texlive[42970] Master/texmf-dist: mcf2graph (15jan17)
commits+karl at tug.org
commits+karl at tug.org
Tue Jan 17 00:11:36 CET 2017
Revision: 42970
http://tug.org/svn/texlive?view=revision&revision=42970
Author: karl
Date: 2017-01-17 00:11:36 +0100 (Tue, 17 Jan 2017)
Log Message:
-----------
mcf2graph (15jan17)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2017-01-16 23:10:31 UTC (rev 42969)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2017-01-16 23:11:36 UTC (rev 42970)
@@ -1,6 +1,10 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2017-01-09
+ Changelog of mcf2graph software package by Akira Yamaji 2017-01-15
*******************************************************************************
+[ver. 4.08 / 2017-01-15]
+ -add monoisotopic mass calculation
+ -update MCF syntax manual
+
[ver. 4.07 / 2017-01-09]
-add new command '!!' : '!~db'
-add new command '!!!' : '!~tm'
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2017-01-16 23:10:31 UTC (rev 42969)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2017-01-16 23:11:36 UTC (rev 42970)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.07 2017-01-09
+ version : 4.08 2017-01-15
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -30,6 +30,7 @@
(12) mcf_example.pdf PDF of (11) typeset with LuaTeX(LuaLaTeX)
3. How to use mcf2graph with Metapost
+ Minimum requirement to run mcf2graph : mpost.exe,mpost.dll,mpost.mp,plain.mp
( 1) >mpost -s ahangle=0 FILENAME => output no graphic file.
( 2) >mpost -s ahangle=1 FILENAME => output PNG file. (default:eps)
( 3) >mpost -s ahangle=2 FILENAME => output SVG file.
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2017-01-16 23:10:31 UTC (rev 42969)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2017-01-16 23:11:36 UTC (rev 42970)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2017.01.09
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2017.01.13
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.07 or later
+input mcf2graph.mf; %%% it must be version 4.08 or later
%-------------------------------------------------------------------------
font_wd#:=33mm#;
font_ht#:=24mm#;
@@ -18,15 +18,15 @@
%%%% var3:="mol_wd"; tag3:="mWD";
%%%% var4:="mol_ht"; tag4:="mHT";
%%%% var5:="cal_MW"; tag5:="cMW";
-%%%% var6:="cal_FM"; tag6:="cFM";
-%%%% var7:="inf_USE"; tag7:="USE";
-%%%% var8:="inf_EXA"; tag8:="EXA";
-%%%% var9:="inf_EXB"; tag9:="EXB";
+%%%% var6:="cal_MI"; tag6:="cMI";
+%%%% var7:="cal_FM"; tag7:="cFM";
+%%%% var8:="inf_USE"; tag8:="USE";
+%%%% var9:="inf_EXA"; tag9:="EXA";
%%%% auxtag_out;
%%%% sw_checklist:=1;
%%%% sw_MOLout:=1;
%%%% 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,/_,!,/_,!!,N,!,CN)
endfont
@@ -40,7 +40,7 @@
endfont
%***************************************************************************
beginfont("EN:Tebufenozide","MW:352.478")
- MCf(<30,Ph,6:/Et,3\,//O,!,NH,!,N,/tBu,!,//O,!,|,Ph,@(3,5)/_)
+ MCf(<30,Ph,6:/!,3\,//O,!,NH,!,N,/tBu,!,//O,!,|,Ph,@(3,5)/_)
endfont
%***************************************************************************
beginfont("EN:Pyridaphenthion","MW:340.334")
@@ -87,7 +87,7 @@
%***************************************************************************
beginfont("EN:Tetraconazole","MW:372.145")
MCf(<-6,
- ?5,$(2,5)d,@(1,2,4)N,4\,!3,O,!,/F^35,/F^-35,!,CF2,#7\,|,Ph,@(4,6)/Cl)
+ ?5,$(2,5)d,@(1,2,4)N,4\,!3,O,!,/F^35,/F^-35,!,CF2,7\,|,Ph,@(4,6)/Cl)
endfont
%***************************************************************************
beginfont("EN:Endosulfan","MW:406.904");
@@ -100,7 +100,8 @@
endfont
%***************************************************************************
beginfont("EN:Propiconazole","MW:342.22")
- MCf(<-6,?5,$(2,5)d,@(1,3,4)N,4\,!2,|,Ph,@(4,6)/Cl,#7*,|,?5,@(1,4)O,3:/Pr^24)
+ MCf(<-6,?5,$(2,5)d,@(1,3,4)N,
+ 4\,!2,Ph,@(-1,-3)/Cl,7*,|,?5,@(1,4)O,3:/!2^24)
endfont
%***************************************************************************
beginfont("EN:Pencycuron","MW:328.84")
@@ -120,7 +121,7 @@
endfont
%***************************************************************************
beginfont("EN:Cafenstrole","MW:350.437")
- MCf(<30,Ph,@(2,4,6)/_,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,/!,!2)
endfont
%***************************************************************************
beginfont("EN:Cyclosulfamuron","MW:421.428")
@@ -129,7 +130,7 @@
endfont
%***************************************************************************
beginfont("EN:Napropamide","MW:271.36")
- MCf(<-30,Ph,3=Ph,10\,O,!,/_^35,/_^-35,!,//O,!,N,/Et,!)
