texlive[42908] Master/texmf-dist: mcf2graph (9jan17)
commits+karl at tug.org
commits+karl at tug.org
Mon Jan 9 23:07:10 CET 2017
Revision: 42908
http://tug.org/svn/texlive?view=revision&revision=42908
Author: karl
Date: 2017-01-09 23:07:10 +0100 (Mon, 09 Jan 2017)
Log Message:
-----------
mcf2graph (9jan17)
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 2017-01-09 13:40:34 UTC (rev 42907)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2017-01-09 22:07:10 UTC (rev 42908)
@@ -1,6 +1,13 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2017-01-03
+ Changelog of mcf2graph software package by Akira Yamaji 2017-01-09
*******************************************************************************
+[ver. 4.07 / 2017-01-09]
+ -add new command '!!' : '!~db'
+ -add new command '!!!' : '!~tm'
+ -add new substituent '/_' : '/Me'
+ -improve molecular weight calculation
+ -update MCF syntax manual
+
[ver. 4.06 / 2017-01-03]
-miner update
-corrected molecular examples
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2017-01-09 13:40:34 UTC (rev 42907)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2017-01-09 22:07:10 UTC (rev 42908)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.06 2017-01-03
+ version : 4.07 2017-01-09
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 2017-01-09 13:40:34 UTC (rev 42907)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2017-01-09 22:07:10 UTC (rev 42908)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2017.01.03
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2017.01.09
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.06 or later
+input mcf2graph.mf; %%% it must be version 4.07 or later
%-------------------------------------------------------------------------
font_wd#:=33mm#;
font_ht#:=24mm#;
@@ -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,!~dl,N,!,CN)
+ MCf(<30,Ph,2:N,1:/Cl,4\,!,N,/_,!,/_,!!,N,!,CN)
endfont
%***************************************************************************
beginfont("EN:Imidacloprid","MW:255.662")
@@ -36,11 +36,11 @@
endfont
%***************************************************************************
beginfont("EN:Thiamethoxam","MW:291.71")
- MCf(<30,?6,@(4,6)N,2:O,6:/Me,5\\,N,!,NO2,4\,!,|,?5,$(1,3)d,3:N,5:S,4:/Cl)
+ MCf(<30,?6,@(4,6)N,2:O,6:/_,5\\,N,!,NO2,4\,!,|,?5,$(1,3)d,3:N,5:S,4:/Cl)
endfont
%***************************************************************************
beginfont("EN:Tebufenozide","MW:352.478")
- MCf(<30,Ph,6:/Et,3\,//O,!,NH,!,N,/tBu,!,//O,!,|,Ph,@(3,5)/Me)
+ MCf(<30,Ph,6:/Et,3\,//O,!,NH,!,N,/tBu,!,//O,!,|,Ph,@(3,5)/_)
endfont
%***************************************************************************
beginfont("EN:Pyridaphenthion","MW:340.334")
@@ -48,11 +48,11 @@
endfont
%***************************************************************************
beginfont("EN:Fenitrothion","MW:277.231")
- MCf(<30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/Me,4:/NO2)
+ MCf(<30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,4:/NO2)
endfont
%***************************************************************************
beginfont("EN:Permethrin","MW:391.288")
- MCf(<-30,?3,2^-35:*/Me,2^35:/*Me,1\,!~d,/Cl,!,Cl,
+ MCf(<-30,?3,2^-35:*/_,2^35:/*_,1\,!!,/Cl,!,Cl,
3\,//O,!,O,!2,|,Ph,3\,O,-60,Ph)
endfont
%***************************************************************************
@@ -61,11 +61,11 @@
endfont
%***************************************************************************
beginfont("EN:Azoxystorbin","MW:403.394")
- MCf(<30,Ph,2:/CN,3\,O,!,|,Ph,@(4,6)N,3\,O,!,|,Ph,2\,/COOMe,!~dl,!,O,!)
+ MCf(<30,Ph,2:/CN,3\,O,!,|,Ph,@(4,6)N,3\,O,!,|,Ph,2\,/COO!,!!,!,O,!)
endfont
%***************************************************************************
beginfont("EN:Isoprothiolane","MW:290.392")
- MCf(<30,!,/Me,!,O,!,//O,|,!2,//O,!,O,!,/Me,!,2\\,|,?5,@(2,5)S)
+ MCf(<30,!,/_,!,O,!,//O,|,!2,//O,!,O,!,/_,!,2\\,|,?5,@(2,5)S)
endfont
%***************************************************************************
beginfont("EN:Etridiazole","MW:247.518")
@@ -112,15 +112,15 @@
endfont
%***************************************************************************
beginfont("EN:Oxadiargyl","MW:341.19")
- MCf(<30,Ph,@(1,3)/Cl,4\,|,?5,2=d,@(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,!!!)
endfont
%***************************************************************************
beginfont("EN:Oxaziclomefone","MW:376.277")
- MCf(<30,?6,6=dl,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:/_,5://O,6:/Ph,4\,/_^35,/_^-35,!,|,Ph,@(3,5)/Cl)
endfont
%***************************************************************************
beginfont("EN:Cafenstrole","MW:350.437")
- MCf(<30,Ph,@(2,4,6)/Me,3\,SOO,!,|,?5,$(2,5)d,@(2,4,5)N,4\,//O,!,N,/Et,!2)
+ MCf(<30,Ph,@(2,4,6)/_,3\,SOO,!,|,?5,$(2,5)d,@(2,4,5)N,4\,//O,!,N,/Et,!2)
endfont
%***************************************************************************
beginfont("EN:Cyclosulfamuron","MW:421.428")
@@ -129,19 +129,19 @@
endfont
%***************************************************************************
beginfont("EN:Napropamide","MW:271.36")
- MCf(<-30,Ph,3=Ph,10\,O,!,/Me^35,/Me^-35,!,//O,!,N,/Et,!)
+ MCf(<-30,Ph,3=Ph,10\,O,!,/_^35,/_^-35,!,//O,!,N,/Et,!)
endfont
%***************************************************************************
beginfont("EN:Pyributicarb","MW:330.446")
- MCf(<30,Ph,5:/tBu,3\,O,!,//S,!,N,/Me,!,|,Ph,3:/O!)
