warfarin","MW:308.333");
@@ -314,32 +313,32 @@
endfont;
%***************************************************************************
beginfont("EN:Genistein","MW:270.24");
- MCf(<30,Ph,3=?6,10:O,@(2,6)/OH,9://O,8\,Ph,-3:/OH)
+ MCf(<30,Ph,3=?6,9=dl,10:O,@(2,6)/OH,7://O,8\,Ph,-3:/OH)
endfont;
%***************************************************************************
beginfont("EN:Baicalein","MW:270.24");
- MCf(<30,Ph,3=?6,10:O,@(1,2,6)/OH,9://O,8\,Ph)
+ MCf(<30,Ph,3=?6,9=dl,10:O,@(1,2,6)/OH,7://O,8\,Ph)
endfont;
%***************************************************************************
-beginfont("EN:Baicalein");
- MCf(<30,Ph,3=?6,9=d,10:O,@(1,2,6)/OH,7://O,-2\,Ph)
-endfont;
-%***************************************************************************
beginfont("EN:Reserpine","MW:608.688");
MCf(<54,Ph,-4=?5,-2=?6,-4=?6,-3=?6,9=dl,11:N,7:NH,10:*/H^-60,
@(15^-60,16^60)/*H,
- #20*\,O,!,//O,!,|,Ph,@(-2,-3,-4)/OMe,@(#1,#19~zf>rl)/OMe,
+ #20*\,O,!,//O,!,|,Ph,@(-2,-3,-4)/O!,@(#1,#19~zf>rl)/O!,
#18*\,//O,!,O,!)
endfont;
%***************************************************************************
+beginfont("EN:Nicotine","MW:162.23");
+ MCf(<30,Ph,2:N,4\,|,?5,2:N,2:/Me)
+endfont;
+%***************************************************************************
beginfont("EN:Rotenone","MW:394.423");
- MCf(<-60,?5,$(-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)
+ MCf(<-60,?5,$(-3,-2,-3,-4)?6,$(7,9,-2,-4)d,$(3,17)dr,
+ @(2,13,16)O,10://O,@(11^-60,12^60)*/H,@(-2,-3)/O!,1*\,/Me,!~d)
endfont;
%***************************************************************************
beginfont("EN:Pyrethrin I","MW:328.452");
MCf(<30,?3,@(3^35~wf,3^-35~zf)/Me,1*\,!~dl,iPr,
- 2\*,//O,!,O,-36~zb,|,?5,-2=d,-1:/Me,-3://O,-2\,!4,$(-1,-3)dl)
+ 2\*,//O,!,O,-36~zb,|,?5,-2=d,-1:/Me,-3://O,-2\,!4,$(-1,-3)d)
endfont;
%***************************************************************************
beginfont("EN:Erythromycin","MW:733.937");
@@ -346,7 +345,7 @@
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,
- #3\*,O,30,|,?6`.7,2:O,@(3,5^35)/Me,4:/OH,5^-35:/OMe,
+ #3\*,O,30,|,?6`.7,2:O,@(3,5^35)/Me,4:/OH,5^-35:/O!,
#5\*^30`1.7,O,!,|,?6`.7,6:O,5:/Me,2:/OH,3:/NMeMe)
endfont;
%**************************************************************************
@@ -358,11 +357,11 @@
endfont
%**************************************************************************
beginfont("EN:Mevastatin","MW:390.52")
- MCf(<30,?6,2=d,4:*/H^60,|,-4=?6,2=dl,9:*/Me,
+ MCf(<30,?6,2=d,4:*/H^60,|,-4=?6,2=d,9:*/Me,
#10*\,!,60~wb,|,?6,6:O,-2://O,-4:/*OH,#5\*,O,60,//O,!,*/Me,!2)
endfont
%***************************************************************************
-beginfont("EN:Sesamine","MW:330.336")
+beginfont("EN:Sesamine","MW:354.35")
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
@@ -370,16 +369,16 @@
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)
+ 15=d,6:/OH,8^180:*/H,12:/*OH)
endfont
%**************************************************************************
beginfont("EN:Capsaicin","MW:305.418")
- MCf(<30,Ph,1:/OH,6:/OMe,4\,!,NH,!,//O,|,!8,-3=dr,-1:/Me)
+ MCf(<30,Ph,1:/OH,6:/O!,4\,!,NH,!,//O,|,!8,-3=dr,-1:/Me)
endfont
%***************************************************************************
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)
+ MCf(<30,Ph,3=Ph,7:N,6:/O!,
+ 10\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4*\,!~d,2*,165~zf,60,&5~zb)
endfont
%***************************************************************************
beginfont("EN:Atoropin","MW:289.375")
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 2017-01-03 22:10:16 UTC (rev 42853)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2017-01-03 22:12:39 UTC (rev 42854)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2016.11.15
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2017.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
@@ -44,7 +44,9 @@
\advance\@tempcnta -300\relax%
\put(20,\@tempcnta){\tiny\bf [\the\fontnum] \MOLnameE}%
\advance\@tempcnta -250\relax%
- \put(20,\@tempcnta){\tiny\tt FM:\CALfm { / }MW:\CALmw}%
+ \put(20,\@tempcnta){\tiny\tt MW:\CALmw { / }FM:\CALfm}%
+ \advance\@tempcnta -220\relax%
+ \put(20,\@tempcnta){\tiny\tt MW:\MOLmw(data)}%
\put( 0,0){\makebox(\@tempcntb,\@tempcnta){\@stru{\MOLfile}[\MOLchar]}}%
\end{picture}%
\advance\fontnum\@ne\relax\advance\tnum\@ne\relax%
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2017-01-03 22:10:16 UTC (rev 42853)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2017-01-03 22:12:39 UTC (rev 42854)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2016.11.05
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2017.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.03 or later
+input mcf2graph.mf; %% it must be version 4.06 or later
%------------------------------------------------------------------------
sw_auxout:=0;
sw_mol_frame:=0;
@@ -22,7 +22,7 @@
endfont
%***********************************************************************
beginfont("EN:Valine")
- MCf(<30,NH2,!0,!,COOH,2\,/Me,!)
