From b7764eac99c5c012f905de1c41ea5e6fe9ca1a5f Mon Sep 17 00:00:00 2001 From: Karl Berry Date: Mon, 9 Jan 2017 22:07:10 +0000 Subject: mcf2graph (9jan17) git-svn-id: svn://tug.org/texlive/trunk@42908 c570f23f-e606-0410-a88d-b1316a301751 --- Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 9 +- Master/texmf-dist/doc/metapost/mcf2graph/README | 2 +- .../doc/metapost/mcf2graph/mcf_exa_soc.mf | 112 ++++++++++----------- .../doc/metapost/mcf2graph/mcf_example.pdf | Bin 235897 -> 235845 bytes .../doc/metapost/mcf2graph/mcf_example.tex | 2 +- .../doc/metapost/mcf2graph/mcf_man_soc.mf | 85 ++++++++-------- .../doc/metapost/mcf2graph/mcf_manual.pdf | Bin 439622 -> 440005 bytes .../doc/metapost/mcf2graph/mcf_manual.tex | 100 +++++++++--------- .../doc/metapost/mcf2graph/mcf_mplib_exa.pdf | Bin 122282 -> 122258 bytes .../doc/metapost/mcf2graph/mcf_mplib_exa.tex | 34 +++---- Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 40 ++++---- 11 files changed, 199 insertions(+), 185 deletions(-) (limited to 'Master/texmf-dist') diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index baa2227a59a..fc9827518bb 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -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 diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index 212224824de..f1c3c86ae12 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/README +++ b/Master/texmf-dist/doc/metapost/mcf2graph/README @@ -1,7 +1,7 @@ ******************************************************************************** mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST Author : Akira Yamaji - version : 4.06 2017-01-03 + version : 4.07 2017-01-09 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf index bb6c14f2cdb..2c97bc08491 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf @@ -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 @@ var4:="cal_MW"; tag4:="cMW"; %%%% 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 @@ beginfont("EN:Imidacloprid","MW:255.662") 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 @@ beginfont("EN:Pyridaphenthion","MW:340.334") 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 @@ beginfont("EN:Bensultap","MW:431.598") 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 @@ beginfont("EN:Asulam","MW:230.238") 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 @@ beginfont("EN:Cyclosulfamuron","MW:421.428") 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 @@ beginfont("EN:Buprofezin","MW:305.44") 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 @@ beginfont("EN:Phthalide","MW:271.91") 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 @@ beginfont("EN:Simetryn","MW:213.303") 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,$(7,10)d,8://O,17://O,-3=d,-1:O, - @(4,12)*/Me^60,11:/*H^-60, + @(4,12)*/_^60,11:/*H^-60, #5\*,60,O,!,#14\*^-25,//O,!,O,!) endfont %*************************************************************************** beginfont("EN:Ampicillin","MW:349.405") MCf(<45,?4,-3=?5,2:N,7:S, - @(3^45,4^-45)/*H,1://O^15,5:/*COOH^-18,@(6^35,6^-35)/Me, + @(3^45,4^-45)/*H,1://O^15,5:/*COOH^-18,@(6^35,6^-35)/_, ,4*\^75,NH,!,//O,!,/*NH2,!,Ph) endfont %*************************************************************************** @@ -201,7 +201,7 @@ beginfont("EN:Validamycin","MW:497.494") endfont %************************************************************************** beginfont("EN:Oceltamivir","MW:312.41") - MCf(<30,?6,3=d,1:/NH2,3:/COO!2,6:/NHCOMe,5\~zf,O,!,/Et,!2) + MCf(<30,?6,3=d,1:/NH2,3:/COO!2,6:/NHCO!,5\~zf,O,!,/Et,!2) endfont %*************************************************************************** beginfont("EN:Luciferin","MW:280.33") @@ -211,22 +211,22 @@ endfont beginfont("EN:Chlorophyll a","MW:893.509") MCf(<54,{,``1,?5,$(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 @@ beginfont("EN:Tetrodotoxine","MW:319.27") 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 @@ endfont 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 @@ beginfont("EN:Colchicine","MW:399.443") 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 @@ beginfont("EN:Ibotenic acid","MW:158.113") 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 @@ beginfont("EN:Febrifugine","MW:301.346") 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 @@ beginfont("EN:Reserpine","MW:608.688"); 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 @@ endfont %************************************************************************** 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 diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf index e01c67036d9..626c295bd40 100644 Binary files a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf and b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf differ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex index 38f09068551..5f6ee4974a8 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex @@ -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} diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf index 02a6dfc3e91..a974662e9e7 