texlive[60428] Master/texmf-dist: mcf2graph (5sep21)
commits+karl at tug.org
commits+karl at tug.org
Sun Sep 5 22:37:35 CEST 2021
Revision: 60428
http://tug.org/svn/texlive?view=revision&revision=60428
Author: karl
Date: 2021-09-05 22:37:35 +0200 (Sun, 05 Sep 2021)
Log Message:
-----------
mcf2graph (5sep21)
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_data_base.mcf
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 2021-09-05 06:01:03 UTC (rev 60427)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2021-09-05 20:37:35 UTC (rev 60428)
@@ -1,6 +1,11 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2021-08-01
+ Changelog of mcf2graph software package by Akira Yamaji 2021-09-05
*******************************************************************************
+[ver. 4.71 / 2021-09-05]
+ -add function query() for data base file
+ -update mcf_data_base.mcf
+ -update MCF manual,example
+
[ver. 4.70 / 2021-08-01]
-change syntax of @(x,y)
@(x,y) : Move (x,y) from current position
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2021-09-05 06:01:03 UTC (rev 60427)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2021-09-05 20:37:35 UTC (rev 60428)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.70 2021-08-01
+ version : 4.71 2021-09-05
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -41,7 +41,7 @@
(13) mcf_mplib_exa.pdf PDF of (11) typeset with LuaTeX(LaTeX)
3. How to use mcf2graph with Metapost
- Minimum requirement to run mcf2graph : mpost.exe,mpost.dll,mpost.mp,plain.mp
+ Minimum requirement to use mcf2graph : mpost.exe,mpost.dll,mpost.mp,plain.mp
( 1) >mpost FILENAME => output eps(.mps) file
( 2) >mpost -s bboxmargin=1 FILENAME => output first font only (for test)
( 3) >mpost -s ahangle=1 FILENAME => output png file (600dpi)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf 2021-09-05 06:01:03 UTC (rev 60427)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf 2021-09-05 20:37:35 UTC (rev 60428)
@@ -1,15 +1,16 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.08.01
+% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.09.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
% first character of line "+" begin MCF
% first string of line "+-" end MCF
+% first string of line "%-" end header
% Cat = Category
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%==============================================================================
% molecular data for mcf_example.tex EXA=1(155)
-%==============================================================================
+%-=============================================================================
Cat:biological;EN:Adenine;MW:135.13;EXA:1
+
<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH
@@ -214,7 +215,7 @@
+
hexose_hp,{1^$-90,2^$90,4^$-90}:/OH`-.5,3^$-90:/NH2,6^$90:/!OH`-.5
+------------------------------------------------------------------------------
-Cat:biological;EN:N-acetyl-glucosamine;MW:221.21;EXA:-
+Cat:biological;EN:N-acetyl-Glucosamine;MW:221.21;EXA:1
+
hexose_hp,{1^$-90,2^$90,4^$-90}:/OH`-.5,3^$-90>lr:/NHCO!,6^$90:/!OH`-.5
+------------------------------------------------------------------------------
@@ -258,7 +259,7 @@
+
<30,!8,OH,{2,6}=dr,{2,6}:/_
+------------------------------------------------------------------------------
-Cat:biological;EN:Limonene;MW:136.24;EXA:1
+Cat:biological;EN:Limonene;MW:136.24;EXA:-
+
<30,?6,2=dl,2:/_, at 5,*\,/_,!!