+ MCf(<30,Ph,5:/tBu,3\,O,!,//S,!,N,/_,!,|,Ph,3:/O!)
endfont
%***************************************************************************
beginfont("EN:Propyzamide","MW:256.126")
- MCf(<30,Ph,@(1,5)/Cl,3\,//O,!,NH,!,/Me^35,/Me^-35,!,!~tm)
+ MCf(<30,Ph,@(1,5)/Cl,3\,//O,!,NH,!,/_^35,/_^-35,!,!!!)
endfont
%***************************************************************************
beginfont("EN:Pendimethalin","MW:281.312")
- MCf(<30,Ph,@(1,2)/Me,@(3,5)/NO2,4\,NH,!,/Et,!2)
+ MCf(<30,Ph,@(1,2)/_,@(3,5)/NO2,4\,NH,!,/Et,!2)
endfont
%***************************************************************************
beginfont("EN:Benfluralin","MW:335.283")
@@ -157,7 +157,7 @@
endfont
%***************************************************************************
beginfont("EN:Tricyclazole","MW:189.236")
- MCf(<30,Ph,2:/Me,|,-4=?5,1:N,3:S,|,-3=?5,$(2,4)d,@(2,3)N)
+ MCf(<30,Ph,2:/_,|,-4=?5,1:N,3:S,|,-3=?5,$(2,4)d,@(2,3)N)
endfont
%***************************************************************************
beginfont("EN:Phthalide","MW:271.91")
@@ -165,7 +165,7 @@
endfont
%***************************************************************************
beginfont("EN:Probenazole","MW:223.246")
- MCf(<12,Ph,|,-4=?5,-2=dl,1:SOO,2:N,3\,O,!2,!~dl)
+ MCf(<12,Ph,|,-4=?5,-2=dl,1:SOO,2:N,3\,O,!2,!!)
endfont
%***************************************************************************
beginfont("EN:Simetryn","MW:213.303")
@@ -173,24 +173,24 @@
endfont
%***************************************************************************
beginfont("EN:Rifampicin","MW:822.94")
- MCf(<30,Ph,6:/Me^30,5:/OH,|,-6=?5,1:O,3://O,2:/*Me^60,
+ MCf(<30,Ph,6:/_^30,5:/OH,|,-6=?5,1:O,3://O,2:/*_^60,
|,-8=?6,$(2,4)dl,@(1,4)/OH,
- {,``1,-2\,NH,60,//O,-60,/Me,60~dl,60,60~dl,-60,
- */Me,60,/*OH,-60,/*Me,60,/*OH,60,*/Me^30,-60,
- 60,/*Me^30,-53,66,-53~dl,66`1.2,O,},,
- -4:/*O!,-6*,-30,O,!,//O,!,#11\,!~d,N,!,|,?6,@(1,4)N,4:/Me)
+ {,``1,-2\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60,
+ */_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60,
+ 60,/*_^30,-53,66,-53~dl,66`1.2,O,},,
+ -4:/*O!,-6*,-30,O,!,//O,!,#11\,!!,N,!,|,?6,@(1,4)N,4:/_)
endfont
%***************************************************************************
beginfont("EN:Wortmannin","MW:428.43")
MCf(<30,?6,$(-4,-2)?6,-4=?5,(2,7)=?5[3],
6:O,1://O,$(7,10)d,8://O,17://O,-3=d,-1:O,
- @(4,12)*/Me^60,11:/*H^-60,
+ @(4,12)*/_^60,11:/*H^-60,
#5\*,60,O,!,#14\*^-25,//O,!,O,!)
endfont
%***************************************************************************
beginfont("EN:Ampicillin","MW:349.405")
MCf(<45,?4,-3=?5,2:N,7:S,
- @(3^45,4^-45)/*H,1://O^15,5:/*COOH^-18,@(6^35,6^-35)/Me,
+ @(3^45,4^-45)/*H,1://O^15,5:/*COOH^-18,@(6^35,6^-35)/_,
,4*\^75,NH,!,//O,!,/*NH2,!,Ph)
endfont
%***************************************************************************
@@ -201,7 +201,7 @@
endfont
%**************************************************************************
beginfont("EN:Oceltamivir","MW:312.41")
- MCf(<30,?6,3=d,1:/NH2,3:/COO!2,6:/NHCOMe,5\~zf,O,!,/Et,!2)
+ MCf(<30,?6,3=d,1:/NH2,3:/COO!2,6:/NHCO!,5\~zf,O,!,/Et,!2)
endfont
%***************************************************************************
beginfont("EN:Luciferin","MW:280.33")
@@ -211,22 +211,22 @@
beginfont("EN:Chlorophyll a","MW:893.509")
MCf(<54,{,``1,?5,$(2,5)dl,4:N,3\,54~dl,|,?5,$(2,4)dl,5:N,
-2\,54~dl,|,?5,2=d,5:N,-2\~dl,54,|,?5,5=d,5:N,-2\~dl,,
- -1*,24,/*COOMe^15,72,//O,,},
- @(2,9,15,20~zf)/Me,8:/Et,14\,!~d,
+ -1*,24,/*COO!^15,72,//O,,},
+ @(2,9,15,20~zf)/_,8:/Et,14\,!!,
#4\`1.45,Mg,&17,-1*,&11~vb,-1*,&23~vb,
- #21*,-6~wf,!2,//O,!,O,!2,!~dl,|,!13,@(1,5,9,13)/Me)
+ #21*,-6~wf,!2,//O,!,O,!2,!!,|,!13,@(1,5,9,13)/_)
endfont
%**************************************************************************
beginfont("EN:Gibberellin A3","MW:346.379");
MCf(<18,?5,3=?7,5=?6[12],8*,160`1.3,&3,13=dl,6=wf,8=wb,
5*,40~zf`1,O,50,//O^180,&14~zb,
- 2:/COOH,7://Me,13:*/OH,8:/*OH,14:*/Me,@(1^60,4^60)*/H)
+ 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,@(1^60,4^60)*/H)
endfont;
%**************************************************************************
beginfont("EN:Cholesterol","MW:386.664")
MCf(<30,?6,$(-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,!)
+ 1:*/OH,@(4,12)*/_^60,
+ 10:/*H^180,@(11,-1)/*H^-60,9:*/H^60,-1\^17,/*_,!4,/_,!)
