diff options
Diffstat (limited to 'Master')
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 7 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/README | 4 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf | 135 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf | bin | 242422 -> 235897 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex | 6 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf | 54 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf | bin | 436379 -> 439622 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 274 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf | bin | 122594 -> 122282 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex | 16 | ||||
| -rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 66 |
11 files changed, 356 insertions, 206 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index dbd4f1ecf86..baa2227a59a 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,11 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2016-11-15 + Changelog of mcf2graph software package by Akira Yamaji 2017-01-03 ******************************************************************************* +[ver. 4.06 / 2017-01-03] + -miner update + -corrected molecular examples + -update MCF syntax manual + [ver. 4.05 / 2016-11-15] -improve molecular checklist -update MCF syntax manual diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index aa648091eca..212224824de 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 : 4.05 2016-11-15 + version : 4.06 2017-01-03 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -19,7 +19,7 @@ ( 3) mcf2graph.mf Macro of Metafont / Metapost ( 4) mcf_manual.tex MCF syntax manual(LaTeX file) ( 5) mcf_man_soc.mf Molecular difinition file for mcf_manual.tex - ( 6) mcf_man_soc-042.eps No.42 EPS(with color) file of (4) + ( 6) mcf_man_soc-060.eps No.60 EPS(with color) file of (4) ( 7) mcf_manual.pdf PDF of (4) (used LaTeX,dvipdfmx) ( 8) mcf_example.tex LaTeX example, Make file 'mcf_exa_soc-info.aux' before typeset 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 3ebecf6107a..bb6c14f2cdb 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf @@ -1,11 +1,11 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2016.11.15 +% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2017.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %%% it must be version 4.02 or later +input mcf2graph.mf; %%% it must be version 4.06 or later %------------------------------------------------------------------------- font_wd#:=33mm#; font_ht#:=24mm#; -max_bond_length#:=5mm#; +max_bond_length#:=4.5mm#; %------------------------------------------------------------------------- sw_auxout:=1; sw_font_frame:=0; @@ -28,7 +28,7 @@ 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,!~dr,N,!,CN) + MCf(<30,Ph,2:N,1:/Cl,4\,!,N,/Me,!,/Me,!~dl,N,!,CN) endfont %*************************************************************************** beginfont("EN:Imidacloprid","MW:255.662") @@ -36,7 +36,7 @@ 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,$(1,3)dl,3:N,5:S,4:/Cl) + MCf(<30,?6,@(4,6)N,2:O,6:/Me,5\\,N,!,NO2,4\,!,|,?5,$(1,3)d,3:N,5:S,4:/Cl) endfont %*************************************************************************** beginfont("EN:Tebufenozide","MW:352.478") @@ -44,24 +44,24 @@ beginfont("EN:Tebufenozide","MW:352.478") endfont %*************************************************************************** beginfont("EN:Pyridaphenthion","MW:340.334") - MCf(<-30,!2,O,!,P,//S,/OEt^160>rl,!,O,!,|,?6,$(1,5)dl,@(2,3)N,4://O,3:/Ph) + MCf(<-30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,$(1,5)dl,@(2,3)N,4://O,3:/Ph) endfont %*************************************************************************** beginfont("EN:Fenitrothion","MW:277.231") - MCf(<30,!,O,!,P,//S,/OMe^160,!,O,!,|,Ph,3:/Me,4:/NO2) + MCf(<30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/Me,4:/NO2) endfont %*************************************************************************** beginfont("EN:Permethrin","MW:391.288") - MCf(<-30,?3,2^-35:*/Me,2^35:/*Me,1\,!~dl,/Cl,!,Cl, + MCf(<-30,?3,2^-35:*/Me,2^35:/*Me,1\,!~d,/Cl,!,Cl, 3\,//O,!,O,!2,|,Ph,3\,O,-60,Ph) endfont %*************************************************************************** beginfont("EN:Bensultap","MW:431.598") - MCf(<30,Ph,4\,SOO,!,S,!2,N,/Me,!2,S,!,SOO,!,Ph) + MCf(<30,Ph,4\,SOO,!,S,!2,N,/iPr,!2,S,!,SOO,!,Ph) endfont %*************************************************************************** beginfont("EN:Azoxystorbin","MW:403.394") - MCf(<30,Ph,2:/OH,3\,O,!,|,Ph,@(4,6)N,3\,O,!,|,Ph,2\,/OMe,!,//O,!,O,!) + MCf(<30,Ph,2:/CN,3\,O,!,|,Ph,@(4,6)N,3\,O,!,|,Ph,2\,/COOMe,!~dl,!,O,!) endfont %*************************************************************************** beginfont("EN:Isoprothiolane","MW:290.392") @@ -69,7 +69,7 @@ beginfont("EN:Isoprothiolane","MW:290.392") endfont %*************************************************************************** beginfont("EN:Etridiazole","MW:247.518") - MCf(<18,?5,$(1,3)dl,@(2,4)N,5:S,1:/OEt,3:/CCl3) + MCf(<18,?5,$(1,3)d,@(2,4)N,5:S,1:/O!2,3:/CCl3) endfont %*************************************************************************** beginfont("EN:Oxine-Copper","MW:351.852") @@ -78,7 +78,7 @@ beginfont("EN:Oxine-Copper","MW:351.852") endfont %*************************************************************************** beginfont("EN:Captan","MW:300.578") - MCf(<12,?6,6=dl,3=?5,8:N,@(7,9)//O,8\,S,!,CCl3) + MCf(<12,?6,6=d,3=?5,8:N,@(7,9)//O,8\,S,!,CCl3) endfont %*************************************************************************** beginfont("EN:Chlorothalonil","MW:265.902") @@ -91,7 +91,7 @@ beginfont("EN:Tetraconazole","MW:372.145") endfont %*************************************************************************** beginfont("EN:Endosulfan","MW:406.904"); - MCf(<26,?7,7=?6[13],11*,208~wf`1.45,&8~wb,10=dl,@(3,5)O,4:S,4://O, + MCf(<26,?7,7=?6[13],11*,208~wf`1.45,&8~wb,10=d,@(3,5)O,4:S,4://O, @(8,9,10,11,12^-210,12^-150)/Cl) endfont; %*************************************************************************** @@ -100,11 +100,11 @@ beginfont("EN:Flutolanil","MW:323.315") endfont %*************************************************************************** beginfont("EN:Propiconazole","MW:342.22") - MCf(<-6,?5,$(2,5)d,@(1,3,4)N,4\,!2,|,Ph,@(4,6)/Cl,#7*,|,?5,@(2,5)O,3:/Bu^24) + MCf(<-6,?5,$(2,5)d,@(1,3,4)N,4\,!2,|,Ph,@(4,6)/Cl,#7*,|,?5,@(1,4)O,3:/Pr^24) endfont %*************************************************************************** beginfont("EN:Pencycuron","MW:328.84") - MCf(<30,Ph,6:/Cl,3\,!,N,/?6,!,//O,!,NH,!,Ph) + MCf(<30,Ph,6:/Cl,3\,!,N,/?5,!,//O,!,NH,!,Ph) endfont %*************************************************************************** beginfont("EN:Asulam","MW:230.238") @@ -112,20 +112,20 @@ beginfont("EN:Asulam","MW:230.238") endfont %*************************************************************************** beginfont("EN:Oxadiargyl","MW:341.19") - MCf(<30,Ph,@(1,3)/Cl,4\,|,?5,2=dl,@(1,2)N,4:O,5://O,-3:/tBu,#6\,O,!2,!