+------------------------------------------------------------------------------
@@ -652,7 +653,7 @@
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
@4,*\^15,NH,!,//O,!,/*NH2,!,Ph
+------------------------------------------------------------------------------
-Cat:antibiotics;EN:Benzyl-Penicillin;MW:334.4;EXA:1
+Cat:antibiotics;EN:benzyl-Penicillin;MW:334.4;EXA:1
+
<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
@4,*\^15,NH,!,//O,!,!,Ph
@@ -733,14 +734,8 @@
<-30,?6, at 1,\*,O,0~zb,?6,-5:O, at 5,\,O,0,?6,-5:O,
{2,4,12}:*/NH2,{6,19}:*/OH,{11,13,18,20}:/*OH,10:*/!OH,17:*/!NH2
+------------------------------------------------------------------------------
-Cat:antibiotics;EN:DihydroStreptmycin;MW:583.574;EXA:-
+Cat:antibiotics;EN:Neomycin;MW:614.644;EXA:1
+
-<54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35, at 1,\*,O,-24~wb,?6,-5:O, at 2,*\,O,24~zb,?6,
- {10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!,
- @17,*\^-18,NH,!,//NH,!,NH2, at 19,*\,NH,!,//NH,!,NH2
-+------------------------------------------------------------------------------
-Cat:antibiotics;EN:Fradiomycin;MW:614.644;EXA:1
-+
<30,?6,3:O,2:/*!NH2,1:*/OH,6:/*OH,5:*/NH2,
@4,*\,O,!~wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15,
@-1,\*,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt,
@@ -752,6 +747,22 @@
@5,\^-48,!!,O,{10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!,
@17,*\^-18,NH,!,//NH,!,NH2, at 19,*\,NH,!,//NH,!,NH2
+------------------------------------------------------------------------------
+Cat:antibiotics;EN:dihydro-Streptmycin;MW:583.574;EXA:1
++
+<54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35, at 1,\*,O,-24~wb,?6,-5:O, at 2,*\,O,24~zb,?6,
+ {10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!,
+ @17,*\^-18,NH,!,//NH,!,NH2, at 19,*\,NH,!,//NH,!,NH2
++------------------------------------------------------------------------------
+Cat:antibiotics;EN:Spectinomycin;MW:332.35;EXA:1
++
+<30,?6,{3,9}=?6,7=zf,11=wb,{7,10,14}:O,,9^60:*/H,11://O,{1,8^-60}:*/OH,5:/*OH,
+ 13:/*_,{2,6}:*/NH!
++------------------------------------------------------------------------------
+Cat:antibiotics;EN:Tobramycin;MW:467.51;EXA:1
++
+<-30,?6, at 1,\*,O,0~zb,?6,-5:O, at 5,\,O,0,?6,-5:O,
+ {2,4,12}:*/NH2,20:/*NH2,6:*/OH,{11,13,18}:/*OH,10:*/!OH,17:*/!NH2
++------------------------------------------------------------------------------
Cat:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1
+
<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
@@ -848,7 +859,7 @@
%==============================================================================
Cat:pesticide;EN:BHC;MW:290.83;EXA:1
+
-<30,?6`1.2,{1,3,4,6}:*/Cl,{2,5}:/*Cl
+<30,?6,{1,3,4,6}:*/Cl,{2,5}:/*Cl
+------------------------------------------------------------------------------
Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:1
+
@@ -866,11 +877,11 @@
+
<30,Ph,6:/Cl, at 3,\,/CCl2~dm,!,Ph,-3:/Cl
+------------------------------------------------------------------------------
-Cat:pesticide;EN:EPN;MW:323.303;EXA:1
+Cat:pesticide;EN:EPN;MW:323.303;EXA:-
+
<30,!2,O,!,P,//S,/Ph^170,!,O,!,|,Ph,4:/NO2
+------------------------------------------------------------------------------
-Cat:pesticide;EN:XMC;MW:179.2;EXA:1
+Cat:pesticide;EN:XMC;MW:179.2;EXA:-
+
<30,Ph,{1,5}:/_, at 3,\,O,!,//O,!,NH,!
