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authorKarl Berry <karl@freefriends.org>2019-02-11 22:05:08 +0000
committerKarl Berry <karl@freefriends.org>2019-02-11 22:05:08 +0000
commite986230f2f319dbec2a2ada32b09ab8f16a71356 (patch)
tree8d39b257b67e68487105ff9531ab245d5da054df /Master/texmf-dist
parent7cfff294bffe3ca9370153cb8f9417d37cfa3a19 (diff)
mcf2graph (11feb19)
git-svn-id: svn://tug.org/texlive/trunk@50003 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master/texmf-dist')
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG7
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/README2
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf62
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdfbin280979 -> 280288 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex10
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.mps819
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf23
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdfbin570968 -> 562299 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex25
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdfbin179420 -> 178790 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex6
-rw-r--r--Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf815
12 files changed, 994 insertions, 775 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
index 83ac09327b8..5c6e22e7968 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
@@ -1,6 +1,11 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2019-01-03
+ Changelog of mcf2graph software package by Akira Yamaji 2019-02-11
*******************************************************************************
+[ver. 4.36 / 2019-02-11]
+ -fix bug in draw atom,draw bond
+ -delete size parameter atomfontsize
+ -update MCF manual
+
[ver. 4.35 / 2019-01-03]
-fix bug in numbering bond
-update MCF manual
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README
index 80b998f129f..b9ff96a713f 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/README
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/README
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.35 2019-01-03
+ version : 4.36 2019-02-11
E-mail : mcf2graph@gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
index c2ca372e6f8..011668ba3da 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2019.01.03
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2019.02.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.35 or later
+input mcf2graph.mf; %%% it must be version 4.36 or later
%-------------------------------------------------------------------------
font_wd:=33mm;
font_ht:=24mm;
@@ -9,8 +9,9 @@ max_bond_length:=4.5mm;
%-------------------------------------------------------------------------
sw_select:=1;
%%%sw_aux_out:=1;
-sw_font_frame:=0;
-sw_atom_frame:=0;
+%%%%sw_font_frame:=1;
+%%%%sw_atom_frame:=1;
+%%%%sw_mol_frame:=1;
%%%% sw_expand:=1;
var3:="cal_FM"; tag3:="cFM";
var4:="cal_MW"; tag4:="cMW";
@@ -28,7 +29,7 @@ var4:="cal_MW"; tag4:="cMW";
%%%% sw_mol_out:=1;
%%%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png";
%***************************************************************************
-beginfont("EN:Acetamiprid","MW:222.676")
+beginfont("EN:Acetamiprid","MW:222.676","FM:C10H11ClN4")
MCf(<30,Ph,2:N,1:/Cl,4:\,!,N,/_,!,/_,!!,N,!,CN)
endfont
%***************************************************************************
@@ -391,3 +392,54 @@ beginfont("EN:Atoropin","MW:289.375")
endfont
%***************************************************************************
bye
+ye
+************************************
+beginfont("EN:Atoropin","MW:289.375")
+ MCf(<-30,O,!,//O,!,!,Ph,
+ $1:\~zb^-120,|,?7`1.1,6:*\^190`1.25,N,/_,3~wb:#,$3:/!OH~wv)
+endfont
+%***************************************************************************
+bye
+ye
+
+
+ye
+ye
+************************************
+beginfont("EN:Atoropin","MW:289.375")
+ MCf(<-30,O,!,//O,!,!,Ph,
+ $1:\~zb^-120,|,?7`1.1,6:*\^190`1.25,N,/_,3~wb:#,$3:/!OH~wv)
+endfont
+%***************************************************************************
+bye
+ye
+
+
+e
+
+
+*************************************************************
+bye
+ye
+
+
+ye
+ye
+************************************
+beginfont("EN:Atoropin","MW:289.375")
+ MCf(<-30,O,!,//O,!,!,Ph,
+ $1:\~zb^-120,|,?7`1.1,6:*\^190`1.25,N,/_,3~wb:#,$3:/!OH~wv)
+endfont
+%***************************************************************************
+bye
+ye
+
+
+e
+
+
+
+
+
+
+
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
index d47baef2a55..3e0a313467f 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