+ MCf(<30,NH2,!0,/iPr,!,COOH)
endfont
%***********************************************************************
beginfont("EN:Leucine")
@@ -74,7 +74,7 @@
endfont
%***********************************************************************
beginfont("EN:Aspartic acid")
- MCf(<30,NH2,!0,!,COOH,2\,!,COOH)
+ MCf(<30,NH2,!0,/!COOH,!,COOH)
endfont
%***********************************************************************
beginfont("EN:Glutamic acid")
@@ -392,19 +392,19 @@
beginfont("EN:substituent 1")
font_ht#:=25mm#;
sw_clip:=1;
- MCf(<30,!,/Me,!,/Et,!3,/Pr,!,/iPr,!3,/tBu,!,/Ph^-30,!)
+ MCf(<30,!,/Me,!,/!,!3,/!2,!,/iPr,!3,/tBu,!,/Ph^-30,!)
endfont
%***********************************************************************
beginfont("EN:substituent 2")
font_ht#:=15mm#;
sw_clip:=1;
- MCf(<-30,!,//O,!2,/*H,!2,*/H,!2,**?3,!)
+ MCf(<-30,!`1,//O,!2`1,/*H,!2`1,*/H,!2`1,**?3,!`1)
endfont
%***********************************************************************
beginfont("EN:substituent 3")
font_ht#:=18mm#;
sw_clip:=1;
- MCf(<30,``1,!2,/Me~zf`2^30,!2,*/Pr>lr,!2,*/Pr>rl,!)
+ MCf(<30,``1,!2,/Me~zf`2^30,!2,*/!2>lr,!2,*/!2>rl,!)
endfont
%***********************************************************************
beginfont("EN:substituent 3")
@@ -418,11 +418,11 @@
endfont
%***********************************************************************
beginfont("EN:substituent 4")
- font_ht#:=17mm#;
+ font_ht#:=18mm#;
sw_clip:=1;
margin_top_bottom:=2mm;
sw_numberA:=1; numberA_end:=7;
- MCf(<-30,!6,@(2~wf,4~zf,6^-30)/Me)
+ MCf(<-30,!6`1,@(2~wf,4~zf,6^-30)/Me)
endfont
%***********************************************************************
beginfont("EN:substituent 5")
@@ -430,7 +430,7 @@
margin_top_bottom:=2mm;
sw_clip:=1;
sw_numberA:=1; numberA_end:=8;
- MCf(<30,!7`1,@(3)/*Me`2^30,5:*/Pr>lr,7:*/Pr>rl)
+ MCf(<30,!7`1,@(3)/*Me`2^30,5:*/!2>lr,7:*/!2>rl)
endfont
%***********************************************************************
beginfont("EN:chain strech direction mode 1")
@@ -799,12 +799,22 @@
MCd(1,0.8)(0.9,0)(<30,Ph,4:/Cl,3:/F)
endfont
%***********************************************************************
-beginfont("EN:MCf()")
- font_ht#:=20mm#;
+beginfont("EN:MCf() ht")
+ margin_left_right:=margin_top_bottom:=0.5mm;
+ font_wd#:=25mm#;
+ font_ht#:=15mm#;
sw_font_frame:=1;
sw_mol_frame:=1;
- MCf(<30,Ph,4:/Cl,3:/F)
+ MCf(<30,Ph)
endfont
+beginfont("EN:MCf() vt")
+ margin_left_right:=margin_top_bottom:=0.5mm;
+ font_wd#:=13mm#;
+ font_ht#:=25mm#;
+ sw_font_frame:=1;
+ sw_mol_frame:=1;
+ MCf(<30,Ph)
+endfont
%***********************************************************************
beginfont("EN:EXT()")
font_ht#:=26mm#;
@@ -903,9 +913,7 @@
%***********************************************************************
beginfont("EN:Warfarin","CAS:81-81-2","FM:C19H16O4","MW:308.33")
font_ht#:=25mm#;
- MCf(
- <30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,8\,/Ph`1,60,!,//O,!