+ MCf(<-30,Ph,3=Ph,10\,O,!,/_^35,/_^-35,!,//O,!,N,/!,!)
endfont
%***************************************************************************
beginfont("EN:Pyributicarb","MW:330.446")
@@ -141,11 +142,11 @@
endfont
%***************************************************************************
beginfont("EN:Pendimethalin","MW:281.312")
- MCf(<30,Ph,@(1,2)/_,@(3,5)/NO2,4\,NH,!,/Et,!2)
+ MCf(<30,Ph,@(1,2)/_,@(3,5)/NO2,4\,NH,!,/!,!2)
endfont
%***************************************************************************
beginfont("EN:Benfluralin","MW:335.283")
- MCf(<30,Ph,@(1,3)/NO2,5:/CF3,2\,N,/Et,!4)
+ MCf(<30,Ph,@(1,3)/NO2,5:/CF3,2\,N,/!,!4)
endfont
%***************************************************************************
beginfont("EN:Trinexapac-ethyl","MW:252.266")
@@ -201,7 +202,7 @@
endfont
%**************************************************************************
beginfont("EN:Oceltamivir","MW:312.41")
- MCf(<30,?6,3=d,1:/NH2,3:/COO!2,6:/NHCO!,5\~zf,O,!,/Et,!2)
+ MCf(<30,?6,3=d,1:/NH2,3:/COO!2,6:/NHCO!,5\~zf,O,!,/!,!2)
endfont
%***************************************************************************
beginfont("EN:Luciferin","MW:280.33")
@@ -212,7 +213,7 @@
MCf(<54,{,``1,?5,$(2,5)dl,4:N,3\,54~dl,|,?5,$(2,4)dl,5:N,
-2\,54~dl,|,?5,2=d,5:N,-2\~dl,54,|,?5,5=d,5:N,-2\~dl,,
-1*,24,/*COO!^15,72,//O,,},
- @(2,9,15,20~zf)/_,8:/Et,14\,!!,
+ @(2,9,15,20~zf)/_,8:/!,14\,!!,
#4\`1.45,Mg,&17,-1*,&11~vb,-1*,&23~vb,
#21*,-6~wf,!2,//O,!,O,!2,!!,|,!13,@(1,5,9,13)/_)
endfont
@@ -267,7 +268,7 @@
endfont
%**************************************************************************
beginfont("EN:Emetine","MW:480.649")
- MCf(<30,Ph,$(-4,-4)?6,8:N,@(1,6)/O!,-2:/*Et,@(7^-60,12^-60)/*H,
+ MCf(<30,Ph,$(-4,-4)?6,8:N,@(1,6)/O!,-2:/*!,@(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
%***************************************************************************
@@ -343,10 +344,10 @@
%***************************************************************************
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)*/_,@(4,6^-35,8,12^35)/*_,
+ 14:O,13:/*!,@(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)/_,4:/OH,5^-35:/O!,
- #5\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/NMeMe)
+ #5\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/NMe!)
endfont;
%**************************************************************************
beginfont("EN:Paclitaxel","MW:853.918")
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2017-01-16 23:10:31 UTC (rev 42969)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2017-01-16 23:11:36 UTC (rev 42970)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2017.01.09
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2017.01.15
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2017-01-16 23:10:31 UTC (rev 42969)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2017-01-16 23:11:36 UTC (rev 42970)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2017.01.03
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2017.01.15
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.06 or later
+input mcf2graph.mf; %% it must be version 4.08 or later
%------------------------------------------------------------------------
sw_auxout:=0;
sw_mol_frame:=0;
@@ -415,7 +415,7 @@
sw_numberA:=1;
sw_clip:=1;
numberA_end:=17;
- MCf(<-30,!16,2:/_,4:/Et,6:/Pr,10:/iPr,14:/tBu,16:/Ph^-60)
+ MCf(<-30,!16,2:/_,4:/!,6:/!2,10:/iPr,14:/tBu,16:/Ph^-60)
endfont
%***********************************************************************
beginfont("EN:substituent 4")
@@ -655,11 +655,11 @@
font_wd#:=70mm#;
font_ht#:=15mm#;
ratio_chain_ring:= 0.4;
- MCd(1,1)(0, .5)(<30,?6,4:/Et)
+ MCd(1,1)(0, .5)(<30,?6,4:/!)