index 19d1ba9929e..f9c464242f4 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2019.01.03
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2019.02.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
@@ -49,8 +49,6 @@
\put(20,\@tempcnta){\tiny\tt MW:\MOLmw(data)}%
\put( 0,0){\makebox(\@tempcntb,\@tempcnta){\@stru{\MOLfile}[\MOLchar]}}%
\end{picture}%
- \advance\fontnum\@ne\relax\advance\tnum\@ne\relax%
- \ifnum\tnum=5 \\ \tnum=0\relax \fi%
}
%-------------------------------------------------------------------------------
% modified latex2e kernel program control (@for delimiter ','=>';')
@@ -62,7 +60,11 @@
\def\inputINFOS#1{\openin\@auxf=#1\CONT@true%
\loop
\read\@auxf to \@info%
-\ifeof\@auxf\CONT@false\else\@sfor\@info{\mol@sel\@list}\put@char\fi%
+\ifeof\@auxf\CONT@false\else\@sfor\@info{\mol@sel\@list}%
+ \put@char%
+ \advance\fontnum\@ne\relax\advance\tnum\@ne\relax%
+ \ifnum\tnum=5 \\ \tnum=0\relax \fi%
+\fi%
\ifCONT@ \repeat
\closein\@auxf}%
%-------------------------------------------------------------------------------
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.mps b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.mps
index 98745d8ccad..2f03752d441 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.mps
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc-064.mps
@@ -1,13 +1,13 @@
%!PS-Adobe-3.0 EPSF-3.0
-%%BoundingBox: -1 -1 212 60
-%%HiResBoundingBox: -0.09962 -0.09962 211.90288 59.64348
+%%BoundingBox: -1 -1 212 57
+%%HiResBoundingBox: -0.1 -0.1 211.90326 56.58087
%%Creator: MetaPost 2.00
-%%CreationDate: 2018.12.31:0844
+%%CreationDate: 2019.02.11:0917
%%Pages: 1
%%DocumentResources: procset mpost-minimal
-%%+ font NJFVSO-NimbusSanL-Regu ICXWUR-CMR8
+%%+ font ICXWUR-CMTT10 ICXWUR-CMR8
%%DocumentSuppliedResources: procset mpost-minimal
-%%+ font NJFVSO-NimbusSanL-Regu ICXWUR-CMR8
+%%+ font ICXWUR-CMTT10 ICXWUR-CMR8
%%EndComments
%%BeginProlog
%%BeginResource: procset mpost-minimal
@@ -18,34 +18,37 @@
/ScaleFont{dup fmc 0 get Amul 0 exch put dup dup 3 get Amul 3 exch put fmd}bd
/SlantFont{fmc 2 get dup 0 eq{pop 1}if Amul FontMatrix 0 get mul 2 exch put fmd}bd
%%EndResource
-%%BeginResource: font NJFVSO-NimbusSanL-Regu
-%!PS-AdobeFont-1.0: NimbusSanL-Regu 1.05a
-%%Title: NimbusSanL-Regu
-%%CreationDate: Thu Mar 20 10:08:51 2003
-%%Creator: Primoz Peterlin
-%%DocumentSuppliedResources: font NimbusSanL-Regu
-% Copyright (URW)++,Copyright 1999 by (URW)++ Design & Development
-% Generated by PfaEdit 1.0 (http://pfaedit.sf.net/)
+%%BeginResource: font ICXWUR-CMTT10
+%!PS-AdobeFont-1.0: CMTT10 003.002
+%%Title: CMTT10
+%Version: 003.002
+%%CreationDate: Mon Jul 13 16:17:00 2009
+%%Creator: David M. Jones
+%Copyright: Copyright (c) 1997, 2009 American Mathematical Society
+%Copyright: (<http://www.ams.org>), with Reserved Font Name CMTT10.
+% This Font Software is licensed under the SIL Open Font License, Version 1.1.
+% This license is in the accompanying file OFL.txt, and is also
+% available with a FAQ at: http://scripts.sil.org/OFL.
%%EndComments
-FontDirectory/NJFVSO-NimbusSanL-Regu known{/NJFVSO-NimbusSanL-Regu findfont dup/UniqueID known{dup
-/UniqueID get 5020902 eq exch/FontType get 1 eq and}{pop false}ifelse
+FontDirectory/ICXWUR-CMTT10 known{/ICXWUR-CMTT10 findfont dup/UniqueID known{dup
+/UniqueID get 5000832 eq exch/FontType get 1 eq and}{pop false}ifelse
{save true}{false}ifelse}{false}ifelse
11 dict begin
/FontType 1 def
/FontMatrix [0.001 0 0 0.001 0 0 ]readonly def
-/FontName /JXDTPR-NimbusSanL-Regu def
-/FontBBox [-174 -285 1001 953 ]readonly def
-/UniqueID 5020902 def
+/FontName /ICXWUR-CMTT10 def
+/FontBBox {-4 -233 537 696 }readonly def
+/UniqueID 5000832 def
/PaintType 0 def
/FontInfo 9 dict dup begin
-/version (1.05a) readonly def
-/Notice (Copyright \050URW\051++,Copyright 1999 by \050URW\051++ Design & Development) readonly def
-/FullName (Nimbus Sans L Regular) readonly def
-/FamilyName (Nimbus Sans L) readonly def
-/Weight (Regular) readonly def
+/version (003.002) readonly def
+/Notice (Copyright \050c\051 1997, 2009 American Mathematical Society \050<http://www.ams.org>\051, with Reserved Font Name CMTT10.) readonly def
+/FullName (CMTT10) readonly def
+/FamilyName (Computer Modern) readonly def
+/Weight (Medium) readonly def
/ItalicAngle 0 def
-/isFixedPitch false def
-/UnderlinePosition -151 def
+/isFixedPitch true def
+/UnderlinePosition -100 def
/UnderlineThickness 50 def
end readonly def
/Encoding 256 array
@@ -62,106 +65,272 @@ dup 119 /w put
readonly def
currentdict end
currentfile eexec
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11 dict begin
