texlive[44168] Master/texmf-dist: mcf2graph (3may17)
commits+karl at tug.org
commits+karl at tug.org
Wed May 3 23:17:48 CEST 2017
Revision: 44168
http://tug.org/svn/texlive?view=revision&revision=44168
Author: karl
Date: 2017-05-03 23:17:47 +0200 (Wed, 03 May 2017)
Log Message:
-----------
mcf2graph (3may17)
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_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 2017-05-03 17:42:44 UTC (rev 44167)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2017-05-03 21:17:47 UTC (rev 44168)
@@ -1,6 +1,12 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2017-03-26
+ Changelog of mcf2graph software package by Akira Yamaji 2017-05-03
*******************************************************************************
+[ver. 4.21 / 2017-05-03]
+ -change brock making commands
+ '{','}' => '|<','>|'
+ -improve report output
+ -update MCF syntax manual
+
[ver. 4.20 / 2017-03-26]
-change length expression
length# => length
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2017-05-03 17:42:44 UTC (rev 44167)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2017-05-03 21:17:47 UTC (rev 44168)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.20 2017-03-26
+ version : 4.21 2017-05-03
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -37,7 +37,7 @@
( 4) >mpost -s ahangle=3 FILENAME => output MDL Molfile(V2000)
( 5) >mpost -s ahlength=1 FILENAME => output first definition only (for test)
( 6) >mpost -s ahlength=2 FILENAME => output report
- ( 7) >mpost -s ahlength=3 FILENAME => use metapost 'label','drawarrow'
+ ( 7) >mpost -s ahlength=3 FILENAME => use plain.mp 'label','drawarrow'
4. License
Permission is hereby granted, free of charge, to any person obtaining a copy
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2017-05-03 17:42:44 UTC (rev 44167)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2017-05-03 21:17:47 UTC (rev 44168)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2017.03.26
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2017.05.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.20 or later
+input mcf2graph.mf; %%% it must be version 4.21 or later
%-------------------------------------------------------------------------
font_wd:=33mm;
font_ht:=24mm;
@@ -177,9 +177,9 @@
beginfont("EN:Rifampicin","MW:822.94")
MCf(<30,Ph,6:/_^30,5:/OH,|,-6=?5,1:O,3://O,2:/*_^60,
|,-8=?6,$(2,4)dl,@(1,4)/OH,
- {,``1,-2\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60,
+ |<,``1,-2\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60,
*/_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60,
- 60,/*_^30,-53,66,-53~dl,66`1.2,O,},,
+ 60,/*_^30,-53,66,-53~dl,66`1.2,O,>|,,
-4:/*O!,-6*,-30,O,!,//O,!,#11\,!!,N,!,|,?6,@(1,4)N,4:/_)
endfont
%***************************************************************************
@@ -211,9 +211,9 @@
endfont
%***************************************************************************
beginfont("EN:Chlorophyll a","MW:893.509")
-MCf(<54,{,``1,?5,$(2,5)dl,4:N,3\,54~dl,|,?5,$(2,4)dl,5:N,
+MCf(<54,|<,``1,?5,$(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,,},
+ -1*,24,/*COO!^15,72,//O,,>|,
@(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)/_)
@@ -237,8 +237,8 @@
endfont
%**************************************************************************
beginfont("EN:Tetrodotoxine","MW:319.27")
- MCf({,``1,<60,-90,60,-30`1.15,150,60,,#3*,-135,60,-30`1.15,150,,