- )
+ MCf(<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,8\,/Ph`1,60,!,//O,!)
endfont
%***************************************************************************
beginfont("EN:Limonin")
@@ -924,8 +932,8 @@
%***************************************************************************
beginfont("EN:Colchicine","CAS:477-27-0","FM:C21H23NO6","MW:385.41")
font_ht#:=25mm#;
- MCf(<30,Ph,@(1,2,6)/OMe,|,-4=?7,
- |,-5=?7,$(-1,-4,-6)dl,-2://O,-3:/OH,
+ MCf(<30,Ph,@(1,2,6)/O!,|,-4=?7,
+ |,-5=?7,$(-1,-4,-6)dl,-2://O,-3:/O!,
#9\,NH,!,//O,!)
endfont
%***************************************************************************
@@ -946,7 +954,7 @@
%***************************************************************************
beginfont("EN:Quinine","CAS:130-95-0","FM:C20H24N2O2","MW:324.42")
font_ht#:=25mm#;
- MCf(<30,Ph,3=Ph,7:N,6:/OMe,
+ MCf(<30,Ph,3=Ph,7:N,6:/O!,
10\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4*\,!~dr,2*,165~zf,60,&5~zb)
endfont
%***************************************************************************
@@ -959,7 +967,7 @@
beginfont("EN:Rotenone");
font_ht#:=30mm#;
MCf(<-60,?5,$(-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)
+ @(2,13,16)O,10://O,@(11^-60,12^60)*/H,@(-2,-3)/O!,1*\,/Me,!~dl)
endfont;
%***************************************************************************
beginfont("EN:Pyrethrin I");
@@ -969,9 +977,9 @@
%***************************************************************************
beginfont("EN:Validamycin")
font_ht#:=20mm#;
- 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)
+ MCf(<30,?6,@(5,6)/OH,3:/!OH>rl,
+ #4\,O,-60,|,?6,2:O,@(3,4,5)/OH,6:/!OH,
+ #1\,NH,!,|,?6,2=dl,@(4,5,6)/OH,3:/!OH)
endfont
%***************************************************************************
beginfont("EN:Paclitaxel","CAS:33069-62-4","FM:C47H51NO14","MW:853.91")
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 2017-01-03 22:10:16 UTC (rev 42853)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2017-01-03 22:12:39 UTC (rev 42854)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2016.11.15
+% Molecular Coding Format manual by Akira Yamaji 2017.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\usepackage{graphicx}
@@ -55,12 +55,6 @@
%----------------------------------------------------------------------------
\def\INFO#1{\@for\@temp:=#1\do{\mol at sel\@temp}\put at char}%
%----------------------------------------------------------------------------
-\def\figex#1#2#3#4{%
-\makebox[5mm]{}%%
-\makebox[#1]{\tt #2}%
-\makebox[#1]{\tt #3}%
-\makebox[#1]{\tt #4}}%
-%----------------------------------------------------------------------------
\begin{document}
\title{\Huge\sf Molecular Coding Format manual}
\author{Akira Yamaji}
@@ -183,10 +177,13 @@
dl : double left side
dr : double right side
tm : triple
-
<30,!~dm,!~dl,!~dr,!~tm
\end{verbatim}
\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ dm dl dr tm
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Wedge}
\begin{verbatim}
@@ -198,6 +195,10 @@
<30,!~wf,!,!~wb,!,!~zf,!,!~zb
\end{verbatim}
\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ wf wb zf zb
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Vector}
\begin{verbatim}
@@ -207,25 +208,35 @@
<30,!~vf,!,!~vb
\end{verbatim}
\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ vf vb
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Dotted,wave}
\begin{verbatim}
Bn=bond type : change bond type at Bn
- dt : dotted
- wv : wave
+ dt : dotted / wv : wave
<30,!3,1=dt,3=wv
\end{verbatim}
\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ dt wv
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Broad}
\begin{verbatim}
- bd : broad
- bz : broad dotted
+ bd : broad / bz : broad dotted
<30,!3,1=bd,3=bz
\end{verbatim}
\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ bd bz
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Change multi bond type}
\begin{verbatim}
@@ -365,11 +376,15 @@
(4,11)=?4[2] : fuse 2/4 ring to B11..B4
** ?m[n] (4<=m<=6,n=m-2)
- MCd(1,.7)( 0,0)(<30,?6,3=?6,(11,4)=?6[4])
- MCd(1,.6)(.54,1)(<30,?6,3=?6,(11,4)=?5[3])
- MCd(1,.6)( 1,0)(<30,?6,3=?6,(11,4)=?4[2])
+1:MCd(1,.7)( 0,0)(<30,?6,3=?6,(11,4)=?6[4])
+2:MCd(1,.6)(.54,1)(<30,?6,3=?6,(11,4)=?5[3])
+3:MCd(1,.6)( 1,0)(<30,?6,3=?6,(11,4)=?4[2])
\end{verbatim}
\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 1 2 3
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Attached 3 bond}
\begin{verbatim}
@@ -377,10 +392,14 @@
(16,4)=?5[2] : fuse 2/5 ring to B16..B4
** ?m[n] (5<=m<=6,n=m-3)
- MCd(1,.55)(0,0)(?6,$(3,10)?6,(16,4)=?6[3])
- MCd(1,.55)(1,0)(?6,$(3,10)?6,(16,4)=?5[2])
+1:MCd(1,.55)(0,0)(?6,$(3,10)?6,(16,4)=?6[3])
+2:MCd(1,.55)(1,0)(?6,$(3,10)?6,(16,4)=?5[2])
\end{verbatim}
\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 1 2
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Attached 4 bond}
\begin{verbatim}
@@ -405,19 +424,19 @@
\subsection{Substituent}
\subsubsection{Insert substituent}
\begin{verbatim}
+ / : single
<30,!,/Me,!,/Et,!3,/Pr,!,/iPr,
!3,/tBu,!,/Ph^-30,!