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf @@ -18,7 +18,7 @@ beginfont("EN:Glycine") endfont %*********************************************************************** beginfont("EN:Alanine") - MCf(<30,NH2,!0,/Me,!,COOH) + MCf(<30,NH2,!0,/_,!,COOH) endfont %*********************************************************************** beginfont("EN:Valine") @@ -26,23 +26,23 @@ beginfont("EN:Valine") 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 @@ beginfont("EN:Methionine") 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 @@ beginfont("EN:Chain 1") 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 @@ beginfont("EN:Chain 2") 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 @@ beginfont("EN:rotate 1") 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 @@ beginfont("EN:over line") 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 @@ endfont 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 @@ endfont 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 @@ beginfont("EN:substituent 3") 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 @@ beginfont("EN:substituent 4") 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 @@ beginfont("EN:substituent 5") 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 @@ endfont; 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 @@ beginfont("EN:Inline definition") 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 @@ beginfont("EN:Font size") 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 @@ endfont %*********************************************************************** 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 @@ endfont 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 @@ endfont 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") @@ -881,14 +882,14 @@ beginfont("EN:Caffeine","FM:C8H10N4O2","MW:194.19") font_ht#:=15mm#; sw_logout:=sw_info_weight:=sw_info_formula:=1; MCf(<30,?6,-4=?5,$(3,8)dl, - @(2,6,7,9)N,@(2,6,9)/Me,@(1,5)//O) + @(2,6,7,9)N,@(2,6,9)/_,@(1,5)//O) endfont %*********************************************************************** %% Output additional infomation beginfont("EN:Tocopherol","CAS:59-02-9","FM:C29H50O2","MW:430.71") font_ht#:=15mm#; sw_logout:=1; - MCf(<30,Ph,3=?6,7:O,@(1,2,5)/Me,8:/*Me^60,6:/OH,8\,|,!12,@(4,8)/*Me,12:/Me) + MCf(<30,Ph,3=?6,7:O,@(1,2,5)/_,8:/*_^60,6:/OH,8\,|,!12,@(4,8)/*_,12:/_) endfont %*********************************************************************** %% Change infomation separater @@ -896,7 +897,7 @@ beginfont("EN:Ampicillin","CAS:69-53-4","FM:C16H19N3O4S","MW:349.40") font_ht#:=15mm#; MCf(<45, ?4,2:N,2=?5,-1:S, - @(3^45,4^-45)/*H,1://O^15,5:/*COOH^-18,@(6^35,6^-35)/Me, + @(3^45,4^-45)/*H,1://O^15,5:/*COOH^-18,@(6^35,6^-35)/_, 4*\^75,NH,!,//O,!,/*NH2,!,Ph ) endfont @@ -905,9 +906,9 @@ beginfont("EN:Cholesterol","CAS:57-88-5","FM:C27H46O","MW:386.65") font_ht#:=15mm#; MCf( <30,?6,$(-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 @@ beginfont("EN:Limonin") 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 @@ beginfont("EN:Gibberellin A3","CAS:77-06-5","FM:C19H22O6","MW:346.37"); 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 @@ endfont 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 diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf index 3dd0c413636..be25637bcb6 100644 Binary files a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf and b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf differ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index c2a73256dc8..58282621d33 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 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 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \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 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ %----------------------------------------------------------------------------- \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 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ 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 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ <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 %----------------------------------------------------------------------------- @@ -455,14 +457,14 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ ` : change length > : change enviroment - <30,``1,!,/Me~zf`2^30, + <30,``1,!,/_~zf`2^30, !2,*/!2>lr,!2,*/!2>rl,!) \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- \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 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ ~,^,` : 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 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ ^,`,> : 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 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \begin{verbatim} iBuOH : user defined substructure - iBuOH:='(!,/Me,!,OH) + iBuOH:='(!,/_,!,OH) MCf(<30,?6,@(4,6)/iBuOH) \end{verbatim} \MCFstructure @@ -576,7 +578,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \begin{verbatim} Insert