- #10\,O,60`1.33,60,~si_,#8*,-15~si_,O,,},#9*,45,-60,OH,1^120://NH,
+ MCf(|<,``1,<60,-90,60,-30`1.15,150,60,,#3*,-135,60,-30`1.15,150,,
+ #10\,O,60`1.33,60,~si_,#8*,-15~si_,O,,>|,#9*,45,-60,OH,1^120://NH,
@(5~zf^-15,7,9^-75,12,13~zf)/OH,@(2,6^180)NH)
endfont
%***************************************************************************
@@ -344,7 +344,7 @@
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,
+MCf(<30,|<,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,&1,
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!,
@@ -352,7 +352,7 @@
endfont;
%**************************************************************************
beginfont("EN:Paclitaxel","MW:853.918")
- MCf(?6,5=d,3*,{,``1,36,45,45,45,45,},,-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O,
+ MCf(?6,5=d,3*,|<,``1,36,45,45,45,45,>|,,-4=?6,-4=?4,||,-1=wb,-3=wf,-1:O,
@(4^35,4^-35,6)/_,@(3^-60,15)*/OH,8:/*H^-60,9:*/_^60,10://O,
#1\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
#7\*,O,-45,//O,60,Ph,#11*\,O,-60,//O,60,#12\*^-15,O,60,//O,-60)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2017-05-03 17:42:44 UTC (rev 44167)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2017-05-03 21:17:47 UTC (rev 44168)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2017.03.26
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2017.05.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.20 or later
+input mcf2graph.mf; %% it must be version 4.21 or later
%------------------------------------------------------------------------
sw_auxout:=0;
sw_mol_frame:=0;
@@ -481,7 +481,7 @@
font_ht:=8mm;
sw_clip:=1;
sw_numberB:=1;
- MCf(<30,!2,{,``1.2,!2,},!2)
+ MCf(<30,!2,|<,``1.2,!2,>|,!2)
endfont
%***********************************************************************
beginfont("EN:Chain start multi characters")
@@ -1035,7 +1035,7 @@
endfont
%***************************************************************************
beginfont("EN:Paclitaxel","CAS:33069-62-4","FM:C47H51NO14","MW:853.91")
- MCf(?6,5=d,3*,{,``1,36,45,45,45,45,},
+ MCf(?6,5=d,3*,|<,``1,36,45,45,45,45,>|,
,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||,
@(4^35,4^-35,6)/_,@(3^-60,15)*/OH,8:/*H^-60,9:*/_^60,10://O,
1\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
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 2017-05-03 17:42:44 UTC (rev 44167)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2017-05-03 21:17:47 UTC (rev 44168)
@@ -530,7 +530,7 @@
inset hetero atom and substituent
simultaneously
- <30,!2,NH,!,SO,!,SOO,!3
+ <30,!2,NH,!,SO,!,SOO,!
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -548,10 +548,10 @@
%-----------------------------------------------------------------------------
\subsubsection{Make block}
\begin{verbatim}
- { : start brock
- } : end brock
+ |< : start brock
+ >| : end brock
- <30,!2,{,``1.2,!2,},!2
+ <30,!2,|<,``1.2,!2,>|,!2
\end{verbatim}
\MCFstructure
%-----------------------------------------------------------------------------
@@ -1120,12 +1120,12 @@
\begin{verbatim}
label:
sw_label=0: emulation mode
- sw_label=1: metapost mode
+ sw_label=1: plain.mp mode
**default sw_label=0
drawarrow & drawdblarrow:
sw_arrow=0: emulation mode
- sw_arrow=1: metapost mode
+ sw_arrow=1: plain.mp mode
**default sw_arrow=0
\end{verbatim}
%-----------------------------------------------------------------------------