+------------------------------------------------------------------------------
@@ -883,7 +894,7 @@
+
<30,Ph,{4,6}:/Cl, at 3,\,!2,?5,{-2,-4}=dl,{-2,-4,-5}:N, at 7,?5,{-1,-4}:O
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Acetochlor;MW:269.769;EXA:1
+Cat:pesticide;EN:Acetochlor;MW:269.769;EXA:-
+
<30,Ph,2:/_,4:/!, at 3,\,N,!2,O,!2, at 7,\,//O,!2,Cl
+------------------------------------------------------------------------------
@@ -947,7 +958,7 @@
+
<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/!,3:/O!2
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Endrin;MW:380.91;EXA:-
+Cat:pesticide;EN:Endrin;MW:380.91;EXA:1
+
<30,?6`1.3,3=?6,6=dl,9=?3,-1:O,
@2,210~wf`1.5,&5~wb, at 7,210~zf`1.5,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl
@@ -1945,7 +1956,7 @@
+
?5,3=?5,6=dl,2:S,{4,6}:N, at 7,\,Ph
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:5-(Propylsulphonyl)-1-H-Benzimidazole-2-Amine;MW:0;EXA:-
+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
+------------------------------------------------------------------------------
@@ -2009,11 +2020,11 @@
<30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O, at 1,\,|,?6,{1,4}:N,4:/_,
||, at 7,\,Ph,-3:/F
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:-
+Cat:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:1
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,4}:N,3:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:-
+Cat:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:1
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/Cl
+------------------------------------------------------------------------------
@@ -2029,11 +2040,11 @@
+
<30,?6,{1,4}=dl,{1,5}:N,4:/!,6://NH, at 3,\,Ph,-3:/Cl
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Oxibendazole;MW:249.27;EXA:1
+Cat:antibacterial;EN:Oxibendazole;MW:249.27;EXA:-
+
<30,Ph,-4=?5,9=dl,7:NH,9:N,1:/O!3, at 8,\,NH,!,COOH
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:1
+Cat:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:-
+
<30,Ph,3=?6,6=?5,9=dl,7:N,{11,13}:O,10://O,7:/!,9:/COOH
+------------------------------------------------------------------------------
@@ -2077,7 +2088,7 @@
+
<-30,!,O,!,P,//S,/O!^160,!,O,!,Ph, at -3,\,SOO,!,N!,!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Lincomycin;MW:406.54;EXA:1
+Cat:antibacterial;EN:Lincomycin;MW:406.54;EXA:-
+
<6,?5,5:N,5:*/_,2:*/!2,
@3,\*,//O,!,NH,!,!~wb,?6,-1:O,-3:/*OH,{-4,-5}:*/OH,-2:/*S!,
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2021-09-05 06:01:03 UTC (rev 60427)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2021-09-05 20:37:35 UTC (rev 60428)
@@ -1,15 +1,15 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.08.01
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.09.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.70
-message "* mcf_exa_soc 2021.08.01";
+input mcf2graph.mf; %%% it must be version 4.71
+message "* mcf_exa_soc 2021.09.05";
message "";
%------------------------------------------------------------------------------
fsize:=(35mm,24mm);
-max_blength:=4.5mm;
+max_blength:=4mm;
+%%%%sw_frame:=Outside;
tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW";
%------------------------------------------------------------------------------
-%%%%sw_fframe:=1;
%%%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
%ext(defaultfont:="uhvr8r"; defaultscale:=.6; label.lrt(inf_EN,(-2bp,1.5bp));)
%sw_output:=Font;
@@ -21,30 +21,14 @@
if f_MP=0: input mcf_exa_soc-mf.aux; % (metafont) make aux file before typeset
else: % mpost -s ahlength=7 mcf_exa_soc.mf
%------------------------------------------------------------------------------
-%%message "counr unit= "&decimal(count_data_unit("mcf_data_base"));
+%%%%%query("Cat=biological","MW<150","s:MW");
+%%%%%query("Cat=biological","MW<150.0","s:EN");
+%%%%%query("MW>=150","MW<=300","s:MW");