~tm) + MCf(<30,Ph,@(1,3)/Cl,4\,|,?5,2=d,@(1,2)N,4:O,5://O,-3:/tBu,#6\,O,!2,!~tm) endfont %*************************************************************************** beginfont("EN:Oxaziclomefone","MW:376.277") - MCf(<30,?6,4:N,2:O,1:/Me,5://O,6:/Ph,4\,/Me^35,/Me^-35,!,|,Ph,@(3,5)/Cl) + MCf(<30,?6,6=dl,4:N,2:O,1:/Me,5://O,6:/Ph,4\,/Me^35,/Me^-35,!,|,Ph,@(3,5)/Cl) endfont %*************************************************************************** beginfont("EN:Cafenstrole","MW:350.437") - MCf(<30,Ph,@(2,4,6)/Me,3\,SOO,!,|,?5,$(2,5)d,@(2,4,5)N,4\,!,N,/Me,!2) + MCf(<30,Ph,@(2,4,6)/Me,3\,SOO,!,|,?5,$(2,5)d,@(2,4,5)N,4\,//O,!,N,/Et,!2) endfont %*************************************************************************** beginfont("EN:Cyclosulfamuron","MW:421.428") MCf(<30, - Ph,5\,//O,!,?3,4\,NH,!,SOO,!,NH,!,//O,!,NH,!,|,Ph,@(2,6)N,@(3,5)/OMe) + Ph,5\,//O,!,?3,4\,NH,!,SOO,!,NH,!,//O,!,NH,!,|,Ph,@(2,6)N,@(3,5)/O!) endfont %*************************************************************************** beginfont("EN:Napropamide","MW:271.36") @@ -133,7 +133,7 @@ beginfont("EN:Napropamide","MW:271.36") endfont %*************************************************************************** beginfont("EN:Pyributicarb","MW:330.446") - MCf(<30,Ph,5:/tBu,3\,//O,!,S,!,N,/Me,!,|,Ph,@(5,6)/Me,3:/OMe) + MCf(<30,Ph,5:/tBu,3\,O,!,//S,!,N,/Me,!,|,Ph,3:/O!) endfont %*************************************************************************** beginfont("EN:Propyzamide","MW:256.126") @@ -141,7 +141,7 @@ beginfont("EN:Propyzamide","MW:256.126") endfont %*************************************************************************** beginfont("EN:Pendimethalin","MW:281.312") - MCf(<30,Ph,@(1,2)/Me,6:/Cl,@(3,5)/NO2,4\,NH,!,/Et,!2) + MCf(<30,Ph,@(1,2)/Me,@(3,5)/NO2,4\,NH,!,/Et,!2) endfont %*************************************************************************** beginfont("EN:Benfluralin","MW:335.283") @@ -149,41 +149,41 @@ beginfont("EN:Benfluralin","MW:335.283") endfont %*************************************************************************** beginfont("EN:Trinexapac-ethyl","MW:252.266") - MCf(<30,?6,@(2,4)//O,6:/COOEt,3\\,/OH,!,?3) + MCf(<30,?6,@(2,4)//O,6:/COO!2,3\\,/OH,!,?3) endfont %*************************************************************************** beginfont("EN:Buprofezin","MW:305.44") - MCf(<-30,?6,@(1,5)N,3:S,6://O,5:/tBu,4\\,N,!,tBu,1:/Ph) + MCf(<-30,?6,@(1,5)N,3:S,6://O,5:/iPr,4\\,N,!,tBu,1:/Ph) endfont %*************************************************************************** beginfont("EN:Tricyclazole","MW:189.236") - MCf(<30,Ph,2:/Me,|,-4=?5,1:N,3:S,|,-3=?5,$(2,4)dl,@(2,3)N) + MCf(<30,Ph,2:/Me,|,-4=?5,1:N,3:S,|,-3=?5,$(2,4)d,@(2,3)N) endfont %*************************************************************************** -beginfont("EN:Phthalide","MW:134.134") +beginfont("EN:Phthalide","MW:271.91") MCf(<30,Ph,@(1,2,5,6)/Cl,|,-4=?5,2:O,3://O) endfont %*************************************************************************** beginfont("EN:Probenazole","MW:223.246") - MCf(<12,Ph,|,-4=?5,1:SOO,2:N,3\,O,!2,!~dr) + MCf(<12,Ph,|,-4=?5,-2=dl,1:SOO,2:N,3\,O,!2,!~dl) endfont %*************************************************************************** beginfont("EN:Simetryn","MW:213.303") - MCf(<30,Ph,@(2,4,6)N,5:/SMe,@(1,3)/NHEt) + MCf(<30,Ph,@(2,4,6)N,5:/S!,@(1,3)/NH!2) endfont %*************************************************************************** -beginfont("EN:Rifampicin","MW:822.953") - MCf(<30, - Ph,6:/Me^30,5:/OH,|,-6=?5,1:O,3://O,2:/*Me^60,|,-8=?6,@(2,4)d,@(1,4)/OH, +beginfont("EN:Rifampicin","MW:822.94") + MCf(<30,Ph,6:/Me^30,5:/OH,|,-6=?5,1:O,3://O,2:/*Me^60, + |,-8=?6,$(2,4)dl,@(1,4)/OH, {,``1,-2\,NH,60,//O,-60,/Me,60~dl,60,60~dl,-60, */Me,60,/*OH,-60,/*Me,60,/*OH,60,*/Me^30,-60, - 60,/*Me^30,-53,/*OMe,66,-53~dl,66`1.2,O,},, - #11\,!~dr,N,!,|,?6,@(1,4)N,4:/Me) + 60,/*Me^30,-53,66,-53~dl,66`1.2,O,},, + -4:/*O!,-6*,-30,O,!,//O,!,#11\,!~d,N,!,|,?6,@(1,4)N,4:/Me) endfont %*************************************************************************** -beginfont("EN:Wortmanin") +beginfont("EN:Wortmannin","MW:428.43") MCf(<30,?6,$(-4,-2)?6,-4=?5,(2,7)=?5[3], - 6:O,1://O,$(7,10)dl,8://O,17://O,-3=d,-1:O, + 6:O,1://O,$(7,10)d,8://O,17://O,-3=d,-1:O, @(4,12)*/Me^60,11:/*H^-60, #5\*,60,O,!,#14\*^-25,//O,!,O,!) endfont @@ -196,24 +196,23 @@ endfont %*************************************************************************** beginfont("EN:Validamycin","MW:497.494") MCf(<30,?6,@(5,6)/OH,3\,-60,OH, - #4\,O,-60,|,?6,2:O,@(3,4,5,6)/OH, - #1\,NH,!,|,?6,2=d,@(4,5,6)/OH,-4\,!,OH) + #4\,O,-60,|,?6,2:O,@(3,4,5)/OH,6:/!OH, + #1\,NH,!,|,?6,2=dl,@(4,5,6)/OH,3:/!OH) endfont %************************************************************************** beginfont("EN:Oceltamivir","MW:312.41") - MCf(<30,?6,3=dl,1:/NH2,3:/COOEt,6:/NHCOMe,5\~zf,O,!,/Et,!2) + MCf(<30,?6,3=d,1:/NH2,3:/COO!2,6:/NHCOMe,5\~zf,O,!,/Et,!2) endfont %*************************************************************************** -beginfont("EN:Etyprostontromethamine") - MCf(?5,@(2,5)/*OH, - #3*\^6,!~dl,!3,O,0,Ph,#8*,|,?5,@(1,4)O,#4\*^-6,!,30~dl,30,!3,COOH) +beginfont("EN:Luciferin","MW:280.33") + MCf(<30,Ph,3=?5,8\,?5,$(9,16)d,@(9,14)N,@(7,11)S,1:/OH,-2:*/COOH) endfont %*************************************************************************** beginfont("EN:Chlorophyll a","MW:893.509") MCf(<54,{,``1,?5,$(2,5)dl,4:N,3\,54~dl,|,?5,$(2,4)dl,5:N, -2\,54~dl,|,?5,2=d,5:N,-2\~dl,54,|,?5,5=d,5:N,-2\~dl,, -1*,24,/*COOMe^15,72,//O,,}, - @(2,9,15,20~zf)/Me,8:/Et,14\,!~dr, + @(2,9,15,20~zf)/Me,8:/Et,14\,!~d, #4\`1.45,Mg,&17,-1*,&11~vb,-1*,&23~vb, #21*,-6~wf,!2,//O,!,O,!2,!