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-/FontName /ZVWFFO-CMR8 def
+/FontName /GMTUEE-CMR8 def
/FontBBox {-36 -250 1070 750 }readonly def
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/Encoding 256 array
0 1 255 {1 index exch /.notdef put} for
dup 50 /two put
-dup 67 /C put
dup 72 /H put
dup 78 /N put
-dup 79 /O put
readonly def
currentdict end
currentfile eexec
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@@ -445,207 +600,165 @@ cleartomark
%%EndResource
%%EndProlog
%%BeginSetup
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- /cmr8 /ZVWFFO-CMR8 def
+ /cmtt10 /ICXWUR-CMTT10 def
+ /cmr8 /GMTUEE-CMR8 def
%%EndSetup
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showpage
%%EOF
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
index a95e7e0c65d..89614a5c4b9 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
@@ -1,12 +1,12 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2019.01.03
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2019.02.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.35 or later
+input mcf2graph.mf; %% it must be version 4.36 or later
%------------------------------------------------------------------------
-sw_aux_out:=0;
sw_mol_frame:=0;
sw_expand:=0;
sw_solid:=2;
+%%%%sw_aux_out:=0;
%%%%%sw_arrow:=1;
%%%%%sw_rep_out:=1;
%***********************************************************************
@@ -515,19 +515,16 @@ endfont
%***********************************************************************
beginfont("EN:Change color,font")
font_wd:=75mm;
- font_ht:=18mm;
- sw_clip:=1;
+ font_ht:=20mm;
sw_label:=1;
- defaultfont:="uhvr8r";
- defaultsize:=8bp;
- atomfontsize:=8bp;
+ defaultfont:="cmtt10";
+ defaultsize:=10bp;
margin_left_right:=3mm;
- MCa(0,0.5)(<30,Ph,{1,5}:N,3:/COOH,4:/NO2,1:red,5:blue,3=green)
- ext(label.urt("(draw)",p0+(0,h));)
+ MCa(0.25,0)(<30,Ph,{2,5}:N,3:/NH2,2:red,5:blue,3=green)
+ ext(label.lft("(draw)",p0+(0,.9h));)
atomfont:="cmr8";
- atomfontsize:=8bp;
- MCa(1,0.5)(<30,Ph,{1,5}:N,3:/COOH,4:/NO2)
- ext(label.urt("(cmr8)",p0+(0,h));)
+ MCa(1,0)(<30,Ph,{2,5}:N,3:/NH2)
+ ext(label.lft("(cmr8)",p0+(0,.9h));)
endfont
%***********************************************************************
beginfont("EN:Make brock")
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
index 7eee7089af7..096e931e2fe 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
index 5e6364ed649..e040e72eec4 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 2019.01.03
+% Molecular Coding Format manual by Akira Yamaji 2019.02.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\documentclass[a4paper,twoside]{article}
@@ -37,7 +37,7 @@
%----------------------------------------------------------------------------
\MCFformat=-1% use pkfont
%%\MCFformat=0% \includegraphics{jobname-nnn.mps}
-%%\MCFformat=1% \includegraphics[width= ]{jobname-nnn.png}
+%%\MCFformat=1% \includegraphics[width=wd{jobname-nnn.png}
%%\MCFformat=2% \includegraphics{jobname-nnn.svg}
%%\MCFformat=3% \includegraphics{jobname-nnn.eps}
%----------------------------------------------------------------------------
@@ -579,15 +579,14 @@ pk font,PNG,SVG,EPS or MDL MOL file.
3:red : change color of A3 red
atomfont:="cmr8" : use cmr8 for atom font
- defaultfont:="uhvr8r";
+ defaultfont:="cmtt8";
defaultsize:=8bp;
- MCa(0,0.5)(<30,Ph,{1,5}:N,3:/COOH,4:/NO2,
- 1:red,5:blue,3=green)
- ext(label.urt("(draw)",p0+(0,h));)
+ MCa(0.25,0)(<30,Ph,{2,5}:N,3:/NH2,
+ 2:red,5:blue,3=green)
+ ext(label.lft("(draw)",p0+(0,0.9h));)
atomfont:="cmr8"; % default:"draw"
- atomfontsize:=8bp; % default:8bp
- MCa(1,0.5)(<30,Ph,{1,5}:N,3:/COOH,4:/NO2)
- ext(label.urt("(cmr8)",p0+(0,h));)
+ MCa(1,0)(<30,Ph,{2,5}:N,3:/NH2)
+ ext(label.lft("(cmr8)",p0+(0,0.9h));)
\end{verbatim}
{\MCFformat=0 \MCFgraph}
%-----------------------------------------------------------------------------
@@ -1403,7 +1402,7 @@ bye
\end{verbatim}
\paragraph{(Command line)}
\begin{verbatim}
- >mpost -s ahlength=1 -s bboxmargin=0 FILENAME
+ >mpost -s ahlength=1 FILENAME
\end{verbatim}
\paragraph{(Sourse)}
\begin{verbatim}
@@ -1469,7 +1468,7 @@ cFM : molecular formula calculated
\end{verbatim}
\paragraph{(Command line)}
\begin{verbatim}
- >mpost -s ahlength=2 -s bboxmargin=0 FILENAME
+ >mpost -s ahlength=2 FILENAME
\end{verbatim}
\paragraph{(Output)}
\begin{verbatim}
@@ -1532,8 +1531,8 @@ cFM : molecular formula calculated
\end{verbatim}
\paragraph{(Command line)}
\begin{verbatim}
- >mpost -s ahlength=5 -s bboxmargin=0 FILENAME % MOL(V2000)
- >mpost -s ahlength=6 -s bboxmargin=0 FILENAME % MOL(V3000)