+%%%%%query("i:mcf_data_base","o:temp","s:MW","s:EN");
%******************************************************************************
-beginfont("f:mcf_data_base","t:EN","v:Adenine") % select EN=Adenine
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%******************************************************************************
-beginfont("f:mcf_data_base","t:EN","v:Guanine") % select EN=Guanine
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%******************************************************************************
-beginfont("f:mcf_data_base","t:EN","v:Cytosine") % select EN=Cytosine
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%******************************************************************************
-beginfont("f:mcf_data_base","t:EN","v:Thymine") % select EN=Thymine
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%******************************************************************************
-beginfont("f+:mcf_data_base","t:n","v:5") % 'f+'=keep file open
- if check(mc)=0: MC(scantokens(mc)) fi % 'v:5' select No.5
-endfont
-%******************************************************************************
forever:
-%%%%%%%%%% beginfont("f+:mcf_data_base","v:*") % select all
+%%%%%%% beginfont("f+:temp","v:*") % use query output
+%%%%%%% beginfont("f+:mcf_data_base","v:*") % select all
beginfont("f+:mcf_data_base","t:EXA","v:1") % 'f+'=keep file open
if f_EOF=0: if check(mc)=0: MC(scantokens(mc)) fi fi % 'v:1' select EXA=1
endfont %
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 2021-09-05 06:01:03 UTC (rev 60427)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2021-09-05 20:37:35 UTC (rev 60428)
@@ -10,7 +10,7 @@
%--------------------------------
%%%%\pdfpkresolution=1200
%--------------------------------
-%%%\edef\f at ext{pk}%
+%%%%\edef\f at ext{pk}%
\edef\f at ext{mps}%
%--------------------------------
\pagestyle{empty}
@@ -50,9 +50,9 @@
\ifeof\@auxf\CONT at false\else%
\infotovar{\info}%
\begin{picture}(3750,3350)%
- \put(20,3000){\footnotesize\bf \the\f at num:\EN}%
+ \put(20,3000){\footnotesize\bf \EN}%
\put(20,2750){\labelM MW:\mw { / }FM:\fm}%
- \put(20,2530){\labelM MW:\MW(data)}%
+ \put(20,2530){\labelM MW:\MW(data){ / }[\the\f at num]}%
\put( 0,0){%
\makebox(3750,2530){%
\ifx\f at ext\@pk{\font\@font=\jobname\@font\char\f at num}%
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2021-09-05 06:01:03 UTC (rev 60427)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2021-09-05 20:37:35 UTC (rev 60428)
@@ -1,9 +1,9 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.08.01
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.09.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.70
+input mcf2graph.mf; %% it must be version 4.71
% ** use data base file 'mcf_data_base.mcf'
-message "mcf_man_soc 2021.08.01"; message "";
+message "mcf_man_soc 2021.09.05"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
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 2021-09-05 06:01:03 UTC (rev 60427)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2021-09-05 20:37:35 UTC (rev 60428)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2021.08.01
+% Molecular Coding Format manual by Akira Yamaji 2021.09.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage[pdftex]{graphicx}
@@ -1629,9 +1629,67 @@
<30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr
+------------------------------------------------------------------------------
\end{verbatim}
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%------------------------------------------------------------------------------
\noindent%
\newpage
+\subsection{Function query()}
+\index{query()}%
+\paragraph{(Example)}
+\begin{verbatim}
+%--------------------------------------------------------------
+% query()
+%
+% "i:filename" : input file name (default "mcf_data_base.mcf")