~dl,|,!13,@(1,5,9,13)/Me) endfont @@ -244,14 +243,14 @@ endfont beginfont("EN:beta-Carotene","MW:536.888") MCf(<30,?6,3=dl,@(3,5^35,5^-35)/Me, 4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr,@(3,7,12,16)/Me, - |,?6,6=dl,@(6,2^35,2^-35)/Me) + |,?6,6=d,@(6,2^35,2^-35)/Me) 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) endfont %************************************************************************** -beginfont("EN:Qercetin") +beginfont("EN:Quercetin","MW:302.24") MCf(<30,Ph,3=?6,9\,Ph,9=dl,10:O,7://O,@(2,6,8,13,14)/OH) endfont %*************************************************************************** @@ -268,12 +267,12 @@ beginfont("EN:Cromolyn","MW:468.37") endfont %************************************************************************** beginfont("EN:Emetine","MW:480.649") - MCf(<30,Ph,$(-4,-4)?6,8:N,@(1,6)/OMe,-2:/*Et,@(7^-60,12^-60)/*H, - -3\,!~zb,<-60,|,?6,5=d,2:NH,-6^-60:*/H,|,-2=?6,$(2,4)dl) + MCf(<30,Ph,$(-4,-4)?6,8:N,@(1,6)/O!,-2:/*Et,@(7^-60,12^-60)/*H, + -3\,!~zb,<-60,|,?6,5=d,2:NH,-6^-60:*/H,|,-2=?6,$(2,4)dl,@(-2,-3)/O!) endfont %*************************************************************************** beginfont("EN:Colchicine","MW:399.443") - MCf(<30,Ph,@(1,2,6)/OMe,-4=?7,-5=?7,$(-1,-4,-6)dl,-2://O,-3:/OH, + MCf(<30,Ph,@(1,2,6)/O!,-4=?7,-5=?7,$(-1,-4,-6)dl,-2://O,-3:/O!, 9\,NH,!,//O,!) endfont %*************************************************************************** @@ -282,7 +281,7 @@ beginfont("EN:Caffeine","MW:194.194") endfont %************************************************************************** beginfont("EN:Acronycine","MW:321.376") - MCf(<30,Ph,|,-4=?6,1:N,4://O,,1:/Me,-3=Ph2,-1:/OMe, + MCf(<30,Ph,|,-4=?6,1:N,4://O,,1:/Me,-3=Ph2,-1:/O!, |,-4=?6,2=d,4:O,-2^-35:/Me,-2^35:/Me) endfont %*************************************************************************** @@ -291,7 +290,7 @@ beginfont("EN:Ibotenic acid","MW:158.113") endfont %************************************************************************** beginfont("EN:Piperine","MW:285.343") - MCf(<30,Ph,|,-1=?5,@(1,3)O,#4\,!~dr,!,!~dr,!,//O,!,|,?6,1:N) + MCf(<30,Ph,|,-1=?5,@(1,3)O,#4\,!~d,!,!~d,!,//O,!,|,?6,1:N) endfont %*************************************************************************** beginfont("EN:Febrifugine","MW:301.346") @@ -301,12 +300,12 @@ endfont beginfont("EN:Mitomycine C","MW:334.332") MCf(<30,?6,$(3,6)dl,@(2,5)//O,1:/Me,|,-4=?5,1:N, #6:/NH2,|,-3=?5,|,-2=?3,-1=wb,-2=wf,-1:NH, - #8:/*OMe^35,#9\`1^17.9,!,O,!,//O,!,NH2) + #8:/*O!^35,#9\`1^17.9,!,O,!,//O,!,NH2) endfont %*************************************************************************** -beginfont("EN:Podophyllotoxin"); +beginfont("EN:Podophyllotoxin","MW:414.41"); MCf(<0,?5,@(2,5)O,-3=Ph2,-3=?6,-3=?5,-2:O,-1=wb,-3://O, - 10\*,Ph,@(-2,-3,-4)/OMe,#13:/*OH,@(#11~wf^-60,#12~zf^60)/H) + 10\*,Ph,@(-2,-3,-4)/O!,#13:/*OH,@(#11~wf^-60,#12~zf^60)/H) endfont; %*************************************************************************** beginfont("EN:Warfarin","MW:308.333"); @@ -314,39 +313,39 @@ beginfont("EN:Warfarin","MW:308.333"); endfont; %*************************************************************************** beginfont("EN:Genistein","MW:270.24"); - MCf(<30,Ph,3=?6,10:O,@(2,6)/OH,9://O,8\,Ph,-3:/OH) + MCf(<30,Ph,3=?6,9=dl,10:O,@(2,6)/OH,7://O,8\,Ph,-3:/OH) endfont; %*************************************************************************** beginfont("EN:Baicalein","MW:270.24"); - MCf(<30,Ph,3=?6,10:O,@(1,2,6)/OH,9://O,8\,Ph) -endfont; -%*************************************************************************** -beginfont("EN:Baicalein"); - MCf(<30,Ph,3=?6,9=d,10:O,@(1,2,6)/OH,7://O,-2\,Ph) + MCf(<30,Ph,3=?6,9=dl,10:O,@(1,2,6)/OH,7://O,8\,Ph) endfont; %*************************************************************************** beginfont("EN:Reserpine","MW:608.688"); MCf(<54,Ph,-4=?5,-2=?6,-4=?6,-3=?6,9=dl,11:N,7:NH,10:*/H^-60, @(15^-60,16^60)/*H, - #20*\,O,!,//O,!,|,Ph,@(-2,-3,-4)/OMe,@(#1,#19~zf>rl)/OMe, + #20*\,O,!,//O,!,|,Ph,@(-2,-3,-4)/O!,@(#1,#19~zf>rl)/O!, #18*\,//O,!,O,!) endfont; %*************************************************************************** +beginfont("EN:Nicotine","MW:162.23"); + MCf(<30,Ph,2:N,4\,|,?5,2:N,2:/Me) +endfont; +%*************************************************************************** beginfont("EN:Rotenone","MW:394.423"); - MCf(<-60,?5,$(-3,-2,-3,-4)?6,$(7,9,-2,-4)dl,$(3,17)dr, - @(2,13,16)O,10://O,@(11^-60,12^60)*/H,@(-2,-3)/OMe,1*\,/Me,!~dl) + MCf(<-60,?5,$(-3,-2,-3,-4)?6,$(7,9,-2,-4)d,$(3,17)dr, + @(2,13,16)O,10://O,@(11^-60,12^60)*/H,@(-2,-3)/O!,1*\,/Me,!~d) endfont; %*************************************************************************** beginfont("EN:Pyrethrin I","MW:328.452"); MCf(<30,?3,@(3^35~wf,3^-35~zf)/Me,1*\,!~dl,iPr, - 2\*,//O,!,O,-36~zb,|,?5,-2=d,-1:/Me,-3://O,-2\,!4,$(-1,-3)dl) + 2\*,//O,!,O,-36~zb,|,?5,-2=d,-1:/Me,-3://O,-2\,!4,$(-1,-3)d) endfont; %*************************************************************************** beginfont("EN:Erythromycin","MW:733.937"); MCf(<30,{,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,},&1, 14:O,13:/*Et,@(1,9)//O,@(2,10)*/Me,@(4,6^-35,8,12^35)/*Me, @(6^35,11,12^-35)*/OH, - #3\*,O,30,|,?6`.7,2:O,@(3,5^35)/Me,4:/OH,5^-35:/OMe, + #3\*,O,30,|,?6`.7,2:O,@(3,5^35)/Me,4:/OH,5^-35:/O!, #5\*^30`1.7,O,!,|,?6`.7,6:O,5:/Me,2:/OH,3:/NMeMe) endfont; %************************************************************************** @@ -358,11 +357,11 @@ beginfont("EN:Paclitaxel","MW:853.918") endfont %************************************************************************** beginfont("EN:Mevastatin","MW:390.52") - MCf(<30,?6,2=d,4:*/H^60,|,-4=?6,2=dl,9:*/Me, + MCf(<30,?6,2=d,4:*/H^60,|,-4=?6,2=d,9:*/Me, #10*\,!,60~wb,|,?6,6:O,-2://O,-4:/*OH,#5\*,O,60,//O,!,*/Me,!2) endfont %*************************************************************************** -beginfont("EN:Sesamine","MW:330.336") +beginfont("EN:Sesamine","MW:354.35") MCf(<54,?5,1=?5,@(4,7)O,@(1^-54,2^54)*/H, #5*\^-12,Ph,|,-3=?5,@(-1,-3)O,#8*\^-12,Ph,|,-3=?5,@(-1,-3)O) endfont @@ -370,16 +369,16 @@ 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, - 15=dl,6:/OH,8^180:*/H,12:/*OH) + 15=d,6:/OH,8^180:*/H,12:/*OH) endfont %************************************************************************** beginfont("EN:Capsaicin","MW:305.418") - MCf(<30,Ph,1:/OH,6:/OMe,4\,!,NH,!,//O,|,!8,-3=dr,-1:/Me) + MCf(<30,Ph,1:/OH,6:/O!,4\,!,NH,!,//O,|,!8,-3=dr,-1:/Me) endfont %*************************************************************************** beginfont("EN:Quinine","MW:324.424") - MCf(<30,Ph,3=Ph,7:N,6:/OMe, - 10\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4*\,!~dr,2*,165~zf,60,&5~zb) + MCf(<30,Ph,3=Ph,7:N,6:/O!, + 10\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4*\,!