- ** Me:methyl Et:ethyl
- Pr:propyl iPr:isopropyl
- tBu:tertial buthyl Ph:phenyl
+ ** Me:methyl Et:ethyl(!)
+ Pr:propyl(!2) iPr:isopropyl
+ tBu:tertial buthyl(!3) Ph:phenyl
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
\subsubsection{Insert modified substituent}
\begin{verbatim}
- / : single
- // : double
+ // : double (double middle)
*/ : wedge forward
/* : wedge dotted forward
** : direct
@@ -425,6 +444,10 @@
<30,!,//O,!,/*H,!,*/H,!,/?3,!,**?3,!
\end{verbatim}
\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ // /* */ **
+\end{verbatim}
%-----------------------------------------------------------------------------
\begin{verbatim}
~ : change type
@@ -432,14 +455,14 @@
` : change length
> : change enviroment
- <30,``1,!,/Me~zf`2^30,!,/Me~zf`2^30,
- !2,*/Pr>lr,!2,*/Pr>rl,!)
+ <30,``1,!,/Me~zf`2^30,
+ !2,*/!2>lr,!2,*/!2>rl,!)
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
\subsubsection{Add substituent}
\begin{verbatim}
- <-30,!17,2:/Me,4:/Et,6:/Pr,
+ <-30,!17,2:/Me,4:/!,6:/!2,
10:/iPr,14:/tBu,16:/Ph^-60
\end{verbatim}
\MCFstructure
@@ -454,10 +477,11 @@
\MCFstructure
%-----------------------------------------------------------------------------
\begin{verbatim}
+
^,`,> : change angle,length,environment
<30,!7`1,
- 3:/*Me`2^30,5:*/Pr>lr,7:*/Pr>rl
+ 3:/*Me`2^30,5:*/!2>lr,7:*/!2>rl
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -585,43 +609,61 @@
\begin{verbatim}
default: margin_top_bottom=0.4mm
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0mm}{0.4mm}{5mm}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0mm 0.4mm 5mm
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Offset thickness of bond}
\begin{verbatim}
default: offset_thickness#=0.2pt#
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0pt}{0.2pt}{0.5pt}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0pt 0.2pt 0.5pt
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Offset of doublebond gap}
\begin{verbatim}
default: offset_bond_gap#=0.3pt#
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0.0pt}{0.3pt}{1.0pt}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0.0pt 0.3pt 1.0pt
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Offset of atom width}
\begin{verbatim}
default: offset_atom#=0.8pt#
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0.0pt}{0.8pt}{2.0pt}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0.0pt 0.8pt 2.0pt
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Offset of wedge width}
\begin{verbatim}
default: offset_wedge#=0.4pt#
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0.0pt}{0.4pt}{1.0pt}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0.0pt 0.4pt 1.0pt
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Max bond length}
\begin{verbatim}
default: max_bond_length#=10mm#
\end{verbatim}
-\MCFstructure\\
-\figex{18mm}{6mm}{8mm}{20mm}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 6mm 8mm 20mm
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsection{Ratio parameter}
%-----------------------------------------------------------------------------
@@ -629,57 +671,81 @@
\begin{verbatim}
default: ratio_thickness_bond=0.015
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0.005}{0.015}{0.030}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0.005 0.015 0.030
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Char/bond thickness}
\begin{verbatim}
default: ratio_char_bond=1.5
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{1.0}{1.5}{2.0}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 1.0 1.5 2.0
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Bondgap/bond length}
\begin{verbatim}
default: ratio_bondgap_bond= 0.15
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0.10}{0.15}{0.20}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0.10 0.15 0.20
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Atom/bond length}