+% "o:filename" : output file name (default "temp.mcf")
+% "s:sort-key" : sort by sort-key
+%
+% = , <> , <= , >= , < , >
+%
+% filter 1 : Cat=biological
+% filter 2 : MW>=285
+% filter 3 : MW<=295
+%--------------------------------------------------------------
+query("s:EN",
+%%%%% "i:mcf_data_base.mcf","o:temp.mcf","s:EN",
+ "Cat=biological","MW>=285","MW<=295");
+%--------------------------------------------------------------
+forever:
+ beginfont("f+:temp","v:*") % use file temp.mcf / select all
+ if f_EOF=0: if check(mc)=0: MC(scantokens(mc)) fi fi
+ endfont
+ exitif (f_EOF=1)or(f_close=1);
+endfor
+%---------------------------------------------------------------
+\end{verbatim}
+%---------------------------------------------------------------
+\paragraph{(output)}
+\begin{verbatim}
+Cat:biological;EN:Atoropin;MW:289.375;EXA:1
++
+<30,O,!,//O,!,!,Ph,@$1,\~zb^-60,|,?7`1.1, at 6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv
++------------------------------------------------------------------------------
+Cat:biological;EN:Cianidanol;MW:290.27;EXA:1
++
+<30,Ph,3=?6, at 8,*\,Ph,7:O,{1,5,13,14}:/OH,9:/*OH
++------------------------------------------------------------------------------
+Cat:biological;EN:Lycorine;MW:287.315;EXA:1
++
+<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O,
+ 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH
++------------------------------------------------------------------------------
+Cat:biological;EN:Morphine;MW:285.343;EXA:1
++
+<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!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH
++------------------------------------------------------------------------------
+Cat:biological;EN:Piperine;MW:285.343;EXA:1
++
+<30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N
++------------------------------------------------------------------------------
+\end{verbatim}
+%------------------------------------------------------------------------------
+\noindent%
+\newpage
\subsection{Information aux file output}
\paragraph{(Insert option parameter setting)}
\index{J}%
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 2021-09-05 06:01:03 UTC (rev 60427)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2021-09-05 20:37:35 UTC (rev 60428)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.08.01
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.09.05
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.70
+% ** mcf2graph.mf must be version 4.71
% ** use mcf_data_base.mcf
\documentclass{article}
%------------------------------------------------------------------------------
@@ -355,9 +355,3 @@
\end{verbatim}
%----------------------------------------------------------------------------
\end{document}
-le",(0.5w,0.5h));
-)
-endfont
-\end{verbatim}
-%----------------------------------------------------------------------------
-\end{document}
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2021-09-05 06:01:03 UTC (rev 60427)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2021-09-05 20:37:35 UTC (rev 60428)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.70 Copyright (c) 2013-2021 Akira Yamaji
+% mcf2graph ver 4.71 Copyright (c) 2013-2021 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,
@@ -37,7 +37,7 @@
% Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message "* This is mcf2graph ver 4.70 2021.08.01";
+message "* This is mcf2graph ver 4.71 2021.09.05";
%-------------------------------------------------------------------------------------------------
newinternal cntA,cntB,cntM,minX,minY,maxX,maxY,sftX,sftY,com,par,envT,envB,lenT,lineT,angT,rotT,
crR,nA,nB,nC,nD,nE,nF,nS,nL,nR,nU,nP,xpos,ypos,markA,markB,saveA,saveB,bondL;
@@ -46,7 +46,7 @@
com_group[][],par_group[][],cnt_group[],colorA[],colorB[],sumA[],bondC[],hideH[],lineB[],
sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[],cmm_adr[],mc_indent[];
string save_str[],tbl_atom_str[],strD[],tag[],file_name_output,blank_str,aux_delimiter,atomfont,
- mpfont,s_tag,s_var,cal_FM,cal_MW,cal_MI,
+ default_data_file,default_temp_file,mpfont,s_tag,s_var,cal_FM,cal_MW,cal_MI,
inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
pair save_pair[],posA[],posM[][],msize,mposition,fsize,fmargin,save_mposition,posBs,posBe,dum;
picture mol_stru[],atom_picture,save_picture,temp_picture;
@@ -94,6 +94,8 @@
color color_list[];
for i=1 upto 100: colorA[i]:=colorB[i]:=0; endfor
prologues:=3;
+ default_data_file:="mcf_data_base.mcf";
+ default_temp_file:="temp.mcf";
mpfont:="uhvr8r";
atomfont:=defaultfont:="";
%--default ahangle=45---------------------------------------------------------------------
@@ -253,9 +255,9 @@
def beginfont(text s)=
begingroup
save ',f_beginchar,f_ext,blen,ext,add,ang_br,n_fw,n_bw,at_colon,at_semicol,temps,t_tag,
- mc,info,file_name_input,bond_cnt,warning_cnt,hideH_cnt,bondC;
+ mc,info,file_name_input,bond_cnt,warning_cnt,hideH_cnt,bondC,filter_s;
numeric at_semicol[];
- string info[],mc[],mc,temps,file_name_input,t_tag;
+ string info[],mc[],mc,temps,file_name_input,t_tag,filter_s;
%------------------------------------------------------------------------------------------------
def ext=ext_to_font enddef;
def add=add_to_molecule enddef;
@@ -262,7 +264,7 @@
def '=read_ud enddef;
%------------------------------------------------------------------------------------------------
inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:="-";
- mc:=t_tag:=file_name_input:=cal_MW:=cal_MI:=cal_FM:="";
+ mc:=t_tag:=file_name_input:=cal_MW:=cal_MI:=cal_FM:=filter_s:="";
%------------------------------------------------------------------------------------------------
parts_cnt:=parts_usr_start;
parts_int:=parts_int_start;
@@ -376,8 +378,8 @@
%-------------------------------------------------------------------------------------------------
def pickup_data_unit(expr t,v)=
begingroup
- save data_unit_cnt,f_end,semicol_cnt,cond,n_var;
- f_end:=data_unit_cnt:=semicol_cnt:=cond:=at_semicol[0]:=inf_num:=0;
+ save unit_cnt,f_end,semicol_cnt,cond,n_var;
+ f_end:=unit_cnt:=semicol_cnt:=cond:=at_semicol[0]:=inf_num:=0;
if t="n": n_var:=scantokens(v); fi
forever:
temps:=readfrom file_name_input;
@@ -385,9 +387,9 @@
exitif temps=EOF;
if subc(1,temps)="%":
ef (subc(1,temps)="+")and(subc(2,temps)<>"-"):
- data_unit_cnt:=data_unit_cnt+1;
+ unit_cnt:=unit_cnt+1;
if v="*": cond:=1;
- ef t="n": if data_unit_cnt=n_var: cond:=1; fi
+ ef t="n": if unit_cnt=n_var: cond:=1; fi
else: if v=scantokens("inf_"&t): cond:=1; fi
fi
if cond=1:
@@ -414,10 +416,7 @@
endfor
fi
else:
- semicol_cnt:=0;
- for i=1 upto length(temps):
- if subc(i,temps)=";": semicol_cnt:=semicol_cnt+1; at_semicol[semicol_cnt]:=i; fi
- endfor
+ semicol_cnt:=count_char(";",temps);
inf_num:=semicol_cnt+1;
for i=1 upto inf_num:
if i<=semicol_cnt: info[i]:=substring (at_semicol[i-1],at_semicol[i]-1) of temps;
@@ -446,6 +445,13 @@
fi
n_s
enddef;
+%--------------------------------------------------------------------------------------------------
+vardef count_char(expr c,s)=
+ save nS;
+ nS:=0;
+ for i=1 upto length(s): if subc(i,s)=c: nS:=nS+1; at_semicol[nS]:=i; fi endfor
+ nS
+enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def set_def_MC=
save /,//,/*,*/,**,*/*,~,^,',`,<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_,inside_def_MC;
@@ -454,9 +460,7 @@
| :=(_com,_mark); || := (_com,_moff); ##:=(_com,_len_e);
_:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv;
let = ==op_equ; let : ==op_col; let ^ ==op_hat; let ~ ==op_til; let > ==op_lt; let ` ==op_bq;
-%%%%%%%%% def @$ == @.$ enddef;
- def @$ == jump_atom_abs enddef;
- def { == read_number( enddef; let } == ); def '==read_id enddef;