@@ -1276,7 +1276,7 @@
%-----------------------------------------------------------------------------
\subsection{Paclitaxel}
\begin{verbatim}
- ?6,5=d,3*,{,``1,36,45,45,45,45,},,
+ ?6,5=d,3*,|<,``1,36,45,45,45,45,>|,,
-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||,
@(4^35,4^-35,6)/_,@(3^-60,15)*/OH,
8:/*H^-60,9:*/_^60,10://O,
@@ -1425,55 +1425,52 @@
\end{verbatim}
\paragraph{(Output)}
\begin{verbatim}
-%------------------------------------------------------------------
-% Molecular name = Caffeine
-% Warnings = 0 / Expanded command = 80
-% Width * Height = 54.31772 * 50.43338
-% Shift width * height = -12.59462 * -17.49146
-% Bond length = 12.75589 Atom size = 5.38914
-% Atom count= 14 Bond count= 15 Ring count= 2 Hide H count= 10
-%------------------------------------------------------------------
-%< NO. >( x axis , y axis )< atom >< bond >< hide_H >
-% A1 ( 0 , 0 ) C 4
-% A2 ( 0.866 , -0.5 ) N 3
-% A3 ( 1.732 , 0 ) C 4
-% A4 ( 1.732 , 1 ) C 4
-% A5 ( 0.866 , 1.5 ) C 4
-% A6 ( 0 , 1 ) N 3
-% A7 ( 2.683 , -0.309 ) N 3
-% A8 ( 3.271 , 0.5 ) C 3 1
-% A9 ( 2.683 , 1.309 ) N 3
-% A10 ( 0.866 , -1.371 ) C 1 3
-% A11 ( -0.776 , 1.448 ) C 1 3
-% A12 ( -0.776 , -0.448 ) O 2
-% A13 ( 0.866 , 2.371 ) O 2
-% A14 ( 2.955 , 2.147 ) C 1 3
-%------------------------------------------------------------------
-%< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>
-% B1 1 -> 2 ( 1) 330 ( -30) 1 ( 12.76)
-% B2 2 -> 3 ( 1) 30 ( 30) 1 ( 12.76)
-% B3 3 -> 4 ( 2) 90 ( 90) 1 ( 12.76)
-% B4 4 -> 5 ( 1) 150 ( 150) 1 ( 12.76)
-% B5 5 -> 6 ( 1) 210 ( -150) 1 ( 12.76)
-% B6 6 -> 1 ( 1) 270 ( -90) 1 ( 12.76)
-% B7 3 -> 7 ( 1) 342 ( -18) 1 ( 12.76)
-% B8 7 -> 8 ( 2) 54 ( 54) 1 ( 12.76)
-% B9 8 -> 9 ( 1) 126 ( 126) 1 ( 12.76)
-% B10 9 -> 4 ( 1) 198 ( -162) 0.66 ( 8.42)
-% B11 2 -> 10 ( 1) 270 ( -90) 0.66 ( 8.42)
-% B12 6 -> 11 ( 1) 150 ( 150) 0.66 ( 8.42)
-% B13 1 -> 12 ( 2) 210 ( -150) 0.66 ( 8.42)
-% B14 5 -> 13 ( 2) 90 ( 90) 0.66 ( 8.42)
-% B15 9 -> 14 ( 1) 72 ( 72) 0.66 ( 8.42)
-%------------------------------------------------------------------
-% C ( 12.0107) * 8 = 96.08557
-% H ( 1.00793) * 10 = 10.07935
-% N ( 14.0067) * 4 = 56.0268
-% O ( 15.9994) * 2 = 31.99881
-% Monoisotopic mass: 194.08038
-% Weight Calc: 194.1905 / Input: 194.194 / weight gap= -0.00348
-% Fomula Calc: C8H10N4O2 / Input:
-%==================================================================
+------------------------------------------------------------------
+ Molecular name = Nicotine
+ Warnings = 0 / Expanded command = 40
+ Width * Height = 49.57332 * 41.37605
+ Shift width * height = 0 * -9.07253
+ Bond length = 12.75589 Atom size = 5.38914
+ Atom count= 12 Bond count= 13 Ring count= 2 Hide H count= 14
+------------------------------------------------------------------
+< NO. >( x axis , y axis )< atom >< bond >< hide_H >
+ A1 ( 0 , 0 ) C 3 1
+ A2 ( 0.866 , -0.5 ) N 3
+ A3 ( 1.732 , 0 ) C 3 1
+ A4 ( 1.732 , 1 ) C 4
+ A5 ( 0.866 , 1.5 ) C 3 1
+ A6 ( 0 , 1 ) C 3 1
+ A7 ( 2.304 , 1.33 ) C 3 1
+ A8 ( 3.217 , 0.923 ) N 3
+ A9 ( 3.886 , 1.666 ) C 2 2
+ A10 ( 3.386 , 2.532 ) C 2 2
+ A11 ( 2.408 , 2.325 ) C 2 2
+ A12 ( 3.399 , 0.067 ) C 1 3
+------------------------------------------------------------------
+< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>
+ B1 1 -> 2 ( 2) 330 ( -30) 1 ( 12.76)
+ B2 2 -> 3 ( 1) 30 ( 30) 1 ( 12.76)
+ B3 3 -> 4 ( 2) 90 ( 90) 1 ( 12.76)