\begin{verbatim}
default: ratio_atom_bond= 0.36
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0.25}{0.36}{0.46}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0.25 0.36 0.46
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Wedge/bond length}
\begin{verbatim}
default: ratio_wedge_bond=0.12
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0.10}{0.12}{0.20}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0.10 0.12 0.20
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Font atom gap/atom length}
\begin{verbatim}
default: ratio_atomgap_atom= 0.050
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0.0}{0.050}{0.12}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0.0 0.050 0.12
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Chain/ring length}
\begin{verbatim}
default: ratio_chain_ring= 0.66
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0.4}{0.65}{1.0}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0.4 0.65 1.0
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Zebra gap/bond length}
\begin{verbatim}
default: ratio_zebragap_bond=0.12
\end{verbatim}
-\MCFstructure\\
-\figex{20mm}{0.06}{0.12}{0.20}
+\MCFstructure
+\vspace{-3mm}%
+\begin{verbatim}
+ 0.06 0.12 0.20
+\end{verbatim}
%-----------------------------------------------------------------------------
\subsection{Drawing mode}
%-----------------------------------------------------------------------------
@@ -842,15 +908,16 @@
%-----------------------------------------------------------------------------
\subsection{Function MCf()}
\begin{verbatim}
- (Draw fit to font size)
-
+ (Draw molecular fit to font size)
MCf(...) : MCd(1,1)(0.5,0.5)(...)
- beginfont()
- MCf(<30,Ph,3:/F,4:/Cl)
- endfont
+ beginfont() beginfont()
+ font_wd#:=25mm#; font_wd#:=13mm#;
+ font_ht#:=15mm#; font_ht#:=25mm#;
+ MCf(<30,Ph) MCf(<30,Ph)
+ endfont endfont
\end{verbatim}
-\MCFstructure
+\MCFstructure\hspace{12mm}\MCFstructure
%-----------------------------------------------------------------------------
\newpage
\subsection{Function EXT()}
@@ -1034,9 +1101,9 @@
%-----------------------------------------------------------------------------
\subsection{Colchicine}
\begin{verbatim}
- <30,Ph,@(1,2,6)/OMe,
+ <30,Ph,@(1,2,6)/O!,
-4=?7,-5=?7,
- $(-1,-4,-6)dl,-2://O,-3:/OH,
+ $(-1,-4,-6)dl,-2://O,-3:/O!,
9\,NH,!,//O,!
\end{verbatim}
\MCFstructure
@@ -1048,7 +1115,7 @@
13=dl,
8:N,@(15,17)O,
9:/*H^180,10:*/H^60,
- 13:*/OH,14:/*OH
+ 13:*/OH,14:/*OMe
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -1065,7 +1132,7 @@
%-----------------------------------------------------------------------------
\subsection{Quinine}
\begin{verbatim}
- <30,Ph,3=Ph,7:N,6:/OMe,
+ <30,Ph,3=Ph,7:N,6:/O!,
10\,*/OH,/H~zf^-60,!,
|,?6,2:N,1:*/H^60,
4*\,!~dr,
@@ -1087,7 +1154,7 @@
<-60,?5,$(-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
+ @(-2,-3)/O!,1*\,/Me,!~dl
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -1101,9 +1168,9 @@
%-----------------------------------------------------------------------------
\subsection{Validamycin}
\begin{verbatim}
- <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
+ <30,?6,@(5,6)/OH,3:/!OH>rl,
+ #4\,O,-60,|,?6,2:O,@(3,4,5)/OH,6:/!OH,
+ #1\,NH,!,|,?6,2=dl,@(4,5,6)/OH,3:/!OH
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -1298,8 +1365,69 @@
M END
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\end{verbatim}%
+%----------------------------------------------------------------------------
\newpage
-%----------------------------------------------------------------------------
+\subsection{LuaTeX file example}
+%############################################################################
+\begin{verbatim}
+%--------------------------------------------------------------------
+\documentclass{article}
+\usepackage{luamplib}%
+\mplibcodeinherit{enable}%
+\mplibverbatim{enable}%
+\everymplib{if unknown Ph1:
+ input mcf2graph.mf;
+ mp_log_name:="temp-info.aux";
+ sw_auxout:=1;
+ fi}%
+%--------------------------------------------------------------------
+\begin{document}
+\noindent%
+%--------------------------------------------------------------------
+\begin{mplibcode}
+ font_wd:=50mm; font_ht:=50mm;
+ beginfont("NO:2","EN:Limonin","MW:470.51")
+ MCf(<30,
+ ?6,$(-3,-4)?6,
+ -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,
+ @(13,15,17,20)O,@(3,12,21)//O,
+ @(4~wf^60,8~zf^60,18^35,18^-35)/Me,
+ @(1^60,5^180,16^60)/*H,
+ 14\*,|,?5,$(1,4)dl,3:O
+ )
+ endfont
+\end{mplibcode}\\
+%--------------------------------------------------------------------
+\begin{mplibcode}
+ font_wd:=80mm; font_ht:=50mm;
+ beginfont("NO:3","EN:beta-carotene","MW:536.87")
+ 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
+\end{mplibcode}\\
+%--------------------------------------------------------------------
+\begin{mplibcode}
+ font_wd:=50mm; font_ht:=50mm;
+ beginfont("NO:4","EN:Gibberellin A3","MW:346.37");
+ MCf(<18,?5,3=?7,5=?6[12],
+ 8*,160`1.3,&3,13=dl,6=wf,8=wb,
+ 5*,40~zf`1,O,60,//O^180,&14~zb,
+ 2:/COOH,7://Me,13:*/OH,8:/*OH,
+ 14:*/Me,@(1^60,4^60)*/H
+ )
+endfont;
+\end{mplibcode}\\
+%--------------------------------------------------------------------
+\end{document}
+%--------------------------------------------------------------------
+\end{verbatim}%
+%############################################################################
+%------------------------------------------------------------------------
+\newpage
\subsection{LaTeX file example}
%############################################################################
\begin{verbatim}
@@ -1333,14 +1461,14 @@
%--------------------------------------------------------------------
\begin{document}
\unitlength=1mm%
-\INFO{F:mcf_man_soc,C:114,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}%
-\INFO{F:mcf_man_soc,C:115,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}%
+\INFO{F:mcf_man_soc,C:115,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}%
+\INFO{F:mcf_man_soc,C:116,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}%
\end{document}
%--------------------------------------------------------------------
\end{verbatim}%
%############################################################################
%------------------------------------------------------------------------
-\INFO{F:mcf_man_soc,C:114,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}%
-\INFO{F:mcf_man_soc,C:115,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}%
+\INFO{F:mcf_man_soc,C:115,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}%
+\INFO{F:mcf_man_soc,C:116,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}%
%------------------------------------------------------------------------
\end{document}
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 2017-01-03 22:10:16 UTC (rev 42853)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2017-01-03 22:12:39 UTC (rev 42854)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2016.10.19
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2017.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.00 or later
+%%% mcf2graph.mf it must be version 4.06 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -94,7 +94,7 @@
MCf(<54,
{,``1,?5,$(2,5)d,4:N,3\,54~dl,|,?5,$(2,4)d,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,,},
+ -1*,24,/*COO!^15,72,//O,,},
4\`1.45,Mg,&17,-1*,&11~vb,-1*,&23~vb,
@(2,9,15,20~zf)/Me,8:/Et,14\,!~dr,
21*,-6~wf,!2,//O,!,O,!2,!~dl,|,!13,@(1,5,9,13)/Me,
@@ -119,7 +119,7 @@
\MOLcaption{0mm}{45mm}\vspace{6mm}\\%
%----------------------------------------------------------------------------
\begin{mplibcode}
- font_wd:=90mm; font_ht:=30mm;
+ font_wd:=80mm; font_ht:=28mm;
beginfont("NO:3","EN:beta-carotene","MW:536.87")
MCf(<30,
?6,3=dl,@(3,5^35,5^-35)/Me,
@@ -143,13 +143,13 @@
