diff options
author | Karl Berry <karl@freefriends.org> | 2022-07-18 20:12:29 +0000 |
---|---|---|
committer | Karl Berry <karl@freefriends.org> | 2022-07-18 20:12:29 +0000 |
commit | 37be337e2525e6aefef245754e5f7dd8424d1bea (patch) | |
tree | 50daff687ef8084cc5d27f081980bbfa710e7071 /Master/texmf-dist | |
parent | b194f46fd73066ef3d530b7fcf67508d117b532b (diff) |
mcf2graph (18jul22)
git-svn-id: svn://tug.org/texlive/trunk@63929 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master/texmf-dist')
14 files changed, 148 insertions, 101 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index 28629b6d288..88068648b11 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,10 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2022-06-12 + Changelog of mcf2graph software package by Akira Yamaji 2022-07-18 ******************************************************************************* +[ver. 4.86 / 2022-07-18] + -fix bug in function mc_query() + -update mcf_library.mcf + [ver. 4.85 / 2022-06-12] -fix bug in function mc_query() -update mcf_library.mcf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index ce2a661f326..585316422bd 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 MetaPost Author : Akira Yamaji - version : 4.85 2022-06-12 + version : 4.86 2022-07-18 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -48,7 +48,7 @@ (11) >mpost -s ahlength=7 filename => output report file 4. License - mcf2graph ver 4.84 Copyright (c) 2013-2022 Akira Yamaji + mcf2graph ver 4.86 Copyright (c) 2013-2022 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 diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp b/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp index a0fec4985f4..d50800ebcb0 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.85 Copyright (c) 2013-2022 Akira Yamaji +% mcf2graph ver 4.86 Copyright (c) 2013-2022 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, @@ -33,7 +33,7 @@ % Set output MOL file (V3000) : mpost -s ahlength=6 FILENAME % Set output report : mpost -s ahlength=7 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -message "* This is mcf2graph ver 4.85 2022.06.12"; +message "* This is mcf2graph ver 4.86 2022.07.18"; tracingstats:=1; prologues:=3; warningcheck:=0; %------------------------------------------------------------------------------------------------- numeric save_num[],parts_com[][],parts_par[][],parts_cnt[],tbl_atom[],tbl_group[][],tbl_atom_wt[], @@ -250,7 +250,7 @@ def endfigm= fi %---------------------------------------------------------------------------------------- if scan_bit(sw_frame,Outside): draw_frame((0,0),fig_wd,fig_ht,thickness_frame); - else: draw_corner((0,0),fig_wd,fig_ht,0.01); + else: draw_corner((0,0),fig_wd,fig_ht,0.004); fi if scan_bit(sw_frame,Inside): draw_frame((margin_lr,margin_tb),fig_wd-2margin_lr,fig_ht-2margin_tb,thickness_frame); @@ -316,10 +316,9 @@ def pickup_data_unit(expr t,v,f)= endfor fi else: - inf_num:=split_char(sS,";"); + inf_num:=split_str(sS,";")(arg_s); for i=1 upto inf_num: - sI:=arg_s[i]; nA:=scan_char(":",sI,0,1); - tag_a[i]:=substring(0,nA-1) of sI; var_a[i]:=substring(nA,length(sI)) of sI; + get_tag_var(arg_s[i])(tag_a[i],var_a[i]); if t=tag_a[i]: if v=var_a[i]: f_match:=1; fi fi endfor fi @@ -362,7 +361,7 @@ def read_mcf(expr n)(text t)= | :=mark_adress; || :=reset_adress; ##:=reset_length; _:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv; let = ==op_equ; let : ==op_col; let ^==op_hat; let ~==op_til; let > ==op_lth; let `==op_bqu; - def $==abs_adress enddef; def &$==&.$ enddef; def '==read_id enddef; + def $==abs_adress enddef; def &$==&.