~d,2*,165~zf,60,&5~zb) endfont %*************************************************************************** beginfont("EN:Atoropin","MW:289.375") diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf Binary files differindex 42d11722bb7..e01c67036d9 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex index c039f1e1611..38f09068551 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 2016.11.15 +% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2017.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage{graphicx} @@ -44,7 +44,9 @@ \advance\@tempcnta -300\relax% \put(20,\@tempcnta){\tiny\bf [\the\fontnum] \MOLnameE}% \advance\@tempcnta -250\relax% - \put(20,\@tempcnta){\tiny\tt FM:\CALfm { / }MW:\CALmw}% + \put(20,\@tempcnta){\tiny\tt MW:\CALmw { / }FM:\CALfm}% + \advance\@tempcnta -220\relax% + \put(20,\@tempcnta){\tiny\tt MW:\MOLmw(data)}% \put( 0,0){\makebox(\@tempcntb,\@tempcnta){\@stru{\MOLfile}[\MOLchar]}}% \end{picture}% \advance\fontnum\@ne\relax\advance\tnum\@ne\relax% 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 e334100deec..02a6dfc3e91 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2016.11.05 +% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2017.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %% it must be version 4.03 or later +input mcf2graph.mf; %% it must be version 4.06 or later %------------------------------------------------------------------------ sw_auxout:=0; sw_mol_frame:=0; @@ -22,7 +22,7 @@ beginfont("EN:Alanine") endfont %*********************************************************************** beginfont("EN:Valine") - MCf(<30,NH2,!0,!,COOH,2\,/Me,!) + MCf(<30,NH2,!0,/iPr,!,COOH) endfont %*********************************************************************** beginfont("EN:Leucine") @@ -74,7 +74,7 @@ beginfont("EN:Asparagine") endfont %*********************************************************************** beginfont("EN:Aspartic acid") - MCf(<30,NH2,!0,!,COOH,2\,!,COOH) + MCf(<30,NH2,!0,/!COOH,!,COOH) endfont %*********************************************************************** beginfont("EN:Glutamic acid") @@ -392,19 +392,19 @@ endfont beginfont("EN:substituent 1") font_ht#:=25mm#; sw_clip:=1; - MCf(<30,!,/Me,!,/Et,!3,/Pr,!,/iPr,!3,/tBu,!,/Ph^-30,!) + MCf(<30,!,/Me,!,/!,!3,/!2,!,/iPr,!3,/tBu,!,/Ph^-30,!) endfont %*********************************************************************** beginfont("EN:substituent 2") font_ht#:=15mm#; sw_clip:=1; - MCf(<-30,!,//O,!2,/*H,!2,*/H,!2,**?3,!) + MCf(<-30,!`1,//O,!2`1,/*H,!2`1,*/H,!2`1,**?3,!`1) endfont %*********************************************************************** beginfont("EN:substituent 3") font_ht#:=18mm#; sw_clip:=1; - MCf(<30,``1,!2,/Me~zf`2^30,!2,*/Pr>lr,!2,*/Pr>rl,!) + MCf(<30,``1,!2,/Me~zf`2^30,!2,*/!2>lr,!2,*/!2>rl,!) endfont %*********************************************************************** beginfont("EN:substituent 3") @@ -418,11 +418,11 @@ beginfont("EN:substituent 3") endfont %*********************************************************************** beginfont("EN:substituent 4") - font_ht#:=17mm#; + font_ht#:=18mm#; sw_clip:=1; margin_top_bottom:=2mm; sw_numberA:=1; numberA_end:=7; - MCf(<-30,!6,@(2~wf,4~zf,6^-30)/Me) + MCf(<-30,!6`1,@(2~wf,4~zf,6^-30)/Me) endfont %*********************************************************************** beginfont("EN:substituent 5") @@ -430,7 +430,7 @@ 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:*/Pr>lr,7:*/Pr>rl) + MCf(<30,!7`1,@(3)/*Me`2^30,5:*/!2>lr,7:*/!2>rl) endfont %*********************************************************************** beginfont("EN:chain strech direction mode 1") @@ -799,11 +799,21 @@ beginfont("EN:MCd()") MCd(1,0.8)(0.9,0)(<30,Ph,4:/Cl,3:/F) endfont %*********************************************************************** -beginfont("EN:MCf()") - font_ht#:=20mm#; +beginfont("EN:MCf() ht") + margin_left_right:=margin_top_bottom:=0.5mm; + font_wd#:=25mm#; + font_ht#:=15mm#; sw_font_frame:=1; sw_mol_frame:=1; - MCf(<30,Ph,4:/Cl,3:/F) + MCf(<30,Ph) +endfont +beginfont("EN:MCf() vt") + margin_left_right:=margin_top_bottom:=0.5mm; + font_wd#:=13mm#; + font_ht#:=25mm#; + sw_font_frame:=1; + sw_mol_frame:=1; + MCf(<30,Ph) endfont %*********************************************************************** beginfont("EN:EXT()") @@ -903,9 +913,7 @@ endfont %*********************************************************************** beginfont("EN:Warfarin","CAS:81-81-2","FM:C19H16O4","MW:308.33") font_ht#:=25mm#; - MCf( - <30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,8\,/Ph`1,60,!,//O,! - ) + MCf(<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,8\,/Ph`1,60,!,//O,!) endfont %*************************************************************************** beginfont("EN:Limonin") @@ -924,8 +932,8 @@ endfont %*************************************************************************** beginfont("EN:Colchicine","CAS:477-27-0","FM:C21H23NO6","MW:385.41") font_ht#:=25mm#; - MCf(<30,Ph,@(1,2,6)/OMe,|,-4=?7, - |,-5=?7,$(-1,-4,-6)dl,-2://O,-3:/OH, + MCf(<30,Ph,@(1,2,6)/O!,|,-4=?7, + |,-5=?7,$(-1,-4,-6)dl,-2://O,-3:/O!, #9\,NH,!,//O,!) endfont %*************************************************************************** @@ -946,7 +954,7 @@ endfont %*************************************************************************** beginfont("EN:Quinine","CAS:130-95-0","FM:C20H24N2O2","MW:324.42") font_ht#:=25mm#; - MCf(<30,Ph,3=Ph,7:N,6:/OMe, + MCf(<30,Ph,3=Ph,7:N,6:/O!, 10\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,4*\,!~dr,2*,165~zf,60,&5~zb) endfont %*************************************************************************** @@ -959,7 +967,7 @@ endfont beginfont("EN:Rotenone"); font_ht#:=30mm#; MCf(<-60,?5,$(-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)/OMe,1*\,/Me,!~dl) + @(2,13,16)O,10://O,@(11^-60,12^60)*/H,@(-2,-3)/O!,1*\,/Me,!~dl) endfont; %*************************************************************************** beginfont("EN:Pyrethrin I"); @@ -969,9 +977,9 @@ endfont; %*************************************************************************** beginfont("EN:Validamycin") font_ht#:=20mm#; - MCf(<30,?6,@(5,6)/OH,3\,-60,OH, - #4\,O,-60,|,?6,2:O,@(3,4,5,6)/OH, - #1\,NH,!,|,?6,2=d,@(4,5,6)/OH,-4\,!,OH) + MCf(<30,?6,@(5,6)/OH,3:/!OH>rl, + #4\,O,-60,|,?6,2:O,@(3,4,5)/OH,6:/!OH, + #1\,NH,!,|,?6,2=dl,@(4,5,6)/OH,3:/!OH) endfont %*************************************************************************** beginfont("EN:Paclitaxel","CAS:33069-62-4","FM:C47H51NO14","MW:853.91") diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf Binary files differindex 8126f5e7e67..3dd0c413636 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index 03b78cd584e..c2a73256dc8 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 2016.11.15 +% Molecular Coding Format manual by Akira Yamaji 2017.