+ B4 4 -> 5 ( 1) 150 ( 150) 1 ( 12.76)
+ B5 5 -> 6 ( 2) 210 ( -150) 1 ( 12.76)
+ B6 6 -> 1 ( 1) 270 ( -90) 1 ( 12.76)
+ B7 4 -> 7 ( 1) 30 ( 30) 0.66 ( 8.42)
+ B8 7 -> 8 ( 1) 336 ( -24) 1 ( 12.76)
+ B9 8 -> 9 ( 1) 48 ( 48) 1 ( 12.76)
+ B10 9 -> 10 ( 1) 120 ( 120) 1 ( 12.76)
+ B11 10 -> 11 ( 1) 192 ( -168) 1 ( 12.76)
+ B12 11 -> 7 ( 1) 264 ( -96) 1 ( 12.76)
+ B13 8 -> 12 ( 1) 282 ( -78) 0.66 ( 8.42)
+------------------------------------------------------------------
+<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]
+ C ( 12.0107)[ 12] * 10 = 120.10696[ 120]
+ H ( 1.00793)[ 1.00783] * 14 = 14.11108[ 14.10959]
+ N ( 14.0067)[ 14.00307] * 2 = 28.0134[ 28.00613]
+ Molecular Weight [Mono Isotopic] = 162.2314[ 162.11572]
+------------------------------------------------------------------
+ Weight Calc: 162.2314 / Input: 162.23 / weight gap= 0.00145
+ Fomula Calc: C10H14N2 / Input:
+==================================================================
\end{verbatim}%
\newpage
%------------------------------------------------------------------------
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 2017-05-03 17:42:44 UTC (rev 44167)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2017-05-03 21:17:47 UTC (rev 44168)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2017.03.26
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2017.05.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.20 or later
+%%% mcf2graph.mf it must be version 4.21 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -96,9 +96,9 @@
font_wd:=90mm; font_ht:=45mm;
beginfont("NO:1","EN:Chlorophyll a","MW:893.49")
MCf(<54,
- {,``1,?5,$(2,5)d,4:N,3\,54~dl,|,?5,$(2,4)d,5:N,
+ |<,``1,?5,$(2,5)d,4:N,3\,54~dl,|,?5,$(2,4)d,5:N,
-2\,54~dl,|,?5,2=d,5:N,-2\~dl,54,|,?5,5=d,5:N,-2\~dl,,
- -1*,24,/*COO!^15,72,//O,,},
+ -1*,24,/*COO!^15,72,//O,,>|,
4\`1.45,Mg,&17,-1*,&11~vb,-1*,&23~vb,
@(2,9,15,20~zf)/_,8:/!,14\,!!,
21*,-6~wf,!2,//O,!,O,!2,!!,|,!13,@(1,5,9,13)/_,
@@ -150,7 +150,7 @@
font_wd:=55mm; font_ht:=55mm;
beginfont("NO:5","EN:Erythromycin","MW:733.93");
MCf(<30,
- {,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,},&1,
+ |<,``1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,>|,&1,
14:O,13:/*Et,@(1,9)//O,@(2,10)*/_,@(4,6^-35,8,12^35)/*_,
@(6^35,11,12^-35)*/OH,
#3\*,O,30,|,?6`.7,2:O,@(3,5^35)/_,4:/OH,5^-35:/O!,
@@ -165,10 +165,10 @@
font_wd:=90mm; font_ht:=55mm;
beginfont("NO:6","EN:Vancomycin","MW:1449.25");
MCf(<30,
- {,``1,!12,$(1,3,12)zf,7=wf,/H^-60,60,*/OH,60,
+ |<,``1,!12,$(1,3,12)zf,7=wf,/H^-60,60,*/OH,60,
Ph,-4:/Cl,-3\,O,!,Ph,-4\,O,!,Ph,-1^15:/Cl,-3\,/*OH,*/H^-60,,
#7*,,#1\^120,//O,60,NH,60,/*H,*/COOH^180,-60,
- Ph,@(-2,-4)/OH,-1\,Ph,-5:/OH,-2*,,},
+ Ph,@(-2,-4)/OH,-1\,Ph,-5:/OH,-2*,,>|,
@(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,
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2017-05-03 17:42:44 UTC (rev 44167)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2017-05-03 21:17:47 UTC (rev 44168)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.20 Copyright (c) 2013-2017 Akira Yamaji
+% mcf2graph ver 4.21 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,
@@ -28,10 +28,10 @@
% Set outputformat to MDL Molfile : mpost -s ahangle=3 FILENAME
% Set make first font only : mpost -s ahlength=1 FILENAME
% Set output report : mpost -s ahlength=2 FILENAME
-% Set to use metapost label,arrow : mpost -s ahlength=3 FILENAME