endfont
%***************************************************************************
beginfont("EN:Lycorine","MW:287.315")
@@ -241,13 +241,13 @@
endfont
%***************************************************************************
beginfont("EN:beta-Carotene","MW:536.888")
- MCf(<30,?6,3=dl,@(3,5^35,5^-35)/Me,
- 4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr,@(3,7,12,16)/Me,
- |,?6,6=d,@(6,2^35,2^-35)/Me)
+ MCf(<30,?6,3=dl,@(3,5^35,5^-35)/_,
+ 4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr,@(3,7,12,16)/_,
+ |,?6,6=d,@(6,2^35,2^-35)/_)
endfont
%**************************************************************************
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)
+ MCf(<30,Ph,3=?6,7:O,@(1,2,5)/_,8:/*_^60,6:/OH,8\,|,!12,@(4,8)/*_,12:/_)
endfont
%**************************************************************************
beginfont("EN:Quercetin","MW:302.24")
@@ -257,7 +257,7 @@
beginfont("EN:Limonin","MW:470.518")
MCf(<30,?6,$(-3,-4)?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,
@(13,15,17,20)O,@(3,12,21)//O,
- @(4~wf^60,8~zf^60,18^35,18^-35)/Me,@(1^60,5^180,16^60)/*H,
+ @(4~wf^60,8~zf^60,18^35,18^-35)/_,@(1^60,5^180,16^60)/*H,
14\*,|,?5,$(1,4)dl,3:O)
endfont
%**************************************************************************
@@ -277,12 +277,12 @@
endfont
%***************************************************************************
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)
+ MCf(<30,?6,3=d,@(2,6)N,@(2,6)/_,@(1,5)//O,|,-4=?5,2=dl,@(1,3)N,3:/_)
endfont
%**************************************************************************
beginfont("EN:Acronycine","MW:321.376")
- 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)
+ MCf(<30,Ph,|,-4=?6,1:N,4://O,,1:/_,-3=Ph2,-1:/O!,
+ |,-4=?6,2=d,4:O,-2^-35:/_,-2^35:/_)
endfont
%***************************************************************************
beginfont("EN:Ibotenic acid","MW:158.113")
@@ -290,7 +290,7 @@
endfont
%**************************************************************************
beginfont("EN:Piperine","MW:285.343")
- MCf(<30,Ph,|,-1=?5,@(1,3)O,#4\,!~d,!,!~d,!,//O,!,|,?6,1:N)
+ MCf(<30,Ph,|,-1=?5,@(1,3)O,#4\,!!,!,!!,!,//O,!,|,?6,1:N)
endfont
%***************************************************************************
beginfont("EN:Febrifugine","MW:301.346")
@@ -298,7 +298,7 @@
endfont
%***************************************************************************
beginfont("EN:Mitomycine C","MW:334.332")
- MCf(<30,?6,$(3,6)dl,@(2,5)//O,1:/Me,|,-4=?5,1:N,
+ MCf(<30,?6,$(3,6)dl,@(2,5)//O,1:/_,|,-4=?5,1:N,
#6:/NH2,|,-3=?5,|,-2=?3,-1=wb,-2=wf,-1:NH,
#8:/*O!^35,#9\`1^17.9,!,O,!,//O,!,NH2)
endfont
@@ -328,37 +328,37 @@
endfont;
%***************************************************************************
beginfont("EN:Nicotine","MW:162.23");
- MCf(<30,Ph,2:N,4\,|,?5,2:N,2:/Me)
+ MCf(<30,Ph,2:N,4\,|,?5,2:N,2:/_)
endfont;
%***************************************************************************
beginfont("EN:Rotenone","MW:394.423");
MCf(<-60,?5,$(-3,-2,-3,-4)?6,$(7,9,-2,-4)d,$(3,17)dr,
- @(2,13,16)O,10://O,@(11^-60,12^60)*/H,@(-2,-3)/O!,1*\,/Me,!~d)
+ @(2,13,16)O,10://O,@(11^-60,12^60)*/H,@(-2,-3)/O!,1*\,/_,!!)
endfont;
%***************************************************************************
beginfont("EN:Pyrethrin I","MW:328.452");
- MCf(<30,?3,@(3^35~wf,3^-35~zf)/Me,1*\,!~dl,iPr,
- 2\*,//O,!,O,-36~zb,|,?5,-2=d,-1:/Me,-3://O,-2\,!4,$(-1,-3)d)
+ MCf(<30,?3,@(3^35~wf,3^-35~zf)/_,1*\,!!,iPr,
+ 2\*,//O,!,O,-36~zb,|,?5,-2=d,-1:/_,-3://O,-2\,!4,$(-1,-3)d)
endfont;
%***************************************************************************
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,
+ 14:O,13:/*Et,@(1,9)//O,@(2,10)*/_,@(4,6^-35,8,12^35)/*_,
@(6^35,11,12^-35)*/OH,
- #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)
+ #3\*,O,30,|,?6`.7,2:O,@(3,5^35)/_,4:/OH,5^-35:/O!,
+ #5\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/NMeMe)
endfont;
%**************************************************************************
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,
+ @(4^35,4^-35,6)/_,@(3^-60,15)*/OH,8:/*H^-60,9:*/_^60,10://O,
#1\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
#7\*,O,-45,//O,60,Ph,#11*\,O,-60,//O,60,#12\*^-15,O,60,//O,-60)
endfont
%**************************************************************************
beginfont("EN:Mevastatin","MW:390.52")
- 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)
+ MCf(<30,?6,2=d,4:*/H^60,|,-4=?6,2=d,9:*/_,
+ #10*\,!,60~wb,|,?6,6:O,-2://O,-4:/*OH,#5\*,O,60,//O,!,*/_,!2)
endfont
%***************************************************************************
beginfont("EN:Sesamine","MW:354.35")
@@ -368,22 +368,22 @@
%**************************************************************************
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,
+ 7*,60~wf`0.75,70~si_`1.3,45,N,/_,&9~wb,
15=d,6:/OH,8^180:*/H,12:/*OH)
endfont
%**************************************************************************
beginfont("EN:Capsaicin","MW:305.418")
- MCf(<30,Ph,1:/OH,6:/O!,4\,!,NH,!,//O,|,!8,-3=dr,-1:/Me)
+ MCf(<30,Ph,1:/OH,6:/O!,4\,!,NH,!,//O,|,!8,-3=d,-1:/_)
endfont
%***************************************************************************
beginfont("EN:Quinine","MW:324.424")
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)
+ 10\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4*\,!!,2*,165~zf,60,&5~zb)
endfont
%***************************************************************************
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)
+ #1\~zb^-120,|,?7`1.1,6*\^190`1.25,N,/_,&3~wb,#3:/!OH~wv)
endfont
%***************************************************************************
bye
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 2017-01-09 13:40:34 UTC (rev 42907)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2017-01-09 22:07:10 UTC (rev 42908)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2017.01.03
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2017.01.09
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2017-01-09 13:40:34 UTC (rev 42907)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2017-01-09 22:07:10 UTC (rev 42908)
@@ -18,7 +18,7 @@
endfont
%***********************************************************************
beginfont("EN:Alanine")
- MCf(<30,NH2,!0,/Me,!,COOH)
+ MCf(<30,NH2,!0,/_,!,COOH)
endfont
%***********************************************************************
beginfont("EN:Valine")
@@ -26,23 +26,23 @@
endfont
%***********************************************************************
beginfont("EN:Leucine")
- MCf(<30,NH2,!0,!,COOH,2\,!,/Me,!)