+ def @$ == jump_atom_abs enddef; def { == read_number( enddef; let } == ); def '==read_id enddef;
def < == rot_angle enddef; def @ == jump_atom enddef; def & == cyc_atom enddef;
def # == chg_length enddef; def $ == abs_adress enddef; def &$ == &.$ enddef;
def / == group_si enddef; def // == group_dm enddef; def */ == group_wf enddef;
@@ -2074,24 +2078,161 @@
fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-vardef count_data_unit(expr f)=
- save temps,file_name,f_mcf,f_error,line_cnt,unit_cnt;
- string temps,file_name;
- line_cnt:=unit_cnt:=f_mcf:=f_error:=0;
- file_name:=f&".mcf";
- forever:
- temps:=readfrom file_name;
- exitif temps=EOF;
- line_cnt:=line_cnt+1;
- if subc(1,temps)="%":
+def query(text s)=
+ begingroup
+ save temps,file_name,f_mcf,f_line,unit_row,unit_cnt,line_s,unit_row_cnt,mc_row,line_cnt,
+ semicol_cnt,inf_num,info_s,filter_n,tag_s,var_s,order,min_s,min_n,par_cnt,key_cnt,var_n,
+ sign_at,sign_n,filter_tag,filter_var,filter_sign,filter_cnt,temp_s,
+ at_semicol,at_colon,at_equal,at_less,at_greater,at_n;
+ string line_s[][],sort_s[],par_list[],sort_all[],key_s[],filter_s[],filter_tag[],filter_var[],
+ temps,file_name_input,info_s,tag_s,var_s,temp_s,min_s;
+ numeric unit_row_cnt[],at_semicol[],order[],order_tbl[],filter_sign[];
+ unit_row:=f_mcf:=mc_row:=line_cnt:=inf_num:=par_cnt:=key_cnt:=filter_cnt:=at_semicol[0]:=0;
+ unit_cnt:=1;
+ for list=s: par_cnt:=par_cnt+1; par_list[par_cnt]:=list; endfor
+ %------------------------------------------------------------------------------------------------
+ file_name_input:=default_data_file;
+ file_name_output:=default_temp_file;
+ %------------------------------------------------------------------------------------------------
+ for j=1 upto par_cnt:
+ at_colon:=scan_char(":",par_list[j],0,1);
+ at_equal:=scan_char("=",par_list[j],0,1);
+ at_less:=scan_char("<",par_list[j],0,1);
+ at_greater:=scan_char(">",par_list[j],0,1);
+ %---------------------------------------------------------------------------------------------
+ if at_colon>=2: sign_at:=at_colon; sign_n:=0; at_n:=1;
+ ef at_equal>=2: if (at_equal-1)=at_less: sign_at:=at_equal; sign_n:=5; at_n:=2;
+ ef (at_equal-1)=at_greater: sign_at:=at_equal; sign_n:=6; at_n:=2;
+ else: sign_at:=at_equal; sign_n:=1; at_n:=1; fi
+ ef at_greater>=2: if (at_greater-1)=at_less: sign_at:=at_greater; sign_n:=2; at_n:=2;
+ else: sign_at:=at_greater; sign_n:=4; at_n:=1; fi
+ ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1;
+ fi
+ tag_s:=substring (0,sign_at-at_n) of par_list[j];
+ var_s:=substring (sign_at,length(par_list[j])) of par_list[j];
+ %---------------------------------------------------------------------------------------------
+ if sign_n=0:
+ if tag_s="i": file_name_input:=var_s;
+ ef tag_s="o": file_name_output:=var_s;
+ ef tag_s="s": key_cnt:=key_cnt+1; key_s[key_cnt]:=var_s;
+ fi
+ %---------------------------------------------------------------------------------------------
else:
- if (subc(1,temps)="+")and(subc(2,temps)<>"-"): if f_mcf=1: f_error:=1; fi f_mcf:=1; fi
- if (subc(1,temps)="+")and(subc(2,temps)="-"):
- if f_mcf=0: f_error:=1; else: f_mcf:=0; unit_cnt:=unit_cnt+1; fi
+ filter_cnt:=filter_cnt+1;
+ filter_tag[filter_cnt]:=tag_s;
+ filter_sign[filter_cnt]:=sign_n;
+ if (sign_n>=3)and(is_num(var_s)=1): filter_var[filter_cnt]:=fix_n(var_s);
+ else: filter_var[filter_cnt]:=var_s;
fi
- exitif f_error=1;
fi
endfor
- if f_error=1: -line_cnt else: unit_cnt fi
+ %------------------------------------------------------------------------------------------------
+ forever:
+ temps:=readfrom file_name_input; exitif temps=EOF;
+ if subc(1,temps)<>"%":
+ line_cnt:=line_cnt+1; unit_row:=unit_row+1;
+ line_s[unit_cnt][unit_row]:=temps;
+ if (subc(1,temps)="+")and(subc(2,temps)<>"-"): f_mcf:=1; mc_row:=1;
+ ef (subc(1,temps)="+")and(subc(2,temps)="-"):