\MOLcaption{0mm}{38mm}\vspace{5mm}\\%
%----------------------------------------------------------------------------
\begin{mplibcode}
-font_wd:=60mm; font_ht:=60mm;
+font_wd:=55mm; font_ht:=55mm;
beginfont("NO:5","EN:Erythromycin","MW:733.93");
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,
- #3\*,O,30,|,?6`.7,2:O,@(3,5^35)/Me,4:/OH,5^-35:/OMe,
+ #3\*,O,30,|,?6`.7,2:O,@(3,5^35)/Me,4:/OH,5^-35:/O!,
#5\*^30`1.7,O,!,|,?6`.7,6:O,5:/Me,2:/OH,3:/NMeMe
)
endfont;
@@ -168,8 +168,8 @@
@(3^40,6,9,12)//O,@(2,5,8,11)NH,
@(1^180,4^180)*/H,@(7^-60,10^60,14^60)/*H,
#10*\^-60,60,//O,!,NH2,
- #13*\,NH,!,//O,!,/'(!,iPr)^-35>60,*/H^60,!~zf,NH,!,
- #23\,O,!,|,?6`.7,2:O,3^10:/'(!,OH),@(4,5)/OH,,
+ #13*\,NH,!,//O,!,/!iPr^-35>60,*/H^60,!~zf,NH,!,
+ #23\,O,!,|,?6`.7,2:O,3^10:/!OH,@(4,5)/OH,
-1\,O,!,|,?6`.7,6:O,@(3^35,5)/Me,3^-35:/NH2,4:/OH
)
endfont;
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2017-01-03 22:10:16 UTC (rev 42853)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2017-01-03 22:12:39 UTC (rev 42854)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.05 Copyright (c) 2013-2016 Akira Yamaji
+% mcf2graph ver 4.06 Copyright (c) 2013-2017 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 2016.11";
+message " This is mcf2graph ver 4.0 2017.1";
%-------------------------------------------------------------------------------------------------
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[],
@@ -91,7 +91,7 @@
_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_com(1)(si,dl,dr,db,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,
@@ -163,7 +163,7 @@
def set_def_MC=
save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,{,},<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,|,||,
d,w,z,inside_def_MC;
- inside_def_MC:=1; d:=dl; w:=wf; z:=zf;
+ inside_def_MC:=1; d:=db; w:=wf; z:=zf;
vardef $(text a)tertiary b == $$(a)(b) enddef; tertiarydef a=b == $$(a)(b) enddef;
vardef @(text a)tertiary b == @@(a)(b) enddef; tertiarydef a:b == @@(a)(b) enddef;
vardef #primary a == if numeric a:: a-4095 elseif pair a:: a+(0,-4095) fi enddef;
@@ -208,13 +208,13 @@
endgroup
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def !?(expr a)(expr b) =
+def FR(expr a)(expr b) =
PA(_jp_bond,a) PA(_get_len,a) PA(_push,0)
PA(_chg_len,_ring_len) for i==1 upto b-2:: PA(_mk_bond,360 DIV b) endfor PA(_pop,0)
if a>=1:: PA(_cyc_eB,0) elseif a>=-999:: PA(_cyc_eB,a-b+2) else:: PA(_cyc_eB,a) fi
enddef;
%-------------------------------------------------------------------------------------------------
-def !!?(expr a)(expr b)(expr c) =
+def FFR(expr a)(expr b)(expr c) =
PA(_jp_bond,xpart(a)) PA(_push,0)
if b==6:: PA(_chg_len,0) for i==1 upto c-1:: PA(_mk_bond,60) endfor
elseif b==5:: if c==2:: PA(_chg_len,1.25) PA(_mk_bond,80)
@@ -223,7 +223,7 @@
PA(_pop,0) if ypart(a)<=0:: PA(_cyc_eB,ypart(a)-c+1) else:: PA(_cyc_eB,ypart(a)) fi
enddef;
%-------------------------------------------------------------------------------------------------
-def !??(expr a)(expr b)(expr c) =
+def FRR(expr a)(expr b)(expr c) =
if b==5::
PA(_jp_bond,a) PA(_push,0) PA(_chg_len,c DIV 10) PA(_mk_bond,72-((c-9) MUL 1.5))
PA(_mk_bond,72+(c-9)) PA(_mk_bond,72+(c-9)) PA(_pop,0)
@@ -250,13 +250,13 @@
if known e:: if numeric e::
if (e>=si)and(e<=bd_):: if e==dl:: for list==t:: PA(_dl,list) endfor
else:: for list==t:: PA(_set_adr,list) PA(_set_line,e) endfor fi
- elseif (e>=?3)and(e<=?20):: for list==t:: !?(list)(e-?3+3) endfor
- elseif e==Ph1:: !?(t)(6) PA(_dl,-2) PA(_dl,-4)
- elseif e==Ph2:: !?(t)(6) PA(_dl,-1) PA(_dl,-3) PA(_dl,-5)
+ elseif (e>=?3)and(e<=?20):: for list==t:: FR(list)(e-?3+3) endfor
+ elseif e==Ph1:: FR(t)(6) PA(_dl,-2) PA(_dl,-4)
+ elseif e==Ph2:: FR(t)(6) PA(_dl,-1) PA(_dl,-3) PA(_dl,-5)
elseif comD[e][1]==_fuse::
- if comD[e][2]<=6:: for list==t:: !!?(list)(parD[e][1])(comD[e][2]) endfor
+ if comD[e][2]<=6:: for list==t:: FFR(list)(parD[e][1])(comD[e][2]) endfor