+ MCf(<30,NH2,!0,!,COOH,2\,!,/_,!)
endfont
%***********************************************************************
beginfont("EN:Isoleucine")
- MCf(<30,NH2,!0,!,COOH,2\,/Me,!2)
+ MCf(<30,NH2,!0,!,COOH,2\,/_,!2)
endfont
%***********************************************************************
beginfont("EN:Serine")
- MCf(<30,NH2,!0,!,COOH,2\,!,OH)
+ MCf(<30,NH2,!0,!,COOH,2:/!OH)
endfont
%***********************************************************************
beginfont("EN:Threonine")
- MCf(<30,NH2,!0,!,COOH,2\,/Me,!,OH)
+ MCf(<30,NH2,!0,!,COOH,2\,/_,!,OH)
endfont
%***********************************************************************
beginfont("EN:Cysteine")
- MCf(<30,NH2,!0,!,COOH,2\,!,SH)
+ MCf(<30,NH2,!0,!,COOH,2:/!SH)
endfont
%***********************************************************************
beginfont("EN:Methionine")
@@ -50,7 +50,7 @@
endfont
%***********************************************************************
beginfont("EN:Phenylalanine")
- MCf(<30,NH2,!0,!,COOH,2\,!,Ph)
+ MCf(<30,NH2,!0,!,COOH,2:/!Ph)
endfont
%***********************************************************************
beginfont("EN:Tyrosine")
@@ -111,7 +111,7 @@
ratio_chain_ring:=1;
%----------------------------------------------------------------------
MCf(<30,-60,60,-90,120,-90,60,
- @(1^-60,2^60,3^-45,4^30,5^-45,6^60)/Me~dt`.4
+ @(1^-60,2^60,3^-45,4^30,5^-45,6^60)/_~dt`.4
)
endfont
%***********************************************************************
@@ -122,7 +122,7 @@
ratio_chain_ring:=1;
%----------------------------------------------------------------------
MCf(<30,!6,
- @(1^-60,2^60,3^-60,4^60,5^-60,6^60)/Me~dt`.6
+ @(1^-60,2^60,3^-60,4^60,5^-60,6^60)/_~dt`.6
)
endfont
%***********************************************************************
@@ -193,16 +193,17 @@
sw_clip:=1;
sw_numberB:=1;
numberB_end:=5;
- MCf(``1,0,0,<90,0,<-90,0,0,$(1,2,3,4,5)vf,@(3,4^180)/Me~dt`.5)
+ MCf(``1,0,0,<90,0,<-90,0,0,$(1,2,3,4,5)vf,@(3,4^180)/_~dt`.5)
endfont
%***********************************************************************
beginfont("EN:change bond 1")
+ font_wd#:=70mm#;
font_ht#:=12mm#;
bond_len#:=8mm#;
sw_clip:=1;
ratio_chain_ring:=1;
margin_top_bottom:=3mm;
- MCf(<30,!~dm,!,!~dl,!,!~dr,!,!~tm)
+ MCf(<30,!~dm,!,!~dl,!,!~dr,!~db,!~db,!,!~tm)
endfont
%***********************************************************************
beginfont("EN:change bond 2")
@@ -254,7 +255,7 @@
sw_clip:=1;
font_ht#:=20mm#;
ratio_chain_ring:=1;
- MCf(<-30,!8,!,60,90`8,@(2~si_,4~wf_,6~wb_,8~bd_)/Me`2)
+ MCf(<-30,!8,!,60,90`8,@(2~si_,4~wf_,6~wb_,8~bd_)/_`2)
endfont
%***********************************************************************
beginfont("EN:change bond length1")
@@ -392,7 +393,7 @@
beginfont("EN:substituent 1")
font_ht#:=25mm#;
sw_clip:=1;
- MCf(<30,!,/Me,!,/!,!3,/!2,!,/iPr,!3,/tBu,!,/Ph^-30,!)
+ MCf(<30,!,/_,!,/!,!3,/!2,!,/iPr,!3,/tBu,!,/Ph^-30,!)
endfont
%***********************************************************************
beginfont("EN:substituent 2")
@@ -404,7 +405,7 @@
beginfont("EN:substituent 3")
font_ht#:=18mm#;
sw_clip:=1;
- MCf(<30,``1,!2,/Me~zf`2^30,!2,*/!2>lr,!2,*/!2>rl,!)
+ MCf(<30,``1,!2,/_~zf`2^30,!2,*/!2>lr,!2,*/!2>rl,!)
endfont
%***********************************************************************
beginfont("EN:substituent 3")
@@ -414,7 +415,7 @@
sw_numberA:=1;
sw_clip:=1;
numberA_end:=17;
- MCf(<-30,!16,2:/Me,4:/Et,6:/Pr,10:/iPr,14:/tBu,16:/Ph^-60)
+ MCf(<-30,!16,2:/_,4:/Et,6:/Pr,10:/iPr,14:/tBu,16:/Ph^-60)
endfont
%***********************************************************************
beginfont("EN:substituent 4")
@@ -422,7 +423,7 @@
sw_clip:=1;
margin_top_bottom:=2mm;
sw_numberA:=1; numberA_end:=7;
- MCf(<-30,!6`1,@(2~wf,4~zf,6^-30)/Me)
+ MCf(<-30,!6`1,@(2~wf,4~zf,6^-30)/_)
endfont
%***********************************************************************
beginfont("EN:substituent 5")
@@ -430,7 +431,7 @@
margin_top_bottom:=2mm;
sw_clip:=1;
sw_numberA:=1; numberA_end:=8;
- MCf(<30,!7`1,@(3)/*Me`2^30,5:*/!2>lr,7:*/!2>rl)
+ MCf(<30,!7`1,@(3)/*_`2^30,5:*/!2>lr,7:*/!2>rl)
endfont
%***********************************************************************
beginfont("EN:chain strech direction mode 1")
@@ -499,7 +500,7 @@
beginfont("EN:User definition")
font_ht#:=15mm#;
sw_clip:=1;
- iBuOH:='(!,/Me,!,OH);
+ iBuOH:='(!,/_,!,OH);
MCf(<30,?6,@(4,6)/iBuOH)
endfont
%***********************************************************************
@@ -507,7 +508,7 @@
font_ht#:=15mm#;
margin_left_right:=2mm;
sw_clip:=1;
- MCf(<30,!3,/'(!,/Me,!,OH),!3)
+ MCf(<30,!3,/'(!,/_,!,OH),!3)
endfont
%***********************************************************************
beginfont("EN:Font size")
@@ -516,7 +517,7 @@
sw_font_frame:=1;
MCf(<30,
?6,-4=?5,$(3,8)dl,@(2,6,7,9)N,
- @(2,6,9)/Me,@(1,5)//O)
+ @(2,6,9)/_,@(1,5)//O)
endfont
%***********************************************************************
beginfont("EN:margin_left_right")
@@ -571,11 +572,11 @@
%***********************************************************************
beginfont("EN:offset_wedge") offset_wedge#:=0.0pt#;
font_ht#:=14mm#;
- MCd(1,1)(0.08, .5)(<30,?6,5:*/Me)
+ MCd(1,1)(0.08, .5)(<30,?6,5:*/_)
offset_wedge#:=0.4pt#; %<<== default
- MCd(1,1)(.5, .5)(<30,?6,5:*/Me)
+ MCd(1,1)(.5, .5)(<30,?6,5:*/_)