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} %%%%\usepackage{graphicx} @@ -55,12 +55,6 @@ %---------------------------------------------------------------------------- \def\INFO#1{\@for\@temp:=#1\do{\mol@sel\@temp}\put@char}% %---------------------------------------------------------------------------- -\def\figex#1#2#3#4{% -\makebox[5mm]{}%% -\makebox[#1]{\tt #2}% -\makebox[#1]{\tt #3}% -\makebox[#1]{\tt #4}}% -%---------------------------------------------------------------------------- \begin{document} \title{\Huge\sf Molecular Coding Format manual} \author{Akira Yamaji} @@ -183,10 +177,13 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ dl : double left side dr : double right side tm : triple - <30,!~dm,!~dl,!~dr,!~tm \end{verbatim} \MCFstructure +\vspace{-3mm}% +\begin{verbatim} + dm dl dr tm +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Wedge} \begin{verbatim} @@ -198,6 +195,10 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ <30,!~wf,!,!~wb,!,!~zf,!,!~zb \end{verbatim} \MCFstructure +\vspace{-3mm}% +\begin{verbatim} + wf wb zf zb +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Vector} \begin{verbatim} @@ -207,25 +208,35 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ <30,!~vf,!,!~vb \end{verbatim} \MCFstructure +\vspace{-3mm}% +\begin{verbatim} + vf vb +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Dotted,wave} \begin{verbatim} Bn=bond type : change bond type at Bn - dt : dotted - wv : wave + dt : dotted / wv : wave <30,!3,1=dt,3=wv \end{verbatim} \MCFstructure +\vspace{-3mm}% +\begin{verbatim} + dt wv +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Broad} \begin{verbatim} - bd : broad - bz : broad dotted + bd : broad / bz : broad dotted <30,!3,1=bd,3=bz \end{verbatim} \MCFstructure +\vspace{-3mm}% +\begin{verbatim} + bd bz +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Change multi bond type} \begin{verbatim} @@ -365,11 +376,15 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ (4,11)=?4[2] : fuse 2/4 ring to B11..B4 ** ?m[n] (4<=m<=6,n=m-2) - MCd(1,.7)( 0,0)(<30,?6,3=?6,(11,4)=?6[4]) - MCd(1,.6)(.54,1)(<30,?6,3=?6,(11,4)=?5[3]) - MCd(1,.6)( 1,0)(<30,?6,3=?6,(11,4)=?4[2]) +1:MCd(1,.7)( 0,0)(<30,?6,3=?6,(11,4)=?6[4]) +2:MCd(1,.6)(.54,1)(<30,?6,3=?6,(11,4)=?5[3]) +3:MCd(1,.6)( 1,0)(<30,?6,3=?6,(11,4)=?4[2]) \end{verbatim} \MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 1 2 3 +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Attached 3 bond} \begin{verbatim} @@ -377,10 +392,14 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ (16,4)=?5[2] : fuse 2/5 ring to B16..B4 ** ?m[n] (5<=m<=6,n=m-3) - MCd(1,.55)(0,0)(?6,$(3,10)?6,(16,4)=?6[3]) - MCd(1,.55)(1,0)(?6,$(3,10)?6,(16,4)=?5[2]) +1:MCd(1,.55)(0,0)(?6,$(3,10)?6,(16,4)=?6[3]) +2:MCd(1,.55)(1,0)(?6,$(3,10)?6,(16,4)=?5[2]) \end{verbatim} \MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 1 2 +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Attached 4 bond} \begin{verbatim} @@ -405,19 +424,19 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \subsection{Substituent} \subsubsection{Insert substituent} \begin{verbatim} + / : single <30,!,/Me,!,/Et,!3,/Pr,!,/iPr, !3,/tBu,!,/Ph^-30,! - ** Me:methyl Et:ethyl - Pr:propyl iPr:isopropyl - tBu:tertial buthyl Ph:phenyl + ** Me:methyl Et:ethyl(!) + Pr:propyl(!2) iPr:isopropyl + tBu:tertial buthyl(!3) Ph:phenyl \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- \subsubsection{Insert modified substituent} \begin{verbatim} - / : single - // : double + // : double (double middle) */ : wedge forward /* : wedge dotted forward ** : direct @@ -425,6 +444,10 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ <30,!,//O,!,/*H,!,*/H,!,/?3,!,**?3,! \end{verbatim} \MCFstructure +\vspace{-3mm}% +\begin{verbatim} + // /* */ ** +\end{verbatim} %----------------------------------------------------------------------------- \begin{verbatim} ~ : change type @@ -432,14 +455,14 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ ` : change length > : change enviroment - <30,``1,!,/Me~zf`2^30,!,/Me~zf`2^30, - !2,*/Pr>lr,!2,*/Pr>rl,!) + <30,``1,!,/Me~zf`2^30, + !2,*/!2>lr,!2,*/!2>rl,!) \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- \subsubsection{Add substituent} \begin{verbatim} - <-30,!17,2:/Me,4:/Et,6:/Pr, + <-30,!17,2:/Me,4:/!,6:/!2, 10:/iPr,14:/tBu,16:/Ph^-60 \end{verbatim} \MCFstructure @@ -454,10 +477,11 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \MCFstructure %----------------------------------------------------------------------------- \begin{verbatim} + ^,`,> : change angle,length,environment <30,!7`1, - 3:/*Me`2^30,5:*/Pr>lr,7:*/Pr>rl + 3:/*Me`2^30,5:*/!2>lr,7:*/!2>rl \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -585,43 +609,61 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \begin{verbatim} default: margin_top_bottom=0.4mm \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0mm}{0.4mm}{5mm} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0mm 0.4mm 5mm +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Offset thickness of bond} \begin{verbatim} default: offset_thickness#=0.2pt# \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0pt}{0.2pt}{0.5pt} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0pt 0.2pt 0.5pt +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Offset of doublebond gap} \begin{verbatim} default: offset_bond_gap#=0.3pt# \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0.0pt}{0.3pt}{1.0pt} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0.0pt 0.3pt 1.0pt +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Offset of atom width} \begin{verbatim} default: offset_atom#=0.8pt# \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0.0pt}{0.8pt}{2.0pt} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0.0pt 0.8pt 2.0pt +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Offset of wedge width} \begin{verbatim} default: offset_wedge#=0.4pt# \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0.0pt}{0.4pt}{1.0pt} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0.0pt 