$ enddef; def '==read_id enddef; def {==read_number( enddef; def CP == com_par enddef; def CA == com_par_adr enddef; let }==); let @$==jump_atom_abs; let < ==rot_angle; let @==jump_atom; let &==cyc_atom; let #==chg_length; let /==group_si; let //==group_dm; let */==group_wf; let /*==group_zf; @@ -1343,16 +1342,12 @@ def proc_mc_out(expr f)= message "["&decimal(fig_num)&"]:"&inf_EN; file_output:="temp-mc.aux"; if mc_length<100: - nN:=scan_chars(mc,","); nL:=length(mc); nA:=0; - forever: - for i=nN downto 1: - if at_char[i]<=nA+mc_length: - printf substring(nA,at_char[i]) of mc; nA:=at_char[i]; exitif true; fi - endfor - if nL-nA<=mc_length: printf substring(nA,nL) of mc; exitif true; fi - endfor - else: - for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor fi + nN:=split_str(mc,",")(arg_s); nA:=0; temps:=""; + for i=1 upto nN: + if i=nN: temps:=temps&arg_s[i]; printf temps; + ef at_char[i+1]-nA>mc_length: nA:=at_char[i]; printf temps&arg_s[i]&","; temps:=""; + else: temps:=temps&arg_s[i]&","; fi endfor + else: for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor fi printf EOF; enddef; %================================================================================================= @@ -1365,13 +1360,13 @@ vardef bond_stereo(expr n)= vardef bond_config(expr n)= if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 3 ef n=wv: 2 else: 0 fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -vardef STa(expr s,WT,MI)= +vardef TA(expr s,WT,MI)= str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_num:=parts_num+1; parts_com[parts_num][1]:=_set_atom; parts_par[parts_num][1]:=str_cnt; parts_cnt[parts_num]:=1; str_tbl[str_cnt]:=tbl_atom_str[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0; tbl_atom_wt[tbl_cnt]:=WT; tbl_atom_mi[tbl_cnt]:=MI; parts_num enddef; %------------------------------------------------------------------------------------------------- -vardef STb(expr s)(text t)= +vardef TB(expr s)(text t)= str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_num:=parts_num+1; parts_com[parts_num][1]:=_set_atom; parts_par[parts_num][1]:=str_cnt; parts_cnt[parts_num]:=1; str_tbl[str_cnt]:=tbl_atom_str[tbl_cnt]:=s; tbl_atom[tbl_cnt]:=0; @@ -1380,34 +1375,38 @@ enddef; %================================================================================================= parts_int:=parts_emi_start; parts_num:=parts_emb_start; %------------------------------------------------------------------------------------------------- -C:= STa("C" ,12.0107, 12.0000000); H:= STa("H" , 1.00794, 1.00782503223); -D:= STa("D" ,2.012, 2.01410177812); Ag:=STa("{Ag}",107.868, 106.905095); -Al:=STa("{Al}",26.9815, 26.98153853); As:=STa("{As}",74.9216, 74.92159457); -B:= STa("B" ,10.811, 11.00930536); Ba:=STa("{Ba}",137.33, 136.905816); -Bi:=STa("{Bi}",208.9804, 208.980338); Br:=STa("{Br}",79.904, 78.9183376); -Ca:=STa("{Ca}",40.078, 39.962590863); Cd:=STa("{Cd}",112.41, 110.904182); -Cl:=STa("{Cl}",35.453, 34.968852); Co:=STa("{Co}",58.933194, 58.93319429); -Cr:=STa("{Cr}",51.9961, 51.94050623); Cu:=STa("{Cu}",63.546, 62.92959772); -F:= STa("F" ,18.9984, 18.99840316273); Fe:=STa("{Fe}",55.845, 55.93493633); -Hg:=STa("{Hg}",200.59, 201.97064340); I:= STa("I" ,126.90447,126.9044719); -K:= STa("K" ,39.0983, 38.9637064864); Li:=STa("{Li}",6.941, 7.0160034366); -Mg:=STa("{Mg}",24.305, 23.985041697); Mn:=STa("{Mn}",54.938044, 54.93804391); -N:= STa("N" ,14.0067, 14.00307400443); Na:=STa("{Na}",22.98977, 22.9897692820); -Ni:=STa("{Ni}",58.693, 57.93534241); O:= STa("O" ,15.9994, 15.99491461957); -P:= STa("P" ,30.973762, 30.97376199842); Pb:= STa("{Pb}",207.2, 205.974455); -Pd:=STa("{Pd}",106.4, 107.905075); -S:= STa("S" ,32.065, 31.9720711744); Sb:= STa("{Sb}",121.75, 120.90381); -Se:=STa("{Se}",78.971, 79.9165218); Si:=STa("{Si}",28.0855, 27.97692653465); -Sn:=STa("{Sn}",118.71, 