offset_wedge#:=1.0pt#;
- MCd(1,1)(0.92, .5)(<30,?6,5:*/Me)
+ MCd(1,1)(0.92, .5)(<30,?6,5:*/_)
endfont
%***********************************************************************
beginfont("EN:max_bond_length")
@@ -632,11 +633,11 @@
beginfont("EN:ratio_wedge_bond")
font_ht#:=15mm#;
ratio_wedge_bond:=0.1;
- MCd(1,1)(0.08, .5)(<30,?6,5:*/Me)
+ MCd(1,1)(0.08, .5)(<30,?6,5:*/_)
ratio_wedge_bond:=0.12; %<<== default
- MCd(1,1)(.5, .5)(<30,?6,5:*/Me)
+ MCd(1,1)(.5, .5)(<30,?6,5:*/_)
ratio_wedge_bond:=0.2;;
- MCd(1,1)(0.92, .5)(<30,?6,5:*/Me)
+ MCd(1,1)(0.92, .5)(<30,?6,5:*/_)
endfont
%***********************************************************************
beginfont("EN:ratio_atomgap_atom")
@@ -664,11 +665,11 @@
beginfont("EN:ratio_zebragap_bond")
font_ht#:=15mm#;
ratio_zebragap_bond:=0.06;
- MCd(1,1)(0.08, .5)(<-30,!2,2:/*Me`1)
+ MCd(1,1)(0.08, .5)(<-30,!2,2:/*_`1)
ratio_zebragap_bond:=0.12; %<<== default
- MCd(1,1)( .5, .5)(<-30,!2,2:/*Me`1)
+ MCd(1,1)( .5, .5)(<-30,!2,2:/*_`1)
ratio_zebragap_bond:=0.20;
- MCd(1,1)(0.92, .5)(<-30,!2,2:/*Me`1)
+ MCd(1,1)(0.92, .5)(<-30,!2,2:/*_`1)
endfont
%***********************************************************************
beginfont("EN:Switwch numberingA")
@@ -881,7 +882,7 @@
font_ht#:=15mm#;
sw_logout:=sw_info_weight:=sw_info_formula:=1;
MCf(<30,?6,-4=?5,$(3,8)dl,
- @(2,6,7,9)N,@(2,6,9)/Me,@(1,5)//O)
+ @(2,6,7,9)N,@(2,6,9)/_,@(1,5)//O)
endfont
%***********************************************************************
%% Output additional infomation
@@ -888,7 +889,7 @@
beginfont("EN:Tocopherol","CAS:59-02-9","FM:C29H50O2","MW:430.71")
font_ht#:=15mm#;
sw_logout:=1;
- MCf(<30,Ph,3=?6,7:O,@(1,2,5)/Me,8:/*Me^60,6:/OH,8\,|,!12,@(4,8)/*Me,12:/Me)
+ MCf(<30,Ph,3=?6,7:O,@(1,2,5)/_,8:/*_^60,6:/OH,8\,|,!12,@(4,8)/*_,12:/_)
endfont
%***********************************************************************
%% Change infomation separater
@@ -896,7 +897,7 @@
font_ht#:=15mm#;
MCf(<45,
?4,2:N,2=?5,-1:S,
- @(3^45,4^-45)/*H,1://O^15,5:/*COOH^-18,@(6^35,6^-35)/Me,
+ @(3^45,4^-45)/*H,1://O^15,5:/*COOH^-18,@(6^35,6^-35)/_,
4*\^75,NH,!,//O,!,/*NH2,!,Ph
)
endfont
@@ -905,9 +906,9 @@
font_ht#:=15mm#;
MCf(
<30,?6,$(-4,-2)?6,-4=?5,7=dl,
- 1:*/OH,@(4,12)*/Me^60,9:*/H^60,
+ 1:*/OH,@(4,12)*/_^60,9:*/H^60,
10:/*H^180,11:/*H^-60,17:/*H^-54,
- -1\^18,/*Me,-60,!3,/Me,!,
+ -1\^18,/*_,-60,!3,/_,!,
)
endfont
%***********************************************************************
@@ -920,7 +921,7 @@
font_ht#:=30mm#;
MCf(<30,?6,$(-3,-4)?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,
@(13,15,17,20)O,@(3,12,21)//O,
- @(4~wf^60,8~zf^60,18^35,18^-35)/Me,@(1^60,5^180,16^60)/*H,
+ @(4~wf^60,8~zf^60,18^35,18^-35)/_,@(1^60,5^180,16^60)/*H,
14\*,|,?5,$(1,4)dl,3:O)
endfont
%***************************************************************************
@@ -949,30 +950,30 @@
font_ht#:=20mm#;
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)
+ 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,@(1^60,4^60)*/H)
endfont
%***************************************************************************
beginfont("EN:Quinine","CAS:130-95-0","FM:C20H24N2O2","MW:324.42")
font_ht#:=25mm#;
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)
+ 10\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4*\,!!,2*,165~zf,60,&5~zb)
endfont
%***************************************************************************
beginfont("EN:Atoropin","CAS:51-55-8","FM:C17H23NO3","MW:289.37")
font_ht#:=25mm#;
MCf(<-30,O,!,//O,!,!,Ph,
- #1\~zb^-120,|,?7,6*\^190`1.12,N,/Me,&3~wb,#3\~wv,!,OH)
+ #1\~zb^-120,|,?7,6*\^190`1.12,N,/_,&3~wb,#3\~wv,!,OH)
endfont
%***************************************************************************
beginfont("EN:Rotenone");
font_ht#:=30mm#;
MCf(<-60,?5,$(-3,-2,-3,-4)?6,$(7,9,-2,-4)dl,$(3,17)dr,
- @(2,13,16)O,10://O,@(11^-60,12^60)*/H,@(-2,-3)/O!,1*\,/Me,!~dl)
+ @(2,13,16)O,10://O,@(11^-60,12^60)*/H,@(-2,-3)/O!,1*\,/_,!!)
endfont;
%***************************************************************************
beginfont("EN:Pyrethrin I");
- MCf(<30,?3,@(3^35~wf,3^-35~zf)/Me,1*\,!~dl,iPr,
- 2\*,//O,!,O,-36~zb,|,?5,-2=d,-1:/Me,-3://O,-2\,!4,$(-1,-3)dl)
+ MCf(<30,?3,@(3^35~wf,3^-35~zf)/_,1*\,!!,iPr,
+ 2\*,//O,!,O,-36~zb,|,?5,-2=d,-1:/_,-3://O,-2\,!4,$(-1,-3)dl)
endfont;
%***************************************************************************
beginfont("EN:Validamycin")
@@ -985,7 +986,7 @@
beginfont("EN:Paclitaxel","CAS:33069-62-4","FM:C47H51NO14","MW:853.91")
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,
+ @(4^35,4^-35,6)/_,@(3^-60,15)*/OH,8:/*H^-60,9:*/_^60,10://O,
1\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
7\*,O,-45,//O,60,Ph,11*\,O,-60,//O,60,12\*^-15,O,60,//O,-60)
endfont
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 2017-01-09 13:40:34 UTC (rev 42907)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2017-01-09 22:07:10 UTC (rev 42908)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2017.01.03
+% Molecular Coding Format manual by Akira Yamaji 2017.01.09
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\usepackage{graphicx}
@@ -78,7 +78,7 @@
\newpage
\section{Introduction}
Molecular Coding Format(MCF) is new linear notation
- represent chemical structure diagrams.