+% Set to use plain.mp label,arrow : mpost -s ahlength=3 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message " This is mcf2graph ver 4.2 2017.3";
+message " This is mcf2graph ver 4.2 2017.5";
%-------------------------------------------------------------------------------------------------
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[],
@@ -186,8 +186,8 @@
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def set_def_MC=
- save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,{,},<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,|,||,_,
- d,w,z,inside_def_MC;
+ save /,*,//,/*,*/,**,~,~~,^,^^,`,'`,<,>,>>,:>,&,&#,:,=,\,\\,*\,\*,@,$,#,
+ |,||,|<,>|,|:,:|,_,d,w,z,inside_def_MC;
inside_def_MC:=1; d:=db; w:=wf; z:=zf;
vardef $(text a)tertiary b == $$(a)(b) enddef; tertiarydef a=b == $$(a)(b) enddef;
vardef @(text a)tertiary b == @@(a)(b) enddef; tertiarydef a:b == @@(a)(b) enddef;
@@ -201,9 +201,9 @@
tertiarydef a~b == ~~b,a enddef; tertiarydef a>b == :>b,a enddef;
def * == (0,1) enddef; def \ == *,0 enddef; def \\ == *,0~dm enddef;
def *\ == *,0~wf enddef; def \* == *,0~zf enddef;
- def { == (_push,1) enddef; def } == (_pop,1) enddef;
- def {{ == (_push,0) enddef; def }} == (_pop,0) enddef;
- def | == {,} enddef; def || == (_stack_reset,0) enddef;
+ def |< == (_push,1) enddef; def >| == (_pop,1) enddef;
+ def | == |<,>| enddef; def || == (_stack_reset,0) enddef;
+ def |: == (_push,0) enddef; def :| == (_pop,0) enddef;
def _ == Me enddef;
def /secondary n == (_postA,n) enddef; def //secondary n == (_postB,n) enddef;
def */secondary n == (_postC,n) enddef; def /*secondary n == (_postD,n) enddef;
@@ -876,12 +876,12 @@
lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
def ring expr n= <((-180 DIV n)-90),(_chg_len,0),
for i==2 upto n:: ,(360 DIV n) endfor,(_cyc_sB,1-n) enddef;
-for i=3 upto 20: ?[i]:='({{,ring i,}}); endfor
+for i=3 upto 20: ?[i]:='(|:,ring i,:|); endfor
Ph:=Ph1:='(?6,(_dl,-2),(_dl,-4),(_dl,-6));
Ph2:='(?6,(_dl,-1),(_dl,-3),(_dl,-5));
!:=!1:='((_mk_bond,_arg_ang));
for i=2 upto 20:
- ![i]:='({{,(_get_len,0),! for j==2 upto i::,! endfor,}});
+ ![i]:='(|:,(_get_len,0),! for j==2 upto i::,! endfor,:|);
endfor
!!:='(!,(_mb,db));
!!!:='(!,(_mb,tm));
@@ -1203,50 +1203,66 @@
enddef;
%--------------------------------------------------------------------------------------------------
def proc_report_out=
- message "%------------------------------------------------------------------";
- message "% Molecular name = "& inf_EN;
- message "% Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
- message "% Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht);
- message "% Shift width * height = "& fdr(10)(minX)&" * "&fdr(10)(minY);
- message "% Bond length = "&fdr(3)(bond_len)&" Atom size = "&fdr(3)(atom_wd);
- message "% Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
+ message "------------------------------------------------------------------";
+ message " Molecular name = "& inf_EN;
+ message " Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
+ message " Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht);
+ message " Shift width * height = "& fdr(10)(minX)&" * "&fdr(10)(minY);
+ message " Bond length = "&fdr(3)(bond_len)&" Atom size = "&fdr(3)(atom_wd);
+ message " Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
" Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(cnt_hide_H);