elseif (comD[e][2]>=11)and(comD[e][2]<=15)::
- for list==t:: !??(list)(parD[e][1])(comD[e][2]) endfor
+ for list==t:: FRR(list)(parD[e][1])(comD[e][2]) endfor
fi
fi
elseif color e:: color_list[incr cntC]:=e;
@@ -638,7 +638,7 @@
endgroup
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def draw_bond(expr n,BP,EP,ANG,LN)=
+def draw_bond(expr NN,BP,EP,ANG,LN)=
begingroup
save ww,ap,am,hpt,Ls,Le,pA,pB,pC,pT;
pair Ls,Le;
@@ -650,12 +650,14 @@
if sw_numberB>=1: clipping(0,0,posA[BP],posA[EP],nC);
else: clipping(numS[BP],numS[EP],posA[BP],posA[EP],nC); fi
pickup pencircle scaled bond_pen_wd;
- if known colorB[n]: nB:=colorB[n]; fi
+ if known colorB[NN]: nB:=colorB[NN]; fi
%---------------------------------------------------------------------------------------------
if (LN=si)or(sw_bond_single=1): draw pA 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=db:if ((ANG-ang_br[BP]) mod 360)<=180: nA:=ap; else: nA:=am; fi
+ draw pA Cp(nB); draw sfB(pC,bondgap,nA) 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;
@@ -677,11 +679,11 @@
elseif LN=bd_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 1.6bondgap;
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;
- elseif sw_numberB=3: if numberB_end<cntB: nB:=numberB_end-n+1; else: nB:=cntB-n+1; fi
- else: nB:=n; fi
- draw_atom(n,.5[posA[BP],posA[EP]],0,decimal(nB),1); fi
+ if (sw_numberB>=1)and(NN>=numberB_start)and(NN<=numberB_end):
+ if sw_numberB=2: nB:=NN-numberB_start+1;
+ elseif sw_numberB=3: if numberB_end<cntB: nB:=numberB_end-NN+1; else: nB:=cntB-NN+1; fi
+ else: nB:=NN; fi
+ draw_atom(NN,.5[posA[BP],posA[EP]],0,decimal(nB),1); fi
fi
endgroup
enddef;
@@ -739,12 +741,18 @@
plus:='("+"); minus:='("-"); HH:='("H{_2_}"); NH:='(N,*/*H); NnoH:='(); SO:='(S,//O);
SOO :='(S,//O^-35,//O^35); CHO:='("CHO"); OH:='("OH"); COOH:='("COOH"); CH2:='("C{H_2_}");
CH3:='("C{H_3_}"); CN:='("CN"); NH2:='("N{H_2_}"); NO2:='("N{O_2_}"); SH:='("SH");
-SO3:='("S{O_3_}"); NMe:='(N,/Me); tBu:='(60,-2\,-3*,60); iPr:='(60,-2\); OMe:='(O,!);
-SMe:='(S,!); OEt:='(O,!,Et); SEt:='(S,!,Et); OiPr:='(O,!,iPr); SiPr:='(S,!,iPr);
-OPr:='(O,!,Pr); SPr:='(S,!,Pr); COO:='(//O,!,O); COOMe:='(COO,!); COMe:='(//O,!);
-OCOMe:='(O,!,//O,!); COOEt:='(COO,!,Et); COOiPr:='(COO,!,iPr); COOPr:='(COO,!,Pr);
-COOtBu:='(COO,!,tBu); NMeMe:='(N,/Me,!); NHCOMe:='(NH,!,//O,!); NHiPr:='(NH,!,iPr);
-NHtBu:='(NH,!,tBu);NHH:='(N,/H,!,H); NHMe:='(NH,!); NHEt:='(NH,!,Et);
+SO3:='("S{O_3_}"); NMe:='(N,/Me); tBu:='(60,-2\,-3*,60); iPr:='(60,-2\);
+O!:='(O,!); OMe:=O!; O!2:='(O,!2); OEt:=O!2; O!3:='(O,!3); OPr:=O!3; OiPr:='(O,!,iPr);
+S!:='(S,!); SMe:=S!; S!2:='(S,!2); SEt:=S!2; S!3:='(S,!3); SPr:=S!3; SiPr:='(S,!,iPr);
+COO:='(//O,!,O); COO!:='(COO,!); COOMe:=COO!; CO!:='(//O,!); COMe:=CO!;
+OCO!:='(O,!,//O,!); OCOMe:=OCO!; COO!2:='(COO,!,Et); COOEt:=COO!2;
+COOiPr:='(COO,!,iPr); COO!3:='(COO,!3); COOPr:=COO!3;
+COOtBu:='(COO,!,tBu); NMeMe:='(N,/Me,!); NHCO!:='(NH,!,//O,!); NHCOMe:=NHCO!;
+NHiPr:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHH:='(N,/H,!,H);
+NH!:='(NH,!); NHMe:=NH!; NH!2:='(NH,!2); NHEt:=NH!2; !NH!:='(!,NH,!); !CO!:='(!,//O,!);
+!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !O!:='(!,OMe); !OMe:=!O!; !COOH:='(!,COOH);
+!CH3:='(!,"C{H_3_}"); !CN:='(!,CN); !iPr:='(!,iPr); !tBu:='(!,tBu); !Ph:='(!,Ph);
+!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6);
CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl); CBr2:='(/Br,60,Br); CF3:='(/F,/F^60,60,F);
CCl3:='(/Cl,/Cl^60,60,Cl);CBr3:='(/Br,/Br^60,60,Br);O_H:='(O,!,H);CO_H:='(//O,!,H);
%==================================================================================================
@@ -954,10 +962,10 @@
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;
+ if (lineB[j]>=dl)and(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
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