119.90220163); Ti:=STa("{Ti}",47.867, 47.94794198); -U:= STa("U", 238.0289, 238.05079); V:= STa("V", 50.9415, 50.943957); -W:= STa("W", 183.85, 181.948225); Zn:=STa("{Zn}",65.409, 63.92914201); +C:= TA("C" ,12.0107, 12.0000000); H:= TA("H" , 1.00794, 1.00782503223); +D:= TA("D" ,2.012, 2.01410177812); Ag:=TA("{Ag}",107.868, 106.905095); +Al:=TA("{Al}",26.9815, 26.98153853); As:=TA("{As}",74.9216, 74.92159457); +B:= TA("B" ,10.811, 11.00930536); Ba:=TA("{Ba}",137.33, 136.905816); +Be:=TA("{Be}",9.01218, 0); +Bi:=TA("{Bi}",208.9804, 208.980338); Br:=TA("{Br}",79.904, 78.9183376); +Ca:=TA("{Ca}",40.078, 39.962590863); Cd:=TA("{Cd}",112.41, 110.904182); +Cl:=TA("{Cl}",35.453, 34.968852); Co:=TA("{Co}",58.933194, 58.93319429); +Cr:=TA("{Cr}",51.9961, 51.94050623); Cs:=TA("{Cs}",132.905, 132.90543); +Cu:=TA("{Cu}",63.546, 62.92959772); +F:= TA("F" ,18.9984, 18.99840316273); Fe:=TA("{Fe}",55.845, 55.93493633); +Hg:=TA("{Hg}",200.59, 201.97064340); I:= TA("I" ,126.90447,126.9044719); +K:= TA("K" ,39.0983, 38.9637064864); Li:=TA("{Li}",6.941, 7.0160034366); +Mg:=TA("{Mg}",24.305, 23.985041697); Mn:=TA("{Mn}",54.938044, 54.93804391); +Mo:=TA("{Mo}",95.95, 0); +N:= TA("N" ,14.0067, 14.00307400443); Na:=TA("{Na}",22.98977, 22.9897692820); +Ni:=TA("{Ni}",58.693, 57.93534241); O:= TA("O" ,15.9994, 15.99491461957); +P:= TA("P" ,30.973762, 30.97376199842); Pb:=TA("{Pb}",207.2, 205.974455); +Pd:=TA("{Pd}",106.4, 107.905075); +S:= TA("S" ,32.065, 31.9720711744); Sb:=TA("{Sb}",121.75, 120.90381); +Se:=TA("{Se}",78.971, 79.9165218); Si:=TA("{Si}",28.0855, 27.97692653465); +Sn:=TA("{Sn}",118.71, 119.90220163); Ta:=TA("{Ta}",180.948, 0); +Te:=TA("{Te}",127.60, 129.90623); Ti:=TA("{Ti}",47.867, 47.94794198); +U:= TA("U", 238.0289, 238.05079); V:= TA("V", 50.9415, 50.943957); +W:= TA("W", 183.85, 181.948225); Zn:=TA("{Zn}",65.409, 63.92914201); tbl_atom_end:=tbl_cnt; %------------------------------------------------------------------------------------------------- -CH3:=STb("C{H_3_}")(C,H,H,H); CH2:=STb("C{H_3_}")(C,H,H); CN:=STb("CN")(C,N); OH:=STb("OH")(O,H); -COOH:=STb("COOH")(C,O,O,H); COONa:=STb("COO{Na}")(C,O,O,Na); CHO:=STb("CHO")(C,H,O); -NO:=STb("NO")(N,O); NO2:=STb("N{O_2_}")(N,O,O); NH2:=STb("N{H_2_}")(N,H,H); -SH:= STb("SH")(S,H); SO2H:=STb("S{O_2_}H")(S,O,O,H); SO3H:=STb("S{O_3_}H")(S,O,O,O,H); -ONa:=STb("O{Na}")(O,Na); SO3Na:=STb("S{O_3_}{Na}")(S,O,O,O,Na); +CH3:=TB("C{H_3_}")(C,H,H,H); CH2:=TB("C{H_3_}")(C,H,H); CN:=TB("CN")(C,N); OH:=TB("OH")(O,H); +COOH:=TB("COOH")(C,O,O,H); COONa:=TB("COO{Na}")(C,O,O,Na); CHO:=TB("CHO")(C,H,O); +NO:=TB("NO")(N,O); NO2:=TB("N{O_2_}")(N,O,O); NH2:=TB("N{H_2_}")(N,H,H); +SH:= TB("SH")(S,H); SO2H:=TB("S{O_2_}H")(S,O,O,H); SO3H:=TB("S{O_3_}H")(S,O,O,O,H); +ONa:=TB("O{Na}")(O,Na); SO3Na:=TB("S{O_3_}{Na}")(S,O,O,O,Na); %------------------------------------------------------------------------------------------------- tbl_group_end:=tbl_cnt; parts_atom_end:=parts_num; %================================================================================================= @@ -1598,8 +1597,7 @@ def mc_query(text s)= for i=1 upto filter_cnt: filter_p[i]:=0; endfor sort_s:=""; for i=1 upto info_cnt: - nA:=scan_char(":",arg_s[i],0,1); - sT:=substring(0,nA-1) of arg_s[i]; sV:=substring(nA,length(arg_s[i])) of arg_s[i]; + get_tag_var(arg_s[i])(sT,sV); if sT=key_s: if is_num(sV)=1: sort_s:=fix_num(sV); else: sort_s:=sV; fi fi for j=1 upto filter_cnt: if filter_tag[j]=sT: @@ -1617,7 +1615,7 @@ def mc_query(text s)= if filter_n=1: if key_s<>"": sort_tbl[unit_cnt]:=sort_s; fi unit_cnt:=unit_cnt+1; fi ef subc(1,temps)="+": f_mcf:=1; mc_row:=1; ef subc(1,temps)<>"%": - if f_mcf=1: mc_row:=mc_row+1; else: info_cnt:=split_char(temps,";"); fi