- message "%------------------------------------------------------------------";
- message "%< NO. >( x axis , y axis )< atom >< bond >< hide_H >";
+ message "------------------------------------------------------------------";
+ message "< NO. >( x axis , y axis )< atom >< bond >< hide_H >";
for i=1 upto cntA:
- message "% A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/bond_len))&" , "&
+ message " A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/bond_len))&" , "&
fdr(10)(round_auto(ypart(posA[i])/bond_len))&" ) "&fixed_l(8)(strD[numS[i]])&
" "&fdr(3)(Bcnt[i]) if hideH[i]>0: &fdr(8)(hideH[i]) fi;
endfor
- message "%------------------------------------------------------------------";
- message "%< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>";
+ message "------------------------------------------------------------------";
+ message "< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>";
for i=1 upto cntB:
nC:=lenB[i]; if nC=_size_a: nC:=ratio_atom_bond; elseif nC<0: nC:=-nC; fi
if lineB[i]<>0:
nB:=angB[i]; if nB>180: nB:=nB-360; fi
- message "% B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
+ message " B"&fdl(4)(i)&fdr(3)(sB[i])&" -> "&fdr(3)(eB[i])&
" ("&fdr(3)(bondC[i]-si+1)&")"&fdr(9)(round_auto(angB[i]))&
" ("&fdr(6)(round_auto(nB))&")"&fdr(8)(nC)&" ("&fdr(8)(round_auto(nC*bond_len))&")";
fi
endfor
- message "%------------------------------------------------------------------";
- 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";
+ message "------------------------------------------------------------------";
+ message "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]";
+ 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];
- message "% "&fixed_l(4)(stripP(tbl_atom_str[i]))&"("&fdr(9)(tbl_atom_wt[i])&
- ") * "&fdr(6)(sumA[i])&" = "
- if nA<40: &fdr(12)(tbl_atom_wt[i]*sumA[i]); else: &fdr(12)(nA)&" * 100"; fi
+ nB:=tbl_atom_mi[i]/100*sumA[i];
+ message " "&
+ fixed_l(5)(stripP(tbl_atom_str[i]))&
+ "("&fdr(9)(tbl_atom_wt[i])&")"&
+ "["&fdr(9)(tbl_atom_mi[i])&"]"&
+ " * "&fdr(4)(sumA[i])&" = "
+ if nA<40:
+ &fdr(12)(tbl_atom_wt[i]*sumA[i])
+ &"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]";
+ else:
+ &fdr(12)(nA)&" * 100"&"["&fdr(12)(nA)&" * 100"&"]";
+ fi
fi
endfor
- message "% Monoisotopic mass: "&cal_MI_str;
- message "% Weight Calc: " &cal_MW_str &" / Input: "
+ message " Molecular Weight [Mono Isotopic] = "&
+ fixed_r(12)(cal_MW_str)&"["&fixed_r(12)(cal_MI_str)&"]";
+ message "------------------------------------------------------------------";
+ message " Weight Calc: " &cal_MW_str &" / Input: "
if inf_MW<>"": &inf_MW &" / weight gap= " &decimal(MW_num-scantokens(inf_MW)) fi;
- message "% Fomula Calc: "&cal_FM&" / Input: "
+ message " Fomula Calc: "&cal_FM&" / Input: "
if inf_FM<>"": &inf_FM&" / "& if inf_FM=cal_FM: "MACTCH" else: "NOT MACTCH" fi fi;
- message "%==================================================================";
+ message "==================================================================";
enddef;
%==================================================================================================
def proc_MOLfile_out=
@@ -1267,4 +1283,3 @@
%-------------------------------------------------------------------------------------------------
vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%
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