+ >mpost -s ahlength=5 -s FILENAME % MOL(V2000)
+ >mpost -s ahlength=6 -s FILENAME % MOL(V3000)
\end{verbatim}
\paragraph{(Output)}
\begin{verbatim}
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
index 7de9f61cbf2..c072d3ec6c4 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
Binary files differ
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 b304448937c..281cfb7c7e1 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 2019.01.03
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2019.02.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.35 or later
+%%% mcf2graph.mf it must be version 4.36 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -458,3 +458,5 @@ endfont
\end{verbatim}
%----------------------------------------------------------------------------
\end{document}
+---
+\end{document}
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 09af723c895..0bf24fa9b01 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.35 Copyright (c) 2013-2019 Akira Yamaji
+% mcf2graph ver 4.36 Copyright (c) 2013-2019 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,
@@ -36,13 +36,13 @@
% Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message " This is mcf2graph ver 4.35 2019.01";
+message " This is mcf2graph ver 4.36 2019.02";
%-------------------------------------------------------------------------------------------------
-newinternal nA,nB,nC,nD,nE,nF,char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char;
-numeric save_para[],comD[][],parD[][],cntD[],tbl_str_wd[],tbl_atom[],tbl_subst[][],tbl_atom_wt[],
+newinternal char_num,str_cnt,sub_usr,sub_int,tbl_cnt,sharp_char;
+numeric save_para[],comD[][],parD[][],cntD[],tbl_atom[],tbl_subst[][],tbl_atom_wt[],
tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[];
-string tbl_atom_str[],strD[],var[],tag[],mp_log_name,aux_delimiter,atomfont,
- save_atomfont,save_defaultfont;
+string tbl_atom_str[],strD[],var[],tag[],out_file_name,out_file_aux,out_file_rep,
+ aux_delimiter,atomfont,save_atomfont,save_defaultfont;
picture mol_stru[];
path arrow_path,arrow_head;
%-------------------------------------------------------------------------------------------------
@@ -56,9 +56,14 @@ for i=3 upto aux_max: var[i]:=tag[i]:=""; endfor
if (known green)and(known ahlength):
f_MP:=1;
color color_list[];
- atomfont:=defaultfont:="";
- mp_log_name:=jobname&"-info.aux";
prologues:=3;
+ %-----------------------------------------------------------------------------------------
+ fontmapfile "pdftex.map";
+ %-----------------------------------------------------------------------------------------
+ atomfont:=defaultfont:="";
+ out_file_aux:=jobname&"-info.aux";
+ out_file_rep:=jobname&"-report.txt";
+ def out_file_mol= jobname&"-"&fit_zero(char_num)&"-"&inf_EN&".mol" enddef;
%-- default bboxmargin=2------------------------------------------------------------------
if bboxmargin=0: def shipit = enddef; % No image file
elseif bboxmargin=1: proc_end:=1; % output first font only
@@ -74,39 +79,40 @@ if (known green)and(known ahlength):
elseif ahangle=13: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi)
fi
%--default ahlength=4---------------------------------------------------------------------
- if ahlength=1: sw_aux_out:=1; % output aux
- elseif ahlength=2: sw_rep_out:=1; % output report
- elseif ahlength=5: sw_mol_out:=1; % output MOL V2000
- elseif ahlength=6: sw_mol_out:=2; % output MOL V3000
+ if ahlength=1: sw_aux_out:=1; def shipit = enddef; % output aux file
+ elseif ahlength=2: sw_rep_out:=1; def shipit = enddef; % output report
+ elseif ahlength=5: sw_mol_out:=1; def shipit = enddef; % output MOL(V2000)
+ elseif ahlength=6: sw_mol_out:=2; def shipit = enddef; % output MOL(V3000)
fi
%--default labeloffset=3------------------------------------------------------------------
if labeloffset=1: sw_arrow:=1; defaultfont:="uhvr8r"; % plain.mp label
elseif labeloffset=2: sw_arrow:=1; defaultfont:=atomfont:="uhvr8r"; % plain.mp label,atom
fi
- %-----------------------------------------------------------------------------------------
+ %--default outputtemplate:="%j-%3c."&"mps"------------------------------------------------
if (outputformat="eps")and(ahangle<>3): outputtemplate:="%j-%3c."&"mps";
else: outputtemplate:="%j-%3c."&outputformat;
fi
+ %-----------------------------------------------------------------------------------------
def beginchar(expr a,b,c,d)= beginfig(a) w:=b*pt; h:=c*pt; enddef;
def endchar = endfig enddef;
- def printf expr s= write s to mp_log_name enddef;
+ def printf expr s= write s to out_file_name enddef;
def # = enddef;