+ unit_row_cnt[unit_cnt]:=unit_row;
+ f_mcf:=unit_row:=0;
+ if filter_n=1: unit_cnt:=unit_cnt+1; fi
+ ef (subc(1,temps)<>"+")and(subc(1,temps)<>"%"):
+ if f_mcf=1: mc_row:=mc_row+1;
+ else:
+ semicol_cnt:=count_char(";",temps);
+ inf_num:=semicol_cnt+1;
+ filter_n:=1;
+ %---------------------------------------------------------------------------------------
+ for i=1 upto inf_num:
+ if i<=semicol_cnt: info_s:=substring (at_semicol[i-1],at_semicol[i]-1) of temps;
+ else: info_s:=substring (at_semicol[semicol_cnt],length(temps)) of temps;
+ fi
+ at_colon:=scan_char(":",info_s,0,1);
+ tag_s:=substring (0,at_colon-1) of info_s;
+ var_s:=substring (at_colon,length(info_s)) of info_s;
+ %-------------------------------------------------------------------------------------
+ for j=1 upto key_cnt:
+ if key_s[j]=tag_s:
+ if is_num(var_s)=1: sort_s[j]:=fix_n(var_s); else: sort_s[j]:=var_s; fi
+ fi
+ endfor
+ %-------------------------------------------------------------------------------------
+ for j=1 upto filter_cnt:
+ if filter_tag[j]=tag_s:
+ if (filter_sign[j]>=3)and(is_num(var_s)=1): temp_s:=fix_n(var_s);
+ else: temp_s:=var_s;
+ fi
+ if filter_sign[j]=1: if not(temp_s= filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=2: if not(temp_s<>filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=3: if not(temp_s< filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=4: if not(temp_s> filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=5: if not(temp_s<=filter_var[j]): filter_n:=0; fi
+ ef filter_sign[j]=6: if not(temp_s>=filter_var[j]): filter_n:=0; fi
+ fi
+ fi
+ endfor
+ endfor
+ %-------------------------------------------------------------------------------------
+ sort_all[unit_cnt]:="";
+ for j=1 upto key_cnt:
+ if j=key_cnt: sort_all[unit_cnt]:=sort_all[unit_cnt]&sort_s[j];
+ else: sort_all[unit_cnt]:=fix_s(15,sort_s[1]);
+ fi
+ endfor
+ %-------------------------------------------------------------------------------------
+ fi
+ fi
+ fi
+ endfor
+ %=============================================================================================
+ unit_cnt:=unit_cnt-1;
+ %---------------------------------------------------------------------------------------------
+ if key_cnt>=1:
+ for i=1 upto unit_cnt: order[i]:=0; endfor
+ for i=1 upto unit_cnt: min_s:="~";
+ for j=1 upto unit_cnt:
+ if order[j]=0: if sort_all[j]<min_s: min_s:=sort_all[j]; min_n:=j; fi fi
+ endfor
+ order[min_n]:=i; order_tbl[i]:=min_n;
+ endfor
+ for i=1 upto unit_cnt:
+ for j=1 upto unit_row_cnt[order_tbl[i]]: printf line_s[order_tbl[i]][j]; endfor
+ endfor
+ else:
+ for i=1 upto unit_cnt: for j=1 upto unit_row_cnt[i]: printf line_s[i][j]; endfor endfor
+ fi
+ closefrom file_name_input; closefrom file_name_output;
+ endgroup;
enddef;
+%=============================================================================================
+vardef fix_s(expr n,s)=
+ save temp_s;
+ string temp_s;
+ if length(s)<n: temp_s:=s&substring(0,n-length(s)) of blank_str;
+ ef length(s)>n: temp_s:=substring(0,n) of s;
+ fi
+ temp_s
+enddef;
+%---------------------------------------------------------------------------------------------
+vardef fix_n(expr s)=
+ save temp_s,at_dot;
+ string temp_s;
+ temp_s:=s;
+ at_dot:=scan_char(".",temp_s,0,1);
+ if at_dot=0: temp_s:=fsr(4)(temp_s); ef at_dot=1: temp_s:=" 0"&temp_s;
+ ef at_dot=2: temp_s:=" "&temp_s; ef at_dot=3: temp_s:=" "&temp_s;
+ ef at_dot=4: temp_s:=" "&temp_s;
+ fi
+ temp_s
+enddef;
+%---------------------------------------------------------------------------------------------
+vardef is_num(expr s)=
+ save numeric_n;
+ numeric_n:=1;
+ for i=1 upto length(s):
+ if ((subc(i,s)>="0")and(subc(i,s)<="9"))or(subc(i,s)="."): else: numeric_n:=0; fi
+ endfor
+ numeric_n
+enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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