0.4pt 1.0pt +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Max bond length} \begin{verbatim} default: max_bond_length#=10mm# \end{verbatim} -\MCFstructure\\ -\figex{18mm}{6mm}{8mm}{20mm} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 6mm 8mm 20mm +\end{verbatim} %----------------------------------------------------------------------------- \subsection{Ratio parameter} %----------------------------------------------------------------------------- @@ -629,57 +671,81 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ \begin{verbatim} default: ratio_thickness_bond=0.015 \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0.005}{0.015}{0.030} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0.005 0.015 0.030 +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Char/bond thickness} \begin{verbatim} default: ratio_char_bond=1.5 \end{verbatim} -\MCFstructure\\ -\figex{20mm}{1.0}{1.5}{2.0} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 1.0 1.5 2.0 +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Bondgap/bond length} \begin{verbatim} default: ratio_bondgap_bond= 0.15 \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0.10}{0.15}{0.20} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0.10 0.15 0.20 +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Atom/bond length} \begin{verbatim} default: ratio_atom_bond= 0.36 \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0.25}{0.36}{0.46} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0.25 0.36 0.46 +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Wedge/bond length} \begin{verbatim} default: ratio_wedge_bond=0.12 \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0.10}{0.12}{0.20} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0.10 0.12 0.20 +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Font atom gap/atom length} \begin{verbatim} default: ratio_atomgap_atom= 0.050 \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0.0}{0.050}{0.12} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0.0 0.050 0.12 +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Chain/ring length} \begin{verbatim} default: ratio_chain_ring= 0.66 \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0.4}{0.65}{1.0} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0.4 0.65 1.0 +\end{verbatim} %----------------------------------------------------------------------------- \subsubsection{Zebra gap/bond length} \begin{verbatim} default: ratio_zebragap_bond=0.12 \end{verbatim} -\MCFstructure\\ -\figex{20mm}{0.06}{0.12}{0.20} +\MCFstructure +\vspace{-3mm}% +\begin{verbatim} + 0.06 0.12 0.20 +\end{verbatim} %----------------------------------------------------------------------------- \subsection{Drawing mode} %----------------------------------------------------------------------------- @@ -842,15 +908,16 @@ pk font,PNG,SVG,EPS or MDL MOL file(V2000).\\ %----------------------------------------------------------------------------- \subsection{Function MCf()} \begin{verbatim} - (Draw fit to font size) - + (Draw molecular fit to font size) MCf(...) : MCd(1,1)(0.5,0.5)(...) - beginfont() - MCf(<30,Ph,3:/F,4:/Cl) - endfont + beginfont() beginfont() + font_wd#:=25mm#; font_wd#:=13mm#; + font_ht#:=15mm#; font_ht#:=25mm#; + MCf(<30,Ph) MCf(<30,Ph) + endfont endfont \end{verbatim} -\MCFstructure +\MCFstructure\hspace{12mm}\MCFstructure %----------------------------------------------------------------------------- \newpage \subsection{Function EXT()} @@ -1034,9 +1101,9 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 %----------------------------------------------------------------------------- \subsection{Colchicine} \begin{verbatim} - <30,Ph,@(1,2,6)/OMe, + <30,Ph,@(1,2,6)/O!, -4=?7,-5=?7, - $(-1,-4,-6)dl,-2://O,-3:/OH, + $(-1,-4,-6)dl,-2://O,-3:/O!, 9\,NH,!,//O,! \end{verbatim} \MCFstructure @@ -1048,7 +1115,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 13=dl, 8:N,@(15,17)O, 9:/*H^180,10:*/H^60, - 13:*/OH,14:/*OH + 13:*/OH,14:/*OMe \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -1065,7 +1132,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 %----------------------------------------------------------------------------- \subsection{Quinine} \begin{verbatim} - <30,Ph,3=Ph,7:N,6:/OMe, + <30,Ph,3=Ph,7:N,6:/O!, 10\,*/OH,/H~zf^-60,!, |,?6,2:N,1:*/H^60, 4*\,!~dr, @@ -1087,7 +1154,7 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 <-60,?5,$(-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)/OMe,1*\,/Me,!~dl + @(-2,-3)/O!,1*\,/Me,!~dl \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -1101,9 +1168,9 @@ F:mcf_man_soc/C:90/EN:Ampicillin/CAS:69-53-4 %----------------------------------------------------------------------------- \subsection{Validamycin} \begin{verbatim} - <30,?6,@(5,6)/OH,3\,-60,OH, - #4\,O,-60,|,?6,2:O,@(3,4,5,6)/OH, - #1\,NH,!,|,?6,2=d,@(4,5,6)/OH,-4\,!,OH + <30,?6,@(5,6)/OH,3:/!OH>rl, + #4\,O,-60,|,?6,2:O,@(3,4,5)/OH,6:/!OH, + #1\,NH,!,|,?6,2=dl,@(4,5,6)/OH,3:/!OH \end{verbatim} \MCFstructure %----------------------------------------------------------------------------- @@ -1298,8 +1365,69 @@ MW : molecular weight from literature data M END %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \end{verbatim}% -\newpage %---------------------------------------------------------------------------- +\newpage +\subsection{LuaTeX file example} +%############################################################################ +\begin{verbatim} +%-------------------------------------------------------------------- +\documentclass{article} +\usepackage{luamplib}% +\mplibcodeinherit{enable}% +\mplibverbatim{enable}% +\everymplib{if unknown Ph1: + input mcf2graph.mf; + mp_log_name:="temp-info.aux"; + sw_auxout:=1; + fi}% +%-------------------------------------------------------------------- +\begin{document} +\noindent% +%-------------------------------------------------------------------- +\begin{mplibcode} + font_wd:=50mm; font_ht:=50mm; + beginfont("NO:2","EN:Limonin","MW:470.51") + MCf(<30, + ?6,$(-3,-4)?6, + -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf, + @(13,15,17,20)O,@(3,12,21)//O, + @(4~wf^60,8~zf^60,18^35,18^-35)/Me, + @(1^60,5^180,16^60)/*H, + 14\*,|,?5,$(1,4)dl,3:O + ) + endfont +\end{mplibcode}\\ +%-------------------------------------------------------------------- +\begin{mplibcode} + font_wd:=80mm; font_ht:=50mm; + beginfont("NO:3","EN:beta-carotene","MW:536.87") + MCf(<30, + ?6,3=dl,@(3,5^35,5^-35)/Me, + 