fi + if f_mcf=1: mc_row:=mc_row+1; else: info_cnt:=split_str(temps,";")(arg_s); fi fi fi endfor unit_cnt:=unit_cnt-1; @@ -1671,10 +1669,11 @@ vardef scan_char(expr c,s,d,n)= ef d=-1: for i=length(s) downto n: if subc(i,s)<>c: nN:=i; fi exitif nN>0; endfor fi nN enddef; %------------------------------------------------------------------------------------------------- -vardef scan_chars(expr s,c)= - nN:=0; for i=1 upto length(s): if subc(i,s)=c: at_char[incr nN]:=i; fi endfor nN enddef; +vardef split_str(expr s,c)(suffix v)= + at_char[0]:=nN:=0; for i=1 upto length(s): if subc(i,s)=c: at_char[incr nN]:=i; fi endfor + nN:=nN+1; at_char[nN]:=length(s)+1; + for i=1 upto nN: v[i]:=substring (at_char[i-1],at_char[i]-1) of s; endfor nN enddef; %------------------------------------------------------------------------------------------------- -vardef split_char(expr s,c)= - nN:=scan_chars(s,c)+1; at_char[0]:=0; at_char[nN]:=length(s)+1; - for i=1 upto nN: arg_s[i]:=substring (at_char[i-1],at_char[i]-1) of s; endfor nN enddef; +vardef get_tag_var(expr s)(suffix t,v)= + nN:=scan_char(":",s,0,1); t:=substring(0,nN-1) of s; v:=substring(nN,length(s)) of s; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf Binary files differindex 64cc1bef8af..d7883dbeb9e 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex index d5e2807b433..6cd64c95eed 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_code.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Print out mcf data list by A.Yamaji 2022.06.12 +% Print out mcf data list by A.Yamaji 2022.07.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 4.85 +% ** mcf2graph.mf must be version 4.86 % ** use mcf_library.mcf % ** typeset by LuaLaTeX(luamplib) \documentclass{article} diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp index 2e7874177c4..317a93911da 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format by Akira Yamaji 2022.06.12 +% Molecular Coding Format by Akira Yamaji 2022.07.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph; %%% it must be version 4.85 +input mcf2graph; %%% it must be version 4.86 message "* mcf_exa_soc 2022.06.12"; message ""; %------------------------------------------------------------------------------ @@ -23,10 +23,11 @@ tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; %%%%mc_query("Cat=biological","MW<200","s:MW"); %%%%mc_query("Cat=biological","MW<110.0","s:EN"); %%%%mc_query("Cat=biological","MW>=150","MW<=200","a:EN"); -%%%%mc_query("Cat=biological","MW>=150","MW<=200","d:MW"); +%%%%mc_query("Cat=biological","MW>=100","MW<=250","a:MW"); %****************************************************************************** fsize:=(35mm,24mm); max_blength:=4mm; +mc_length:=20; %------------------------------------------------------------------------------ %%%% beginfigm("t:EN","v:Caffeine") % select EN=Caffeine forever: 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 c978c19eb88..b8b2896f7cc 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 a0817023787..710cf6357ec 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.06.12 +% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2022.07.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 4.85 +% ** mcf2graph.mf must be version 4.86 % ** use mcf_library.mcf % ** typeset by LuaLaTeX(luamplib) \documentclass{article} diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf index 839346726ea..b30b4742e10 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular library file mcf_library.mcf by Akira Yamaji 2022.06.12 +% molecular library file mcf_library.mcf by Akira Yamaji 2022.07.