ratio_chain_ring:= 0.66; %<<== default
- MCd(1,1)(.45, .5)(<30,?6,4:/Et)
+ MCd(1,1)(.45, .5)(<30,?6,4:/!)
ratio_chain_ring:= 1;
- MCd(1,1)(1, .5)(<30,?6,4:/Et)
+ MCd(1,1)(1, .5)(<30,?6,4:/!)
endfont
%***********************************************************************
beginfont("EN:ratio_zebragap_bond")
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2017-01-16 23:10:31 UTC (rev 42969)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2017-01-16 23:11:36 UTC (rev 42970)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2017.01.09
+% Molecular Coding Format manual by Akira Yamaji 2017.01.15
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\usepackage{graphicx}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2017-01-16 23:10:31 UTC (rev 42969)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2017-01-16 23:11:36 UTC (rev 42970)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2017.01.09
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2017.01.15
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.07 or later
+%%% mcf2graph.mf it must be version 4.08 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -96,7 +96,7 @@
-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)/_,8:/Et,14\,!!,
+ @(2,9,15,20~zf)/_,8:/!,14\,!!,
21*,-6~wf,!2,//O,!,O,!2,!!,|,!13,@(1,5,9,13)/_,
)
endfont
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2017-01-16 23:10:31 UTC (rev 42969)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2017-01-16 23:11:36 UTC (rev 42970)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.07 Copyright (c) 2013-2017 Akira Yamaji
+% mcf2graph ver 4.08 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,
@@ -34,7 +34,7 @@
%-------------------------------------------------------------------------------------------------
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[],
- tbl_char_wd[],tbl_char_ht[],tbl_char_dp[];
+ tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],tbl_char_dp[];
string tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter;
picture atom_font[],mol_stru[];
%-------------------------------------------------------------------------------------------------
@@ -744,17 +744,17 @@
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!:='(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);
+SO3:='("S{O_3_}"); NMe:=N!:='(N,/Me); iPr:=Me!:='(60,-2\); tBu:='(60,-2\,-3*,60);
+OMe:=O!:='(O,!); OEt:=O!2:='(O,!2); OPr:=O!3:='(O,!3); OiPr:=OMe!:='(O,!,iPr);
+SMe:=S!:='(S,!); SEt:=S!2:='(S,!2); SPr:=S!3:='(S,!3); SiPr:=SMe!:='(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);
+COOiPr:=COOMe!:='(//O,!,O,!,iPr); COOPr:=COO!3:='(//O,!,O,!3);
+COOtBu:='(//O,!,O,!,tBu); NMeMe:=NMe!:='(N,/Me,!); NHCOMe:=NHCO!:='(NH,!,//O,!);
+NHiPr:=NHMe!:='(NH,!,iPr); NHtBu:='(NH,!,tBu); NHH:='(N,/H,!,H);
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);
+!CH3:='(!,"C{H_3_}"); !CN:='(!,CN); !iPr:=!Me!:='(!,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);
@@ -911,8 +911,9 @@
enddef;
vardef stripP(expr a)=if length(a)=4: substring (1,3) of a else: a fi enddef;
%==================================================================================================
-def STa(expr a,b)=
- tbl_atom_str[incr tbl_cnt]:=a; tbl_atom[tbl_cnt]:=0; tbl_atom_wt[tbl_cnt]:=b;
+def STa(expr a,b,c)=
+ tbl_atom_str[incr tbl_cnt]:=a; tbl_atom[tbl_cnt]:=0;
+ tbl_atom_wt[tbl_cnt]:=b; tbl_atom_mi[tbl_cnt]:=c;
enddef;
%----------------------------------------------------------------------------------
def STb(expr a)(text s)=
@@ -925,13 +926,22 @@
enddef;
%==================================================================================================
tbl_cnt:=0;
-STa("C" ,12.0107); STa("H" ,1.00794); STa("{Al}",26.9815); STa("{As}",74.9236);
-STa("B" ,10.811); STa("{Br}",79.904); STa("{Ca}",40.078); STa("{Cl}",35.453);
-STa("{Cu}",63.546); STa("D" ,2.012); STa("F" ,18.9984); STa("{Fe}",55.845);