def Cp(expr s) = if known s: if s<>0: withcolor color_list[s] fi fi enddef;
if atomfont="": atomfont:="draw"; fi % default atom font
if defaultfont="": defaultfont:="draw"; fi % default label font
+ %-----------------------------------------------------------------------------------------
else: f_MP:=0;
string defaultfont;
dotlabeldiam:=3bp;
def Cp(expr s) = enddef;
def color = transform enddef;
- def printf expr s= message s enddef;
sw_arrow:=0;
- %-----------------------------------------------------------------------
atomfont:="draw";
defaultfont:="draw";
mode_setup;
fi
clearit;
+%--------------------------------------------------------------------------------------------------
for i=0 upto 20: mol_stru[i]:=nullpicture; endfor
%--------------------------------------------------------------------------------------------------
let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif;
@@ -117,8 +123,9 @@ ratio_bond_width:=0.1; ratio_chain_ring:= 0.66; ratio_atom_bond:=0.36;
ratio_thickness_bond:=0.015; ratio_thickness_char:=0.1;
ratio_char_bond:=1.5; ratio_bondgap_bond:=0.15; ratio_zebragap_bond:=0.12;
ratio_zebra_black:=0.4; ratio_wedge_bond:=0.12; ratio_atomgap_atom:=0.050;
-offset_thickness:=0.2pt; offset_bond_gap:=0.3pt; offset_zebra_gap:=0.1pt;
-offset_atom:=0.8pt; offset_wedge:=0.4pt; thickness_font_frame:=0.2pt;
+offset_thickness:=0.2bp; offset_bond_gap:=0.3bp; offset_zebra_gap:=0.1bp;
+offset_atom:=0.8pt; offset_wedge:=0.4bp;
+thickness_font_frame:=0.2bp; thickness_atom_frame:=0.1bp;
max_bond_length:=10mm; bond_len:=8mm;
font_wd:=30mm; font_ht:=20mm;
%==================================================================================================
@@ -126,7 +133,6 @@ ahangle:=45;
ahlength:=4bp;
bboxmargin:=2bp;
defaultsize:=8bp;
-atomfontsize:=8bp;
defaultscale:=1;
labeloffset:=3bp;
ext_defaultline:=0.5bp;
@@ -151,12 +157,15 @@ def parameter_list=
ratio_wedge_bond,ratio_atomgap_atom,ratio_bond_width,font_wd,font_ht,
bond_len,offset_atom,offset_wedge,max_bond_length,offset_zebra_gap,offset_bond_gap,
thickness_font_frame,offset_thickness,numberA_start,numberA_end,numberB_start,numberB_end,
- atomfontsize,defaultsize,defaultscale,labeloffset,
+ defaultsize,defaultscale,labeloffset,
Me,Et,Pr,Bu,iPr,tBu,CH3,CF3,CCl3,CBr3,NH,NH2,NO2,OH,CHO,COOH,CN,SH,OMe,OEt,SMe,SEt,
!CH3,!NH2,!OH,!CHO,!COOH,!CN,!SH,!NO2
enddef;
%--------------------------------------------------------------------------------------------------
+def ]]]=] ] ] enddef;
+vardef iif(expr a,b,c)=if a: b else: c fi enddef;
vardef pic_c(expr i,s)= substring(i,i+1) of s enddef;
+vardef sfB(expr a,b,c)= a shifted ((b,0) rotated c) enddef;
%--------------------------------------------------------------------------------------------------
def store_par(text t)=
nA:=0; for list=t: nA:=nA+1; if save_para[nA]<>list: save_para[nA]:=list; fi endfor
@@ -166,28 +175,29 @@ def restore_par(text t)=
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def beginfont(text s)=
- char_num:=char_num+1;
- store_par(parameter_list);
- save_atomfont:=atomfont;
- save_defaultfont:=defaultfont;
begingroup
save cntA,cntB,cntM,minX,minY,f_beginchar,numS,sftX,sftY,f_ext,
cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,wdM,htM,
inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,
- posBs,posBe,posA,posM,lineB,sB,eB,angB,angA,lenB,ang_br,info,pT;
- numeric lineB[],sB[],eB[],angB[],angA[],lenB[],ang_br[],numS[],wdM[],htM[];
- pair posA[],posM[][],pT,posBs,posBe;
+ posA,posM,lineB,sB,eB,angB,angA,wdA,dxA,lenB,ang_br,info;
+ numeric lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[],dx_A[];
+ pair posA[],posM[][];
string info[],cal_FM,cal_MW,cal_MW_str,cal_MI,cal_MI_str,
inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW;
%------------------------------------------------------------------------------------------------
+ char_num:=char_num+1;
+ store_par(parameter_list);
+ save_atomfont:=atomfont;
+ save_defaultfont:=defaultfont;
+ %------------------------------------------------------------------------------------------------
for i:=1 upto max_inf_num: info[i]:=":"; endfor
f_ext:=inf_num:=cntM:=0;
for list=s: inf_num:=inf_num+1; info[inf_num]:=list; endfor
enddef;
%==================================================================================================
def endfont=
- if sw_clip>0:
- nA:=4095; nB:=-4095; nC:=4095; nD:=-4095;
+ if sw_clip>=1:
+ nA:=nC:=4095; nB:=nD:=-4095;
for i=1 upto cntM:
if xpart(posM[1][i])<nA: nA:=xpart(posM[1][i]); fi
if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi
@@ -196,8 +206,7 @@ def endfont=
endfor