+represent chemical structure diagrams.
This 'Coding' is named from coding(programing) technique
like adressing,grouping,macro,etc.
There are no Meta language commands in MCF.
@@ -173,22 +173,25 @@
\subsubsection{Double,triple}
\begin{verbatim}
a~type : ~~type,a
- dm : double middle
- dl : double left side
- dr : double right side
- tm : triple
- <30,!~dm,!~dl,!~dr,!~tm
+ dm : double middle
+ dl : double left side
+ dr : double right side
+ db : double left or right side
+ tm : triple
+ !! : !~db / !!! : !~tm
+
+ <30,!~dm,!,!~dl,!,!~dr,!~db,!~db,!,!~tm
+ <30,!~dm,!,!~dl,!,!~dr,!! ,!! ,!,!!!
\end{verbatim}
\MCFstructure
\vspace{-3mm}%
\begin{verbatim}
- dm dl dr tm
+ dm dl dr db db tm
\end{verbatim}
%-----------------------------------------------------------------------------
\subsubsection{Wedge}
\begin{verbatim}
- wf : wedge forward
- wb : wedge backward
+ wf : wedge forward / wb : wedge backward
zf : wedge dotted
zb : wedge dotted backward
@@ -202,8 +205,7 @@
%-----------------------------------------------------------------------------
\subsubsection{Vector}
\begin{verbatim}
- vf : vector forward
- vb : vector backward
+ vf:vector forward / vb:vector backward
<30,!~vf,!,!~vb
\end{verbatim}
@@ -254,7 +256,7 @@
bd_ : broad over line
<-30,!8,!,60,90`8,
- @(2~si_,4~wf_,6~wb_,8~bd_)/Me`2
+ @(2~si_,4~wf_,6~wb_,8~bd_)/_`2
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -428,9 +430,9 @@
<30,!,/Me,!,/Et,!3,/Pr,!,/iPr,
!3,/tBu,!,/Ph^-30,!
- ** Me:methyl Et:ethyl(!)
- Pr:propyl(!2) iPr:isopropyl
- tBu:tertial buthyl(!3) Ph:phenyl
+ ** Me:methyl(/_) Et:ethyl(/!)
+ Pr:propyl(/!2) iPr:isopropyl
+ tBu:tertial buthyl Ph:phenyl
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -455,7 +457,7 @@
` : change length
> : change enviroment
- <30,``1,!,/Me~zf`2^30,
+ <30,``1,!,/_~zf`2^30,
!2,*/!2>lr,!2,*/!2>rl,!)
\end{verbatim}
\MCFstructure
@@ -462,7 +464,7 @@
%-----------------------------------------------------------------------------
\subsubsection{Add substituent}
\begin{verbatim}
- <-30,!17,2:/Me,4:/!,6:/!2,
+ <-30,!17,2:/_,4:/!,6:/!2,
10:/iPr,14:/tBu,16:/Ph^-60
\end{verbatim}
\MCFstructure
@@ -472,7 +474,7 @@
~,^,` : change type,angle,length
<-30,!6,
- @(2~wf,4~zf,6^-30)/Me
+ @(2~wf,4~zf,6^-30)/_
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -481,7 +483,7 @@
^,`,> : change angle,length,environment
<30,!7`1,
- 3:/*Me`2^30,5:*/!2>lr,7:*/!2>rl
+ 3:/*_`2^30,5:*/!2>lr,7:*/!2>rl
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -567,7 +569,7 @@
\begin{verbatim}
iBuOH : user defined substructure
- iBuOH:='(!,/Me,!,OH)
+ iBuOH:='(!,/_,!,OH)
MCf(<30,?6,@(4,6)/iBuOH)
\end{verbatim}
\MCFstructure
@@ -576,7 +578,7 @@
\begin{verbatim}
Insert user defined substructure
- <30,!3,/'(!,/Me,!,OH),!3
+ <30,!3,/'(!,/_,!,OH),!3
\end{verbatim}
\MCFstructure
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -590,7 +592,7 @@
font_wd#:=30mm#; %<==font width
font_ht#:=20mm#; %<==font height
MCf(<30,?6,-4=?5,$(3,8)dl,@(2,6,7,9)N,
- @(2,6,9)/Me,@(1,5)//O) endfont
+ @(2,6,9)/_,@(1,5)//O) endfont
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -1010,8 +1012,8 @@
\begin{verbatim}
beginfont("EN:Tocopherol","CAS:59-02-9")
MCf(<30,Ph,3=?6,
- 7:O,@(1,2,5)/Me,8:/*Me^60,6:/OH,
- 8\,|,!12,@(4,8)/*Me,12:/Me)
+ 7:O,@(1,2,5)/_,8:/*_^60,6:/OH,
+ 8\,|,!12,@(4,8)/*_,12:/_)
endfont
%% Output to mcf_man_soc-info.aux %%
@@ -1029,7 +1031,7 @@
beginfont("EN:Ampicillin","CAS:69-53-4")
MCf(<45,?4,2:N,2=?5,-1:S,
@(3^45,4^-45)/*H,1://O^15,
- 5:/*COOH^-18,@(6^35,6^-35)/Me,
+ 5:/*COOH^-18,@(6^35,6^-35)/_,
4*\^75,NH,!,//O,!,/*NH2,!,Ph)
endfont
beginfont(......)
@@ -1052,9 +1054,9 @@
sw_auxfix:=1; auxtag_out;
beginfont("EN:Cholesterol","NO:1")
MCf(<30,?6,$(-4,-2)?6,-4=?5,7=dl,
- 1:*/OH,@(4,12)*/Me^60,9:*/H^60,
+ 1:*/OH,@(4,12)*/_^60,9:*/H^60,
10:/*H^180,11:/*H^-60,17:/*H^-54,
- -1\^18,/*Me,-60,!3,/Me,!)
+ -1\^18,/*_,-60,!3,/_,!)
endfont
beginfont(......)
...........