user defined substructure - <30,!3,/'(!,/Me,!,OH),!3 + <30,!3,/'(!,/_,!,OH),!3 \end{verbatim} \MCFstructure %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -590,7 +592,7 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ 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 @@ cFM:calculated molecular formula \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 @@ aux_delimiter:="/"; 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 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 sw_auxfix:=1; auxtag_out; beginfont("EN:Cholesterol","NO:1") MCf(<30,?6,$(-4,-2)?6,-4=?5,7=dl, - 1:*/OH,@(4,12)*/Me^60,9:*/H^60, + 1:*/OH,@(4,12)*/_^60,9:*/H^60, 10:/*H^180,11:/*H^-60,17:/*H^-54, - -1\^18,/*Me,-60,!3,/Me,!) + -1\^18,/*_,-60,!3,/_,!) endfont beginfont(......) ........... @@ -1084,7 +1086,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 <30,?6,$(-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,$(1,4)dl,3:O \end{verbatim} @@ -1125,8 +1127,8 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 8*,160`1.3,&3, 13=dl,6=wf,8=wb, 5*,40~zf`1,O,60,//O^180,&14~zb, - 2:/COOH,7://Me,13:*/OH,8:/*OH, - 14:*/Me,@(1^60,4^60)*/H + 2:/COOH,7://_,13:*/OH,8:/*OH, + 14:*/_,@(1^60,4^60)*/H \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -1135,7 +1137,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 <30,Ph,3=Ph,7:N,6:/O!, 10\,*/OH,/H~zf^-60,!, |,?6,2:N,1:*/H^60, - 4*\,!~dr, + 4*\,!!, 2*,165~zf,60,&5~zb \end{verbatim} \MCFstructure @@ -1144,7 +1146,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \begin{verbatim} <-30,O,!,//O,!,!,Ph, #1\~zb^-120, - |,?7,6*\^190`1.02,N,/Me,&3~wb, + |,?7,6*\^190`1.02,N,/_,&3~wb, #3\~wv,!,OH \end{verbatim} \MCFstructure @@ -1154,15 +1156,15 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 <-60,?5,$(-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 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \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 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- -\onecolumn% +\onecolumn \section{Example to use mcf2graph} \subsection{Molecular definition file} \begin{verbatim} @@ -1205,15 +1207,15 @@ outputtemplate:="%j-%3c.png"; > 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,$(-4,-2)?6,-4=?5,7=dl, > begin MCF (2) - 1:*/OH,@(4,12)*/Me^60,9:*/H^60, > + 1:*/OH,@(4,12)*/_^60,9:*/H^60, > 10:/*H^180,@(11,-1)/*H^-60, > - -1\^17,/*Me,!4,/Me,!) > end MCF + -1\^17,/*_,!4,/_,!) > end MCF endfont > end font %------------------------------------------------------------------------ bye @@ -1391,7 +1393,7 @@ M END ?6,$(-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,$(1,4)dl,3:O ) @@ -1402,10 +1404,10 @@ M END font_wd:=80mm; font_ht:=50mm; beginfont("NO:3","EN:beta-carotene","MW:536.87") MCf(<30, - ?6,3=dl,@(3,5^35,5^-35)/Me, + ?6,3=dl,@(3,5^35,5^-35)/_, 4\,|,!18,$(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 @@ M END 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}\\ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf index a84377df1c7..485b9887c33 100644 Binary files a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf and b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf differ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex index 243d6252d7c..0f33e58642d 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 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 @@ font_wd:=50mm; font_ht:=40mm; 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 @@ 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, + 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 @@ beginfont("NO:6","EN:Vancomycin","MW:1449.25"); #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 @@ endfont; @(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} diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index 223757cbb3a..d89c74fa161 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -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_int_start:=3000; % 3000 => 4000 for internal definition (max 1000) %-------------------------------------------------------------------------------------------------- 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 @@ def endfont= 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 set_def_MC= 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 @@ def proc_bond_atom(expr n)= 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 @@ def ring expr n= <((-180 DIV n)-90),(_chg_len,0), 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 @@ Na:='("{Na}");Ca:='("{Ca}");Hg:='("{Hg}");Ni:='("{Ni}");Ti:='("{Ti}");U:='("U"); 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 @@ def proc_calc_out= 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 @@ def proc_calc_out= 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 @@ def proc_checklist_out= 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 @@ def proc_checklist_out= 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 "%=================================================================="; -- cgit v1.2.3