font_wd:=nB-nA+2margin_left_right;
font_ht:=nD-nC+2margin_top_bottom;
- for i=1 upto cntM:
- posM[0][i]:=posM[0][i]+(margin_left_right-nA,margin_top_bottom-nC);
+ for i=1 upto cntM: posM[0][i]:=posM[0][i]+(margin_left_right-nA,margin_top_bottom-nC);
endfor
fi
%-----------------------------------------------------------------------------------------------
@@ -205,8 +214,7 @@ def endfont=
if (sw_font_frame=1)or(sw_font_frame=3): draw_frame((0,0),w,h,thickness_font_frame); fi
if (sw_font_frame=2)or(sw_font_frame=3):
nA:=w-2margin_left_right; nB:=h-2margin_top_bottom;
- pT:=(margin_left_right,margin_top_bottom);
- draw_frame(pT,nA,nB,thickness_font_frame); fi
+ draw_frame((margin_left_right,margin_top_bottom),nA,nB,thickness_font_frame); fi
if sw_font_frame=4: draw_corner(w,h,thickness_font_frame); fi
for i=1 upto cntM:
addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture;
@@ -214,10 +222,10 @@ def endfont=
if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi
endchar;
clearit;
- endgroup;
restore_par(parameter_list);
atomfont:=save_atomfont;
defaultfont:=save_defaultfont;
+ endgroup;
if proc_end=1: scantokens("bye"); fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -245,7 +253,7 @@ def set_def_MC=
def | == (_push,2) enddef; def || == (_pop,2) 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;
- def **secondary n == (_postF,n) enddef; def */*secondary n == (_postG,n) enddef;
+ def **secondary n == (_postF,n) enddef; def */*secondary n == (_postG,n) enddef;
enddef;
%=================================================================================================
vardef '(text TXT)= ''(incr sub_usr)(TXT); sub_usr enddef;
@@ -278,7 +286,6 @@ def ''(expr ADR)(text TXT)=
cntD[ADR]:=cntD[ADR]+1;
comD[ADR][cntD[ADR]]:=_set_atom;
parD[ADR][cntD[ADR]]:=str_cnt;
- if pic_c(0,list)=="{":: tbl_str_wd[str_cnt]:=1.6; else:: tbl_str_wd[str_cnt]:=1; fi
fi
fi
endfor
@@ -371,6 +378,39 @@ vardef change_atom(expr a,b)=
sub_int %------- Retern value -------
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def puts(expr POS)(expr STR)=
+ begingroup
+ save pA,sA,bA,nB,nC;
+ pair pA;
+ string sA;
+ picture bA;
+ pA:=POS;
+ nB:=defaultscale*defaultsize;
+ nC:=0;
+ %------------------------------------------------------------------------------------------------
+ for i=0 upto length(STR)-1:
+ sA:=pic_c(i,STR);
+ if sw_label_emu=1:
+ if sA="_": nC:=iif(nC=-0.5,0,-0.5);
+ elseif sA="^": nC:=iif(nC= 0.5,0, 0.5);
+ else:
+ if defaultfont="draw":
+ draw_char(sA,pA+(0,nB*nC),nB,ratio_thickness_char*defaultscale*defaultsize,0);
+ pA:=pA+(nB*tbl_char_wd[ASCII(sA)],0);
+ else:
+ bA:=sA infont defaultfont scaled defaultscale;
+ addto currentpicture also bA shifted (pA+(0,nB*nC));
+ pA:=pA+(lrcorner bA-llcorner bA);
+ fi
+ fi
+ else:
+ draw_char(sA,pA,nB,ratio_thickness_char*defaultscale*defaultsize,0);
+ pA:=pA+(nB*tbl_char_wd[ASCII(sA)],0);
+ fi
+ endfor
+ endgroup;
+enddef;
+%==================================================================================================
def ext_setup=
pickup pencircle scaled ext_defaultline;
dotlabeldiam:=3bp;
@@ -414,54 +454,19 @@ def ext(text TXT)=
ext_setup;
w:=mol_wd; h:=mol_ht; l:=bond_len; aw:=atom_wd;
p0:=(minX,minY); An:=cntA; Bn:=cntB;
- for i=1 upto An: A[i]:=posA[i]; A[i]dir:=ang_br[i]; endfor
+ for i=1 upto An: A[i]:=posA[i]; A[i]dir:=angX[i]; endfor
for i=1 upto Bn:
B[i]s:=posA[sB[i]]; B[i]e:=posA[eB[i]]; B[i]:=0.5[B[i]s,B[i]e]; B[i]dir:=angB[i];
endfor
TXT addto mol_stru[cntM] also currentpicture; clearit;
endgroup;
enddef;
-%==================================================================================================
-def ext_puts(expr POS)(expr STR)=
- begingroup
- save cp,sA,pC,nB,nC;
- pair cp;
- string sA;
- picture pC;
- cp:=POS;
- nB:=defaultscale*defaultsize;
- nC:=0;
- %------------------------------------------------------------------------------------------------
- for i=0 upto length(STR)-1:
- sA:=pic_c(i,STR);
- nA:=ASCII(sA);
- if sw_label_emu=1:
- if sA="_": if nC=-0.5: nC:=0; else: nC:=-0.5; fi
- elseif sA="^": if nC= 0.5: nC:=0; else: nC:= 0.5; fi
- else:
- if defaultfont="draw":
- draw_char(sA,cp+(0,nB*nC),nB,ratio_thickness_char*defaultscale*defaultsize,0);
- cp:=cp+(nB*tbl_char_wd[nA],0);
- else:
- pC:=sA infont defaultfont scaled defaultscale;
- addto currentpicture also pC shifted (cp+(0,nB*nC));
- cp:=cp+(lrcorner pC-llcorner pC);
- fi
- fi
- else:
- draw_char(sA,cp,nB,ratio_thickness_char*defaultscale*defaultsize,0);
- cp:=cp+(nB*tbl_char_wd[nA],0);
- fi
- endfor
- endgroup;
-enddef;
%--------------------------------------------------------------------------------------------------