@@ -1084,7 +1086,7 @@
<30,?6,$(-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,
+ @(4~wf^60,8~zf^60,18^35,18^-35)/_,
@(1^60,5^180,16^60)/*H,
14\*,|,?5,$(1,4)dl,3:O
\end{verbatim}
@@ -1125,8 +1127,8 @@
8*,160`1.3,&3,
13=dl,6=wf,8=wb,
5*,40~zf`1,O,60,//O^180,&14~zb,
- 2:/COOH,7://Me,13:*/OH,8:/*OH,
- 14:*/Me,@(1^60,4^60)*/H
+ 2:/COOH,7://_,13:*/OH,8:/*OH,
+ 14:*/_,@(1^60,4^60)*/H
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -1135,7 +1137,7 @@
<30,Ph,3=Ph,7:N,6:/O!,
10\,*/OH,/H~zf^-60,!,
|,?6,2:N,1:*/H^60,
- 4*\,!~dr,
+ 4*\,!!,
2*,165~zf,60,&5~zb
\end{verbatim}
\MCFstructure
@@ -1144,7 +1146,7 @@
\begin{verbatim}
<-30,O,!,//O,!,!,Ph,
#1\~zb^-120,
- |,?7,6*\^190`1.02,N,/Me,&3~wb,
+ |,?7,6*\^190`1.02,N,/_,&3~wb,
#3\~wv,!,OH
\end{verbatim}
\MCFstructure
@@ -1154,15 +1156,15 @@
<-60,?5,$(-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)/O!,1*\,/Me,!~dl
+ @(-2,-3)/O!,1*\,/_,!!
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
\subsection{Pyrethrin I}
\begin{verbatim}
- <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,$(-1,-3)dl
+ <30,?3,@(3^35~wf,3^-35~zf)/_,
+ 1*\,!!,iPr,2\*,//O,!,O,-36~zb,|,
+ ?5,-2=d,-1:/_,-3://O,-2\,!4,$(-1,-3)dl
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -1178,8 +1180,8 @@
\begin{verbatim}
?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,
+ @(4^35,4^-35,6)/_,@(3^-60,15)*/OH,
+ 8:/*H^-60,9:*/_^60,10://O,
1\,O,!,//O,!,*/OH,!,/Ph,
60~wf,NH,-60,//O,60,Ph,
7\*,O,-45,//O,60,Ph,11*\,O,-60,//O,60,
@@ -1187,7 +1189,7 @@
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
-\onecolumn%
+\onecolumn
\section{Example to use mcf2graph}
\subsection{Molecular definition file}
\begin{verbatim}
@@ -1205,15 +1207,15 @@
beginfont("NO:1","EN:Ampicillin") > begin font(information)
MCf(<45,?4,2:N,2=?5,-1:S, > begin MCF (1)
@(3^45,4^-45)/*H,1://O^15,5:/*COOH^-18, >
- @(6^35,6^-35)/Me, >
+ @(6^35,6^-35)/_, >
4\^75,NH,!,//O,!,/*NH,!,Ph) > end MCF
endfont > end font
%------------------------------------------------------------------------
beginfont("NO:2","EN:Cholesterol") > begin font(information)
MCf(<30,?6,$(-4,-2)?6,-4=?5,7=dl, > begin MCF (2)
- 1:*/OH,@(4,12)*/Me^60,9:*/H^60, >
+ 1:*/OH,@(4,12)*/_^60,9:*/H^60, >
10:/*H^180,@(11,-1)/*H^-60, >
- -1\^17,/*Me,!4,/Me,!) > end MCF
+ -1\^17,/*_,!4,/_,!) > end MCF
endfont > end font
%------------------------------------------------------------------------
bye
@@ -1391,7 +1393,7 @@
?6,$(-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,
+ @(4~wf^60,8~zf^60,18^35,18^-35)/_,
@(1^60,5^180,16^60)/*H,
14\*,|,?5,$(1,4)dl,3:O
)
@@ -1402,10 +1404,10 @@
font_wd:=80mm; font_ht:=50mm;
beginfont("NO:3","EN:beta-carotene","MW:536.87")
MCf(<30,
- ?6,3=dl,@(3,5^35,5^-35)/Me,
+ ?6,3=dl,@(3,5^35,5^-35)/_,
4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr,
- @(3,7,12,16)/Me,
- |,?6,6=dl,@(6,2^35,2^-35)/Me
+ @(3,7,12,16)/_,
+ |,?6,6=dl,@(6,2^35,2^-35)/_
)
endfont
\end{mplibcode}\\
@@ -1416,8 +1418,8 @@
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
+ 2:/COOH,7://_,13:*/OH,8:/*OH,
+ 14:*/_,@(1^60,4^60)*/H
)
endfont;
\end{mplibcode}\\
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 2017-01-09 13:40:34 UTC (rev 42907)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2017-01-09 22:07:10 UTC (rev 42908)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2017.01.03
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2017.01.09
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.06 or later
+%%% mcf2graph.mf it must be version 4.07 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -96,8 +96,8 @@
-2\,54~dl,|,?5,2=d,5:N,-2\~dl,54,|,?5,5=d,5:N,-2\~dl,,
-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,
+ @(2,9,15,20~zf)/_,8:/Et,14\,!!,
+ 21*,-6~wf,!2,//O,!,O,!2,!!,|,!13,@(1,5,9,13)/_,
)
endfont
\end{mplibcode}
@@ -110,7 +110,7 @@
MCf(<30,
?6,$(-3,-4)?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,
@(13,15,17,20)O,@(3,12,21)//O,
- @(4~wf^60,8~zf^60,18^35,18^-35)/Me,@(1^60,5^180,16^60)/*H,
+ @(4~wf^60,8~zf^60,18^35,18^-35)/_,@(1^60,5^180,16^60)/*H,
14\*,|,?5,$(1,4)dl,3:O
)
endfont
@@ -122,9 +122,9 @@
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,
- 4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr,@(3,7,12,16)/Me,
- |,?6,6=dl,@(6,2^35,2^-35)/Me
+ ?6,3=dl,@(3,5^35,5^-35)/_,
+ 4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr,@(3,7,12,16)/_,
+ |,?6,6=dl,@(6,2^35,2^-35)/_
)
endfont
\end{mplibcode}
@@ -136,7 +136,7 @@
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)
+ 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,@(1^60,4^60)*/H)
endfont;
\end{mplibcode}
\inputINFO{temp-info.aux}%
@@ -147,10 +147,10 @@
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,
+ 14:O,13:/*Et,@(1,9)//O,@(2,10)*/_,@(4,6^-35,8,12^35)/*_,
@(6^35,11,12^-35)*/OH,
- #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
+ #3\*,O,30,|,?6`.7,2:O,@(3,5^35)/_,4:/OH,5^-35:/O!,
+ #5\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/NMeMe
)
endfont;
\end{mplibcode}
@@ -170,7 +170,7 @@
#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,
- -1\,O,!,|,?6`.7,6:O,@(3^35,5)/Me,3^-35:/NH2,4:/OH
+ -1\,O,!,|,?6`.7,6:O,@(3^35,5)/_,3^-35:/NH2,4:/OH
)
endfont;
\end{mplibcode}
@@ -191,12 +191,12 @@
@(3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150)/*H^-60,
@(4,14,22,34,39,43,81,89,98,102,116,121,125,129,133)*/H^60,