4\,|,!18,$(1,3,5,7,9,11,13,15,17)dr, + @(3,7,12,16)/Me, + |,?6,6=dl,@(6,2^35,2^-35)/Me + ) + endfont +\end{mplibcode}\\ +%-------------------------------------------------------------------- +\begin{mplibcode} + font_wd:=50mm; font_ht:=50mm; + beginfont("NO:4","EN:Gibberellin A3","MW:346.37"); + MCf(<18,?5,3=?7,5=?6[12], + 8*,160`1.3,&3,13=dl,6=wf,8=wb, + 5*,40~zf`1,O,60,//O^180,&14~zb, + 2:/COOH,7://Me,13:*/OH,8:/*OH, + 14:*/Me,@(1^60,4^60)*/H + ) +endfont; +\end{mplibcode}\\ +%-------------------------------------------------------------------- +\end{document} +%-------------------------------------------------------------------- +\end{verbatim}% +%############################################################################ +%------------------------------------------------------------------------ +\newpage \subsection{LaTeX file example} %############################################################################ \begin{verbatim} @@ -1333,14 +1461,14 @@ M END %-------------------------------------------------------------------- \begin{document} \unitlength=1mm% -\INFO{F:mcf_man_soc,C:114,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}% -\INFO{F:mcf_man_soc,C:115,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}% +\INFO{F:mcf_man_soc,C:115,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}% +\INFO{F:mcf_man_soc,C:116,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}% \end{document} %-------------------------------------------------------------------- \end{verbatim}% %############################################################################ %------------------------------------------------------------------------ -\INFO{F:mcf_man_soc,C:114,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}% -\INFO{F:mcf_man_soc,C:115,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}% +\INFO{F:mcf_man_soc,C:115,NO:1,cMW:349.40462,cFM:C16H19N3O4S,EN:Ampicillin}% +\INFO{F:mcf_man_soc,C:116,NO:2,cMW:386.6532,cFM:C27H46O,EN:Cholesterol}% %------------------------------------------------------------------------ \end{document} diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf Binary files differindex 7e6621922a2..a84377df1c7 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf 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 28c3da998fa..243d6252d7c 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 2016.10.19 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2017.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%% mcf2graph.mf it must be version 4.00 or later +%%% mcf2graph.mf it must be version 4.06 or later \documentclass{article} %------------------------------------------------------------------------------ \usepackage{luamplib}% @@ -94,7 +94,7 @@ MCf(<54, {,``1,?5,$(2,5)d,4:N,3\,54~dl,|,?5,$(2,4)d,5:N, -2\,54~dl,|,?5,2=d,5:N,-2\~dl,54,|,?5,5=d,5:N,-2\~dl,, - -1*,24,/*COOMe^15,72,//O,,}, + -1*,24,/*COO!^15,72,//O,,}, 4\`1.45,Mg,&17,-1*,&11~vb,-1*,&23~vb, @(2,9,15,20~zf)/Me,8:/Et,14\,!~dr, 21*,-6~wf,!2,//O,!,O,!2,!~dl,|,!13,@(1,5,9,13)/Me, @@ -119,7 +119,7 @@ \MOLcaption{0mm}{45mm}\vspace{6mm}\\% %---------------------------------------------------------------------------- \begin{mplibcode} - font_wd:=90mm; font_ht:=30mm; + font_wd:=80mm; font_ht:=28mm; beginfont("NO:3","EN:beta-carotene","MW:536.87") MCf(<30, ?6,3=dl,@(3,5^35,5^-35)/Me, @@ -143,13 +143,13 @@ endfont; \MOLcaption{0mm}{38mm}\vspace{5mm}\\% %---------------------------------------------------------------------------- \begin{mplibcode} -font_wd:=60mm; font_ht:=60mm; +font_wd:=55mm; font_ht:=55mm; beginfont("NO:5","EN:Erythromycin","MW:733.93"); MCf(<30, {,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,},&1, 14:O,13:/*Et,@(1,9)//O,@(2,10)*/Me,@(4,6^-35,8,12^35)/*Me, @(6^35,11,12^-35)*/OH, - #3\*,O,30,|,?6`.7,2:O,@(3,5^35)/Me,4:/OH,5^-35:/OMe, + #3\*,O,30,|,?6`.7,2:O,@(3,5^35)/Me,4:/OH,5^-35:/O!, #5\*^30`1.7,O,!,|,?6`.7,6:O,5:/Me,2:/OH,3:/NMeMe ) endfont; @@ -168,8 +168,8 @@ beginfont("NO:6","EN:Vancomycin","MW:1449.25"); @(3^40,6,9,12)//O,@(2,5,8,11)NH, @(1^180,4^180)*/H,@(7^-60,10^60,14^60)/*H, #10*\^-60,60,//O,!,NH2, - #13*\,NH,!,//O,!,/'(!,iPr)^-35>60,*/H^60,!~zf,NH,!, - #23\,O,!,|,?6`.7,2:O,3^10:/'(!,OH),@(4,5)/OH,, + #13*\,NH,!,//O,!,/!iPr^-35>60,*/H^60,!~zf,NH,!, + #23\,O,!,|,?6`.7,2:O,3^10:/!OH,@(4,5)/OH, -1\,O,!,|,?6`.7,6:O,@(3^35,5)/Me,3^-35:/NH2,4:/OH ) endfont; diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index 01d2d083e29..223757cbb3a 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.05 Copyright (c) 2013-2016 Akira Yamaji +% mcf2graph ver 4.06 Copyright (c) 2013-2017 Akira Yamaji % % Permission is hereby granted, free of charge, to any person obtaining a copy of this software % and associated documentation files (the "Software"), to deal in the Software without restriction, @@ -30,7 +30,7 @@ % Set output checklist : mpost -s ahlength=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; -message " This is mcf2graph ver 4.0 2016.11"; +message " This is mcf2graph ver 4.0 2017.1"; %------------------------------------------------------------------------------------------------- newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,def_num,def_int,tbl_cnt; numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[], @@ -91,7 +91,7 @@ def_com(-4000)(_term,_jp_atom,_jp_atom_abs,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_li _dl,_N,_O,_S,_H,_tmp_line,_chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env, _tmp_env,_set_colorA,_set_colorB,_postA,_postB,_postC,_postD,_postE,_postF,_set_psA,_stack_reset, _set_clr,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_push,_pop,_size_a); -def_com(1)(si,dl,dr,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_); +def_com(1)(si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,si_,wf_,wb_,bd_); %-------------------------------------------------------------------------------------------------- def parameter_list= sw_checklist,sw_numberA,sw_numberB,sw_mol_frame,sw_auxout,sw_solid,sw_expand,sw_MOLout, @@ -163,7 +163,7 @@ enddef; def set_def_MC= save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,{,},<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,|,||, d,w,z,inside_def_MC; - inside_def_MC:=1; d:=dl; w:=wf; z:=zf; + inside_def_MC:=1; d:=db; w:=wf; z:=zf; vardef $(text a)tertiary b == $$(a)(b) enddef; tertiarydef a=b == $$(a)(b) enddef; vardef @(text a)tertiary b == @@(a)(b) enddef; tertiarydef a:b == @@(a)(b) enddef; vardef #primary a == if numeric a:: a-4095 elseif pair a:: a+(0,-4095) fi enddef; @@ -208,13 +208,13 @@ def ''(expr k)(text s)= endgroup enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def !?