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out @@ -8,7 +8,7 @@ % Cat = Category %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %============================================================================== -% molecular data for mcf_example.tex EXA=1(155) EXA=2(7) +% molecular data for mcf_example.tex EXA:1[155] EXA:2[7] %============================================================================== Cat:biological;EN:Adenine;MW:135.13;EXA:1 + @@ -318,6 +318,42 @@ Cat:biological;EN:Tocopherol;MW:430.717;EXA:1 + <30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,@8,\,|,!12,{4,8}:/*_,12:/_ +------------------------------------------------------------------------------ +Cat:biological;EN:Thiamine;MW:265.35;EXA:1 ++ +<30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, + @-3,\^-12,!2,OH,8:p_^72 ++------------------------------------------------------------------------------ +Cat:biological;EN:Riboflavin;MW:376.37;EXA:1 ++ +<30,Ph,{3,9}=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_, + @10,\`1.5,!,*/OH,!,/*OH,!,*/OH,!2,OH ++------------------------------------------------------------------------------ +Cat:biological;EN:Nicotinic acid;MW:123.11;EXA:1 ++ +<30,Ph,2:N,4:/COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:Nicotinamide;MW:122.12;EXA:1 ++ +<30,Ph,2:N,4:/CONH2 ++------------------------------------------------------------------------------ +Cat:biological;EN:Pantothenic acid;MW:219.23;EXA:1 ++ +<30,OH,!8,COOH,3:??,4^35:/*H,4^-20:*/OH,5://O,6:NH ++------------------------------------------------------------------------------ +Cat:biological;EN:Pyridoxine;MW:169.18;EXA:1 ++ +<30,Ph,2:N,3:/_,4:/OH,{5,6}:/!OH ++------------------------------------------------------------------------------ +Cat:biological;EN:Biotin;MW:244.31;EXA:1 ++ +<18,?5,4=?5,2:S,{6,8}:NH,7://O,{4^-54,5^54}:*/H, + @3,\*^-12,!4,COOH ++------------------------------------------------------------------------------ +Cat:biological;EN:Folic acid;MW:441.3975;EXA:1 ++ +<30,?6,3=Ph2,1=dl,{2,7,10}:N,6:NH,5://O,1:/NH2, + @9,\,!,NH,!,Ph,@-3,\,//O,!,NH,!,/*COOH,!3,COOH ++------------------------------------------------------------------------------ Cat:biological;EN:Carotene;MW:536.8726;EXA:1 + <30,?6,4=dl,3:??,5:/_, @@ -339,11 +375,6 @@ Cat:biological;EN:Capsaicin;MW:305.418;EXA:1 + <30,Ph,1:/OH,6:/O!,@4,\,!,NH,!,//O,!7,?!,-3=dl +------------------------------------------------------------------------------ -Cat:biological;EN:Thiamine;MW:300.81;EXA:1 -+ -<30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, - @-3,\,!2,OH,8:p_^72,@8,@(3.5,1.5),Cl,n_^15 -+------------------------------------------------------------------------------ Cat:biological;EN:Gibberellin A3;MW:346.379;EXA:1 + <18,?5,3=?7,5=?6[12],@8,160`1.3,&3,13=dl,6=wf,8=wb, @@ -354,11 +385,6 @@ Cat:biological;EN:Cholesterol;MW:386.664;EXA:1 <30,?6,{-4,-2}=?6,-4=?5,7=dl, 1:*/OH,{4,12}:*/_^60,{9'^60,10^180,11^-60,-1^-60}:/*H,@-1,17,/*_,!4,?! +------------------------------------------------------------------------------ -Cat:biological;EN:Riboflavin;MW:376.37;EXA:1 -+ -<30,Ph,{3,9}=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_, - @10,\`1.5,!,*/OH,!,/*OH,!,*/OH,!2,OH -+------------------------------------------------------------------------------ Cat:biological;EN:Resveratrol;MW:228.24;EXA:1 + <30,Ph,@4,\,!!,!,Ph,{2,6,-3}:/OH @@ -382,6 +408,31 @@ Cat:biological;EN:Chlorophyll a;MW:893.509;EXA:1 {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*COO!,26://O, @2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ +------------------------------------------------------------------------------ +Cat:biological;EN:Alizarin;MW:240.21;EXA:1 ++ +<30,Ph,3=?6,-3=Ph2,{7,10}://O,{13,14}:/OH ++------------------------------------------------------------------------------ +Cat:biological;EN:Indigo;MW:262.26;EXA:1 ++ +<30,Ph,3=?5,@-2,\\,?5,-3=Ph2,{7,14}:NH,{9,11}://O ++------------------------------------------------------------------------------ +Cat:biological;EN:6,6'-dibromoindigo;MW:420.0549;EXA:1 ++ +<30,Ph,3=?5,@-2,\\,?5,-3=Ph2,{7,14}:NH,{9,11}://O,{1,-2}:/Br ++------------------------------------------------------------------------------ +Cat:biological;EN:Carminic Acid;MW:492.39;EXA:1 ++ +<30,Ph,3=?6,-3=Ph2,{7,10}://O,{2,5,6,13}:/OH,11:/_,12:/COOH, + @1,\~wb`1,?6,-5:O,{-1,-2',-3}:/*OH,-4:*/!OH ++------------------------------------------------------------------------------ +Cat:biological;EN:Curcumin;MW:368.38;EXA:1 ++ +<30,Ph,@3,\,!7,Ph,{8,13}=dr,{9,11}://O,{6,-3}:/OH,{5,-4}:/O! ++------------------------------------------------------------------------------ +Cat:biological;EN:Berberine;MW:336.36;EXA:1 ++ +<30,Ph,3=Ph,-3=?6,-2=Ph2,-3=?5,8:N,8:p_^60,{-1,-3}:O,{1>vt,2}:/!OH ++------------------------------------------------------------------------------ %============================================================================== Cat:biological;EN:Apigenin;MW:270.24;EXA:- + @@ -871,7 +922,7 @@ Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1 17:/_,19:/*_,@18,\,O,!,?6`.7,-1:O,#.5,-2:*/_,-4:*/O!,##, @-3,\,O,60,?6`.7,-5:O,#.5,-4:*/_,-3:/*NH!,-2:*/O! +------------------------------------------------------------------------------ -Cat:antibiotics;EN:Spinosad;MW:731.968;EXA:1 +Cat:antibiotics;EN:Spinosad;MW:731.968;EXA:2 + <30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##, 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl, @@ -948,11 +999,11 @@ Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:1 -4:/*O!,@-6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N! +------------------------------------------------------------------------------ %============================================================================== -Cat:pesticide;EN:BHC;MW:290.83;EXA:1 +Cat:pesticide;EN:BHC;MW:290.83;EXA:- + <30,?6,{1,2',3,4,5',6}:*/Cl +------------------------------------------------------------------------------ -Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:1 +Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:- + <30,Ph,6:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl +------------------------------------------------------------------------------ @@ -976,7 +1027,7 @@ Cat:pesticide;EN:XMC;MW:179.2;EXA:- + <30,Ph,{1,5}:/_,@3,\,O,!,//O,!,NH,! +------------------------------------------------------------------------------ -Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:1 +Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:- + <-30,?3,{2^-35,2'^35}:*/_, @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl @@ -1049,7 +1100,7 @@ Cat:pesticide;EN:Ethrimfos;MW:292.29;EXA:- + <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/!,3:/O!2 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Endrin;MW:380.91;EXA:1 +Cat:pesticide;EN:Endrin;MW:380.91;EXA:- + <30,?6`1.3,3=?6,6=dl,9=?3,-1:O, @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl @@ -1863,14 +1914,6 @@ Cat:pesticide;EN:Silafluofen;MW:408.588;EXA:- + <30,Ph,@5,\,O,!,Ph,-1:/F,@10,\,!3,Si,??,!,Ph,-3:/O!2 +------------------------------------------------------------------------------ -Cat:pesticide;EN:Spinosad;MW:731.968;EXA:2 -+ -<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##, - 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl,{-1^35,-2'^-60}:*/H,-2=?5, - 2:O,{3^15,7^-28}://O, 1:/!, - @-2,\*,O,66,?6,-1:O,-2:/_,{-3,-4,-5}:/O!,8:*/_,5^-65:*/H, - @9,\*,O,!,|,?6,2:O,3:/_,-3:/N?! -+------------------------------------------------------------------------------ Cat:pesticide;EN:Di-allate;MW:270.212;EXA:- + <-30,!?!,N,!,//O,!,S,!2,!!,!,Cl,3:/?!,7:/Cl @@ -2051,7 +2094,7 @@ Cat:antibacterial;EN:5-(Propylsulphonyl)-1-H-Benzimidazole-2-Amine;MW:239.29;EXA + <30,Ph,3=?6,8=dl,7:N,9:NH,6:/S!3,8:/NH2 +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:1 +Cat:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,6:N +------------------------------------------------------------------------------ @@ -2064,11 +2107,11 @@ Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_ +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Trimethoprim;MW:290.323;EXA:1 +Cat:antibacterial;EN:Trimethoprim;MW:290.323;EXA:- + <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1 +Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:- + <30,Ph,{3,(2,7)}=?6,9=dl,7:N,11:O, 6:/F,9:/COOH,10://O,13:/_,@1,\,|,?6,{1,4}:N,4:/_ @@ -2081,12 +2124,12 @@ Cat:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:1 + <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/! +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:1 +Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:- + <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, @1,\,|,?6,@2,-200`1.1,&5,{1,4}:N,4:*/_ +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:1 +Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:- + <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,2:/_,{4,5}:/O! +------------------------------------------------------------------------------ @@ -2094,7 +2137,7 @@ Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:- + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_ +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:1 +Cat:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:- + <30,Ph,-4=?6,9=dl,7:N,{2,5,6}:/F,7:/?3,9:/COOH,10://O, @1,\,|,?6,1:N,{3,5}:*/_,4:NH @@ -2107,7 +2150,7 @@ Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:- + <30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,?6,-6:N,-3:NH,@7,\,Ph,-3:/F +------------------------------------------------------------------------------ -Cat:antibacterial;EN:Difloxacin;MW:399.398;EXA:1 +Cat:antibacterial;EN:Difloxacin;MW:399.398;EXA:- + <30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/_, ||,@7,\,Ph,-3:/F diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp index e9fc7118280..a176a9ae80d 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mp @@ -1,9 +1,9 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% MCF file for mcf_manual.tex by Akira.Yamaji 2022.06.12 +% MCF file for mcf_manual.tex by Akira.Yamaji 2022.07.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph; %% it must be version 4.85 +input mcf2graph; %% it must be version 4.86 % ** use library file 'mcf_library.mcf' -message "mcf_man_soc 2022.06.12"; message ""; +message "mcf_man_soc 2022.07.18"; message ""; %------------------------------------------------------------------------ sw_mframe:=0; sw_expand:=0; 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 1336e1e33d5..80f343d3995 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 ccfdd511abb..eb640aac46b 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 2022.06.12 +% Molecular Coding Format manual by Akira Yamaji 2022.07.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} %%%\usepackage{graphicx} 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 f1b1033ffdc..148a8caa0ae 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 eaabc597a36..5b6810cf35b 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 2022.06.12 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2022.07.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mp must be version 4.85 +% ** mcf2graph.mp must be version 4.86 % ** use mcf_library.mcf \documentclass{article} %------------------------------------------------------------------------------ |