@(6,46,50,53,60,67,74)*/H^-60,
- @(9,18,85,93,112,139,143,147)*/Me`1^60,
- @(80,88,97,115,120,124)/*Me`1^-60,108:*/Me`1^-60,
- #6\,|,!11,60~dr,-60,60,OH,2:/*OH,@(7,10)*/OH,@(1,3)*/Me,@(8~zf,11~dm,12)/Me,
+ @(9,18,85,93,112,139,143,147)*/_`1^60,
+ @(80,88,97,115,120,124)/*_`1^-60,108:*/_`1^-60,
+ #6\,|,!11,60~dr,-60,60,OH,2:/*OH,@(7,10)*/OH,@(1,3)*/_,@(8~zf,11~dm,12)/_,
6\,O,30,SOO,30,"O{Na}",
#36\~zf^-45,O,30,SOO,30,"O{Na}",
- #150\,|,!7,@(1,2)/*OH,4:*/Me,5:/*Me,7=dl
+ #150\,|,!7,@(1,2)/*OH,4:*/_,5:/*_,7=dl
)
endfont
\end{mplibcode}
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2017-01-09 13:40:34 UTC (rev 42907)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2017-01-09 22:07:10 UTC (rev 42908)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.06 Copyright (c) 2013-2017 Akira Yamaji
+% mcf2graph ver 4.07 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,
@@ -88,7 +88,7 @@
%--------------------------------------------------------------------------------------------------
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,_adj_ang,_chg_env,
+ _dl,_mb,_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,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_);
@@ -161,7 +161,7 @@
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def set_def_MC=
- save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,{,},<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,|,||,
+ save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,{,},<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,|,||,_,
d,w,z,inside_def_MC;
inside_def_MC:=1; d:=db; w:=wf; z:=zf;
vardef $(text a)tertiary b == $$(a)(b) enddef; tertiarydef a=b == $$(a)(b) enddef;
@@ -179,6 +179,7 @@
def { == (_push,1) enddef; def } == (_pop,1) enddef;
def {{ == (_push,0) enddef; def }} == (_pop,0) enddef;
def | == {,} enddef; def || == (_stack_reset,0) enddef;
+ def _ == Me 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;
@@ -503,6 +504,7 @@
elseif com=_tmp_len: lenT:=par;
elseif com=_set_line: lineB[getB(adrT)]:=par;
elseif com=_dl: lineB[getB(par)]:=dl;
+ elseif com=_mb: lineB[getB(-1)]:=par;
elseif (com=_chg_line)or(com=_tmp_line): lineT:=par;
elseif com=_tmp_rot: rotT:=par;
elseif com=_cyc: f_end:=getA(par); add_atom;
@@ -728,8 +730,9 @@
for i=3 upto 20: ?[i]:='({{,ring i,}}); endfor
Ph:=Ph1:='(?6,(_dl,-2),(_dl,-4),(_dl,-6)); Ph2:='(?6,(_dl,-1),(_dl,-3),(_dl,-5));
!:='((_mk_bond,_arg_ang)); !0:='(<180,180);
+!!:='(!,(_mb,db)); !!!:='(!,(_mb,tm));
for i=1 upto 20: ![i]:='({{,(_get_len,0),! for j==2 upto i::,! endfor,}}); endfor
-Me:='(); Et:=!; Pr:='(!2); Bu:='(!3);
+Me:='(); Et:=!; Pr:=!2; Bu:=!3;
for i=4,5,6: for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
%=================================================================================================
@@ -741,16 +744,16 @@
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\);
-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!;
+SO3:='("S{O_3_}"); NMe:=N!:='(N,/Me); tBu:='(60,-2\,-3*,60); iPr:='(60,-2\);
+OMe:=O!:='(O,!); OEt:=O!2:='(O,!2); OPr:=O!3:='(O,!3); OiPr:='(O,!,iPr);
+SMe:=S!:='(S,!); SEt:=S!2:='(S,!2); SPr:=S!3:='(S,!3); SiPr:='(S,!,iPr);
+COOMe:=COO!:='(//O,!,O,!); COMe:=CO!:='(//O,!);
+OCOMe:=OCO!:='(O,!,//O,!); COOEt:=COO!2:='(//O,!,O,!2);
+COOiPr:='(//O,!,O,!,iPr); COOPr:=COO!3:='(//O,!,O,!3);
+COOtBu:='(//O,!,O,!,tBu); NMeMe:='(N,/Me,!); NHCOMe:=NHCO!:='(NH,!,//O,!);
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);
+NHMe:=NH!:='(NH,!); NHEt:=NH!2:='(NH,!2); !NH!:='(!,NH,!); !CO!:='(!,//O,!);
+!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !OMe:=!O!:='(!,OMe); !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);
@@ -952,10 +955,10 @@
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[],hideH[];
- string cal_FM,cal_MW_str,sumA,s_tag,s_var,
+ string cal_FM,cal_MW,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:=""; cnt_hide_H:=warning_cnt:=cal_MW:=cal_MWp:=0;
+ cal_MW:=cal_MW_str:=cal_FM:=""; cnt_hide_H:=warning_cnt:=cal_MW_num:=cal_MWp:=0;
%------------------------------------------------------------------------------------------
proc_get_info;
for i=1 upto tbl_cnt: sumA[i]:=0; endfor
@@ -999,10 +1002,11 @@
for i=1 upto tbl_cnt:
if sumA[i]>=1:
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
+ if (cal_MWp<40)and(nA<40): cal_MW_num:= cal_MW_num+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
+ cal_MW:=substring (0,8) of decimal(cal_MW_num);
if sw_auxout=1: proc_auxfile_out; fi
if sw_checklist=1: proc_checklist_out; fi
if sw_MOLout=1: proc_MOLfile_out; fi
@@ -1057,7 +1061,7 @@
fi
endfor
message "%------------------------------------------------------------------";
- if cal_MWp<=40: cal_MW_str:=fdr(10)(cal_MW); else: cal_MW_str:=fdr(10)(cal_MWp)&" * 100"; fi
+ if cal_MWp<=40: cal_MW_str:=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];
@@ -1067,7 +1071,7 @@
fi
endfor
message "% Weight Calc: " &cal_MW_str &" / Input: "
- if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(cal_MW-scantokens(inf_MW)) fi;
+ if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(cal_MW_num-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 "%==================================================================";
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