(expr a)(expr b) = +def FR(expr a)(expr b) = PA(_jp_bond,a) PA(_get_len,a) PA(_push,0) PA(_chg_len,_ring_len) for i==1 upto b-2:: PA(_mk_bond,360 DIV b) endfor PA(_pop,0) if a>=1:: PA(_cyc_eB,0) elseif a>=-999:: PA(_cyc_eB,a-b+2) else:: PA(_cyc_eB,a) fi enddef; %------------------------------------------------------------------------------------------------- -def !!?(expr a)(expr b)(expr c) = +def FFR(expr a)(expr b)(expr c) = PA(_jp_bond,xpart(a)) PA(_push,0) if b==6:: PA(_chg_len,0) for i==1 upto c-1:: PA(_mk_bond,60) endfor elseif b==5:: if c==2:: PA(_chg_len,1.25) PA(_mk_bond,80) @@ -223,7 +223,7 @@ def !!?(expr a)(expr b)(expr c) = PA(_pop,0) if ypart(a)<=0:: PA(_cyc_eB,ypart(a)-c+1) else:: PA(_cyc_eB,ypart(a)) fi enddef; %------------------------------------------------------------------------------------------------- -def !??(expr a)(expr b)(expr c) = +def FRR(expr a)(expr b)(expr c) = if b==5:: PA(_jp_bond,a) PA(_push,0) PA(_chg_len,c DIV 10) PA(_mk_bond,72-((c-9) MUL 1.5)) PA(_mk_bond,72+(c-9)) PA(_mk_bond,72+(c-9)) PA(_pop,0) @@ -250,13 +250,13 @@ vardef $$(text t)(expr e) = if known e:: if numeric e:: if (e>=si)and(e<=bd_):: if e==dl:: for list==t:: PA(_dl,list) endfor else:: for list==t:: PA(_set_adr,list) PA(_set_line,e) endfor fi - elseif (e>=?3)and(e<=?20):: for list==t:: !?(list)(e-?3+3) endfor - elseif e==Ph1:: !?(t)(6) PA(_dl,-2) PA(_dl,-4) - elseif e==Ph2:: !?(t)(6) PA(_dl,-1) PA(_dl,-3) PA(_dl,-5) + elseif (e>=?3)and(e<=?20):: for list==t:: FR(list)(e-?3+3) endfor + elseif e==Ph1:: FR(t)(6) PA(_dl,-2) PA(_dl,-4) + elseif e==Ph2:: FR(t)(6) PA(_dl,-1) PA(_dl,-3) PA(_dl,-5) elseif comD[e][1]==_fuse:: - if comD[e][2]<=6:: for list==t:: !!?(list)(parD[e][1])(comD[e][2]) endfor + if comD[e][2]<=6:: for list==t:: FFR(list)(parD[e][1])(comD[e][2]) endfor elseif (comD[e][2]>=11)and(comD[e][2]<=15):: - for list==t:: !??(list)(parD[e][1])(comD[e][2]) endfor + for list==t:: FRR(list)(parD[e][1])(comD[e][2]) endfor fi fi elseif color e:: color_list[incr cntC]:=e; @@ -638,7 +638,7 @@ def draw_atom(expr NUM,POS,ANG,STR,WD)= endgroup enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def draw_bond(expr n,BP,EP,ANG,LN)= +def draw_bond(expr NN,BP,EP,ANG,LN)= begingroup save ww,ap,am,hpt,Ls,Le,pA,pB,pC,pT; pair Ls,Le; @@ -650,12 +650,14 @@ def draw_bond(expr n,BP,EP,ANG,LN)= if sw_numberB>=1: clipping(0,0,posA[BP],posA[EP],nC); else: clipping(numS[BP],numS[EP],posA[BP],posA[EP],nC); fi pickup pencircle scaled bond_pen_wd; - if known colorB[n]: nB:=colorB[n]; fi + if known colorB[NN]: nB:=colorB[NN]; fi %--------------------------------------------------------------------------------------------- if (LN=si)or(sw_bond_single=1): draw pA Cp(nB); elseif LN=dl:draw pA Cp(nB); draw sfB(pC,bondgap,ap) Cp(nB); elseif LN=dr:draw pA Cp(nB); draw sfB(pC,bondgap,am) Cp(nB); elseif LN=dm:draw sfB(pB,bondgap/1.75,ap) Cp(nB); draw sfB(pB,bondgap/1.75,am) Cp(nB); + elseif LN=db:if ((ANG-ang_br[BP]) mod 360)<=180: nA:=ap; else: nA:=am; fi + draw pA Cp(nB); draw sfB(pC,bondgap,nA) Cp(nB); elseif LN=tm:draw pA Cp(nB);draw sfB(pA,bondgap,ap) Cp(nB); draw sfB(pA,bondgap,am) Cp(nB); elseif LN=wf:fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle; elseif LN=wb:fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle; @@ -677,11 +679,11 @@ def draw_bond(expr n,BP,EP,ANG,LN)= elseif LN=bd_:erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 1.6bondgap; draw pA withpen penrazor rotated ap scaled bondgap Cp(nB); fi - if (sw_numberB>=1)and(n>=numberB_start)and(n<=numberB_end): - if sw_numberB=2: nB:=n-numberB_start+1; - elseif sw_numberB=3: if numberB_end<cntB: nB:=numberB_end-n+1; else: nB:=cntB-n+1; fi - else: nB:=n; fi - draw_atom(n,.5[posA[BP],posA[EP]],0,decimal(nB),1); fi + if (sw_numberB>=1)and(NN>=numberB_start)and(NN<=numberB_end): + if sw_numberB=2: nB:=NN-numberB_start+1; + elseif sw_numberB=3: if numberB_end<cntB: nB:=numberB_end-NN+1; else: nB:=cntB-NN+1; fi + else: nB:=NN; fi + draw_atom(NN,.5[posA[BP],posA[EP]],0,decimal(nB),1); fi fi endgroup enddef; @@ -739,12 +741,18 @@ 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\); OMe:='(O,!); -SMe:='(S,!); OEt:='(O,!,Et); SEt:='(S,!,Et); OiPr:='(O,!,iPr); SiPr:='(S,!,iPr); -OPr:='(O,!,Pr); SPr:='(S,!,Pr); COO:='(//O,!,O); COOMe:='(COO,!); COMe:='(//O,!); -OCOMe:='(O,!,//O,!); COOEt:='(COO,!,Et); COOiPr:='(COO,!,iPr); COOPr:='(COO,!,Pr); -COOtBu:='(COO,!,tBu); NMeMe:='(N,/Me,!); NHCOMe:='(NH,!,//O,!); NHiPr:='(NH,!,iPr); -NHtBu:='(NH,!,tBu);NHH:='(N,/H,!,H); NHMe:='(NH,!); NHEt:='(NH,!,Et); +SO3:='("S{O_3_}"); NMe:='(N,/Me); tBu:='(60,-2\,-3*,60); iPr:='(60,-2\); +O!:='(O,!); OMe:=O!; O!2:='(O,!2); OEt:=O!2; O!3:='(O,!3); OPr:=O!3; OiPr:='(O,!,iPr); +S!:='(S,!); SMe:=S!; S!2:='(S,!2); SEt:=S!2; S!3:='(S,!3); SPr:=S!3; SiPr:='(S,!,iPr); +COO:='(//O,!,O); COO!:='(COO,!); COOMe:=COO!; CO!:='(//O,!); COMe:=CO!; +OCO!:='(O,!,//O,!); OCOMe:=OCO!; COO!2:='(COO,!,Et); COOEt:=COO!2; +COOiPr:='(COO,!,iPr); COO!3:='(COO,!3); COOPr:=COO!3; +COOtBu:='(COO,!,tBu); NMeMe:='(N,/Me,!); NHCO!:='(NH,!,//O,!); NHCOMe:=NHCO!; +NHiPr:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHH:='(N,/H,!,H); +NH!:='(NH,!); NHMe:=NH!; NH!2:='(NH,!2); NHEt:=NH!2; !NH!:='(!,NH,!); !CO!:='(!,//O,!); +!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !O!:='(!,OMe); !OMe:=!O!; !COOH:='(!,COOH); +!CH3:='(!,"C{H_3_}"); !CN:='(!,CN); !iPr:='(!,iPr); !tBu:='(!,tBu); !Ph:='(!,Ph); +!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl); CBr2:='(/Br,60,Br); CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl);CBr3:='(/Br,/Br^60,60,Br);O_H:='(O,!,H);CO_H:='(//O,!,H); %================================================================================================== @@ -954,10 +962,10 @@ def proc_calc_out= for i=1 upto cntA: knownA:=bond_cnt:=0; for j=1 upto cntB: - if (lineB[j]=dl)or(lineB[j]=dr)or(lineB[j]=dm): bondC[j]:=2; - elseif lineB[j]=tm: bondC[j]:=3; - elseif (lineB[j]=vf)or(lineB[j]=vb): bondC[j]:=0; - else: bondC[j]:=1; + if (lineB[j]>=dl)and(lineB[j]<=dm): bondC[j]:=2; + elseif lineB[j]=tm: bondC[j]:=3; + elseif (lineB[j]=vf)or(lineB[j]=vb): bondC[j]:=0; + else: bondC[j]:=1; fi if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi endfor |