-STa("{Hg}",200.59); STa("I" ,126.90447); STa("K" ,39.0983); STa("{Li}",6.941);
-STa("{Mg}",24.305); STa("N" ,14.0067); STa("{Na}",22.98977); STa("{Ni}",58.693);
-STa("O" ,15.9994); STa("P" ,30.973761); STa("S" ,32.065); STa("{Si}",28.0855);
-STa("{Sn}",118.71); STa("{Ti}",47.867); STa("{Zn}",65.409);
+STa("C" ,12.0107, 12.0000000); STa("H" , 1.00794, 1.00782503223);
+STa("{Al}",26.9815, 26.98153853); STa("{As}",74.9216, 74.92159457);
+STa("B" ,10.811, 11.00930536); STa("{Br}",79.904, 78.9183376);
+STa("{Ca}",40.078, 39.962590863); STa("{Cl}",35.453, 34.968852);
+STa("{Co}",58.933194, 58.93319429); STa("{Cr}",51.9961, 51.94050623);
+STa("{Cu}",63.546, 62.92959772); STa("D" ,2.012, 2.01410177812);
+STa("F" ,18.9984, 18.99840316273); STa("{Fe}",55.845, 55.93493633);
+STa("{Hg}",200.59, 201.97064340); STa("I" ,126.90447, 126.9044719);
+STa("K" ,39.0983, 38.9637064864); STa("{Li}",6.941, 7.0160034366);
+STa("{Mg}",24.305, 23.985041697); STa("{Mn}",54.938044, 54.93804391);
+STa("N" ,14.0067, 14.00307400443); STa("{Na}",22.98977, 22.9897692820);
+STa("{Ni}",58.693, 57.93534241); STa("O" ,15.9994, 15.99491461957);
+STa("P" ,30.973762, 30.97376199842); STa("S" ,32.065, 31.9720711744);
+STa("{Se}",78.971, 79.9165218); STa("{Si}",28.0855, 27.97692653465);
+STa("{Sn}",118.71, 119.90220163); STa("{Ti}",47.867, 47.94794198);
+STa("{Zn}",65.409, 63.92914201);
%--------------------------------------------------------------------------------------------------
STb("{H_2_}")("H","H"); STb("OH")("O","H"); STb("O{Na}")("O","{Na}"); STb("CN")("C","N");
STb("SH")("S","H"); STb("CHO")("C","H","O"); STb("N{O_2_}")("N","O","O");
@@ -952,13 +962,13 @@
%==================================================================================================
def proc_calc_out=
begingroup
- save warning_cnt,cal_MW,cal_MWp,knownA,cal_FM,bondC,tmp_wtp,bond_cnt,cnt_hide_H,
+ save warning_cnt,cal_MW,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,cal_MW_str,sumA,s_tag,s_var,
+ string cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_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:=cal_MW_str:=cal_FM:=""; cnt_hide_H:=warning_cnt:=cal_MW_num:=cal_MWp:=0;
+ cal_MW:=cal_MW_str:=cal_FM:=""; cnt_hide_H:=warning_cnt:=MW_num:=MI_num:=MWp:=0;
%------------------------------------------------------------------------------------------
proc_get_info;
for i=1 upto tbl_cnt: sumA[i]:=0; endfor
@@ -1001,12 +1011,14 @@
sumA[2]:=sumA[2]+cnt_hide_H;
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_num:= cal_MW_num+tbl_atom_wt[i]*sumA[i]; fi
+ nA:=tbl_atom_wt[i]/100*sumA[i]; MWp:=MWp+nA;
+ if (MWp<40)and(nA<40): MW_num:= MW_num+tbl_atom_wt[i]*sumA[i];
+ MI_num:= MI_num+tbl_atom_mi[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);
+ cal_MI:=substring (0,10) of decimal(MI_num);
+ cal_MW:=substring (0,8) of decimal(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
@@ -1061,7 +1073,9 @@
fi
endfor
message "%------------------------------------------------------------------";
- if cal_MWp<=40: cal_MW_str:=cal_MW; else: cal_MW_str:=fdr(10)(cal_MWp)&" * 100"; fi
+ if MWp<=40: cal_MW_str:=cal_MW; cal_MI_str:=cal_MI;
+ else: cal_MW_str:=fdr(10)(MWp)&" * 100"; cal_MI_str:=fdr(10)(MIp)&" * 100";
+ fi
for i=1 upto tbl_cnt:
if sumA[i]>=1:
nA:=tbl_atom_wt[i]/100*sumA[i];
@@ -1070,8 +1084,9 @@
if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(nA)&" * 100"; fi
fi
endfor
+ message "% Mono isotopic:" &cal_MI_str;
message "% Weight Calc: " &cal_MW_str &" / Input: "
- if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(cal_MW_num-scantokens(inf_MW)) fi;
+ if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(MW_num-scantokens(inf_MW)) fi;
message "% Fomula Calc: "&cal_FM&" / Input: "
if inf_FM<>"": &inf_FM&" / "& if inf_FM=cal_FM: "MACTCH" else: "NOT MACTCH" fi fi;
message "%==================================================================";
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