vardef label_emu@#(expr STR,POS) = %% modified 'thelabel@#(expr s,z)' of plain.mp
- begingroup
- save oft,fx,fy,wds,sC,pC;
+ save oft,fx,fy,wds,sC,bA;
pair oft,oft.lft,oft.rt,oft.top,oft.bot,oft.ulft,oft.llft,oft.urt,oft.lrt;
string sC;
- picture pC;
+ picture bA;
wds:=0;
for i=0 upto length(STR)-1:
sC:=pic_c(i,STR);
@@ -469,8 +474,8 @@ vardef label_emu@#(expr STR,POS) = %% modified 'thelabel@#(expr s,z)' of plain.m
if (defaultfont="draw")or(f_MP=0):
wds:=wds+defaultscale*defaultsize*tbl_char_wd[ASCII(sC)];
else:
- pC:=sC infont defaultfont scaled defaultscale;
- wds:=wds+xpart(lrcorner pC-llcorner pC);
+ bA:=sC infont defaultfont scaled defaultscale;
+ wds:=wds+xpart(lrcorner bA-llcorner bA);
fi
fi
endfor
@@ -483,13 +488,11 @@ vardef label_emu@#(expr STR,POS) = %% modified 'thelabel@#(expr s,z)' of plain.m
oft.urt:= ( .7, .7); fx.urt:=0; fy.urt:=0;
oft.llft:=(-.7,-.7); fx.llft:=1; fy.llft:=1;
oft.lrt:= ( .7,-.7); fx.lrt:=0; fy.lrt:=1;
- ext_puts(POS+(labeloffset*oft@#)-(wds*fx@#,defaultscale*defaultsize*fy@#))(STR);
- endgroup
+ puts(POS+(labeloffset*oft@#)-(wds*fx@#,defaultscale*defaultsize*fy@#))(STR);
enddef;
%-------------------------------------------------------------------------------------------------
vardef dotlabel_emu@#(expr STR,POS)=
- label_emu@#(STR,POS);
- draw POS withpen pencircle scaled dotlabeldiam;
+ label_emu@#(STR,POS); draw POS withpen pencircle scaled dotlabeldiam;
enddef;
%==================================================================================================
def drawarrow_emu expr PAT = arrow_path:=PAT; draw_arrow enddef;
@@ -546,8 +549,8 @@ def MCd(expr RW,RH)(expr FW,FH)(text TXT)=
begingroup
save com,par,adrA,adrB,f_bra,envT,envB,lenT,lineT,strAT,stkA,stkB,stkL,stkM,cntP,bondL,temp_len,
temp_cntB,f_end,f_term,rotT,adrS,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,tempB,tempA,
- glu,xpos,ypos,str_len,max_x,max_y,par_s,par_e,score_u,hat,f_char,ps_adr,ps_com,sA,sC,sD,pA,
- op_com,op_par,op_cnt,crR,colorA,colorB,PA,PO,PP,PX;
+ maxX,maxY,f_char,ps_adr,ps_com,sA,sC,sD,pA,pB,factor,
+ op_com,op_par,op_cnt,crR,colorA,colorB,PA,PO,PP,PX,defaultsize,defaultscale;
%-----------------------------------------------------------------------------------------------
def PA= sub_add enddef;
def PO= sub_add_op enddef;
@@ -557,46 +560,98 @@ def MCd(expr RW,RH)(expr FW,FH)(text TXT)=
numeric stkB[],stkA[],stkL[],stkM[],f_char[],ps_adr[],ps_com[],colorA[],colorB[],
op_com[][],op_par[][],op_cnt[];
string sA,sC,sD;
- pair pA;
+ pair pA,pB;
%-----------------------------------------------------------------------------------------------
if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi
if (sw_expand=1)or(sw_mol_out>=1): expand_set; fi
sub_usr:=sub_usr_start;
sub_int:=sub_int_start;
- par_s:=ASCII("{"); par_e:=ASCII("}"); score_u:=ASCII("_"); hat:=ASCII("^");
cntA:=cntB:=cntP:=cntC:=0; strD[0]:=""; str_cnt:=2000; crR:=-ratio_chain_ring;
%===============================================================================================
''(0)(TXT,(_term,0));
+ %-----------------------------------------------------------------------------------------------
proc_bond_atom(1);
- if (cntP>0)and(sw_subst_off=0): ps_get(1); fi
+ %-----------------------------------------------------------------------------------------------
+ if (cntP>0)and(sw_subst_off=0): post_get(1); fi
+ %-----------------------------------------------------------------------------------------------
char_use_check;
+ %-scaling---------------------------------------------------------------------------------------
if sw_solid=1: bond_len:=font_wd*ratio_bond_width;
proc_size_setup; proc_skeleton; proc_scaling;
elseif sw_solid=2: proc_size_setup; proc_skeleton; proc_scaling;
else:
- bond_len:=3mm; proc_size_setup;
- for i=1 upto 6: proc_skeleton; proc_scaling;
+ bond_len:=3mm;
+ proc_size_setup;
+ for i=1 upto 6:
+ proc_skeleton; proc_scaling;
if (mol_ht/mol_wd)>(font_ht/font_wd): factor:=(font_ht*RH-2margin_top_bottom)/mol_ht;
- else: factor:=(font_wd*RW-2margin_left_right)/mol_wd; fi
- exitif factor=1;
- bond_len:=bond_len*factor; proc_size_setup;
+ else: factor:=(font_wd*RW-2margin_left_right)/mol_wd;
+ fi
+ exitif (factor>=1-eps)and(factor<=1+eps);
+ bond_len:=bond_len*factor;
+ proc_size_setup;
endfor
if bond_len>max_bond_length:
bond_len:=max_bond_length; proc_size_setup; proc_skeleton; proc_scaling; fi
fi
- %-----------------------------------------------------------------------------------------------
- for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor
- for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i,sB[i],eB[i],angB[i],lineB[i]); fi endfor
- %-----------------------------------------------------------------------------------------------
- proc_draw_atom;
- proc_draw_charge;
+ %-draw atom--------------------------------------------------------------------------------------
+ if (sw_numberA=0)and(sw_numberB=0): for i=1 upto cntA: draw_atom(i); endfor fi
+ %-draw charge------------------------------------------------------------------------------------
+ for i=1 upto cntA:
+ if andA[i]<>0:
+ sA:=char(andA[i]); nA:=angX[i]+and_rot[i]; nC:=nA mod 90;
+ if numS[i]=0: nB:=.5atom_wd;
+ else: nB:=.85atom_wd+iif(nC<45,sind(nC),cosd(nC))*.5atom_wd;
+ fi
+ pA:=sfB(posA[i]-(.35atom_wd,.35atom_wd),nB,nA);
+ draw_char(sA,pA,atom_wd,bond_pen_wd*ratio_char_bond,0);
+ else: sA:="";
+ fi
+ nA:=length(strD[numS[i]]); sC:=substring(nA-3,nA-2) of strD[numS[i]];
+ if (sA="+")or(sC="+"): chargeA[i]:=1; ef (sA="-")or(sC="-"): chargeA[i]:=-1;
+ else: chargeA[i]:=0;
+ fi
+ endfor
+ %-draw bond-------------------------------------------------------------------------------------
+ for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i); fi endfor
+ for i=1 upto cntB: if lineB[i]>=si_: draw_bond(i); fi endfor
+ %-atom numbering--------------------------------------------------------------------------------
+ if sw_numberA>=1:
+ for i=1 upto cntA:
+ if (i>=numberA_start)and(i<=numberA_end):
+ if sw_numberA=2: nA:=i-numberA_start+1;
+ elseif sw_numberA=3: nA:=iif(numberA_end<cntA,numberA_end-i+1,cntA-i+1);
+ else: nA:=i;
+ fi
+ erase fill unitsquare xscaled (.8atom_wd*length(decimal(nA)))
+ yscaled atom_wd shifted (posA[i]-(.5atom_wd,.5atom_wd));
+ defaultsize:=atom_wd; defaultscale:=1;
+ puts(posA[i]-(.5atom_wd,.5atom_wd))(decimal(nA));
+ fi
+ endfor
+ fi
+ %-bond numbering--------------------------------------------------------------------------------
+ if sw_numberB>=1:
+ for i=1 upto cntB:
+ if (i>=numberB_start)and(i<=numberB_end):
+ if sw_numberB=2: nB:=i-numberB_start+1;
+ elseif sw_numberB=3: nB:=iif(numberB_end<cntB,numberB_end-i+1,cntB-i+1);
+ else: nB:=i;
+ fi
+ erase fill unitsquare yscaled atom_wd xscaled (.8atom_wd*length(decimal(nB)))
+ shifted (.5[posA[sB[i]],posA[eB[i]]]-(.5atom_wd,.5atom_wd));
+ defaultsize:=atom_wd; defaultscale:=1;
+ puts(0.5[posA[sB[i]],posA[eB[i]]]-(.5atom_wd,.5atom_wd))(decimal(nB));
+ fi
+ endfor
+ fi
%-----------------------------------------------------------------------------------------------
sftX:=margin_left_right-minX+(font_wd-mol_wd-2margin_left_right)*FW;
sftY:=margin_top_bottom-minY+(font_ht-mol_ht-2margin_top_bottom)*FH;
cntM:=cntM+1;
posM[0][cntM]:=(sftX,sftY);
posM[1][cntM]:=(minX+sftX,minY+sftY);
- posM[2][cntM]:=(max_x+sftX,max_y+sftY);
+ posM[2][cntM]:=(maxX+sftX,maxY+sftY);
wdM[cntM]:=mol_wd;
htM[cntM]:=mol_ht;
if sw_mol_frame=1: draw_frame((minX,minY),mol_wd,mol_ht,thickness_font_frame) fi
@@ -610,9 +665,11 @@ def MCd(expr RW,RH)(expr FW,FH)(text TXT)=
%-----------------------------------------------------------------------------------------------
enddef;
%-------------------------------------------------------------------------------------------------
-def ps_put=
- if f_at=1: An:=getA(adrT); check_adrA(An); else: An:=cntA+1; fi
- cntP:=cntP+1; ps_adr[cntP]:=An; ps_com[cntP]:=par; op_cnt[cntP]:=0;
+def post_put=
+ begingroup
+ save nA;
+ if f_at=1: nA:=getA(adrT); check_adrA(nA); else: nA:=cntA+1; fi
+ cntP:=cntP+1; ps_adr[cntP]:=nA; ps_com[cntP]:=par; op_cnt[cntP]:=0;
if lineT<>0: PO(_tmp_line,lineT) fi
if rotT<>0: PO(_rot_ang,rotT) fi
if lenT<>crR: PO(_chg_len,lenT) fi
@@ -623,9 +680,10 @@ def ps_put=
if f_lenT=0: lenT:=crR; fi
if f_rotT=0: rotT:=0; fi
if f_envT=0: envT:=hz; fi
+ endgroup
enddef;
%-------------------------------------------------------------------------------------------------
-def ps_get(expr n)=
+def post_get(expr n)=
sub_int:=0;
nA:=cntP; nB:=cntD[0];
for i=n upto cntP:
@@ -634,21 +692,24 @@ def ps_get(expr n)=
for j=1 upto cntD[ps_com[i]]: PA(comD[ps_com[i]][j],parD[ps_com[i]][j]) endfor
PA(_pop,1) PA(_term,0)
endfor
- proc_bond_atom(nB+1); if cntP>nA: ps_get(nA+1); fi
+ proc_bond_atom(nB+1); if cntP>nA: post_get(nA+1); fi
enddef;
%-------------------------------------------------------------------------------------------------
def draw_frame(expr PS,LX,LY,PN)=
- draw ((0,0)--(LX,0)--(LX,LY)--(0,LY)--cycle) shifted PS wpss PN;
+ draw ((0,0)--(LX,0)--(LX,LY)--(0,LY)--cycle) shifted PS withpen pensquare scaled PN;
enddef;
%-------------------------------------------------------------------------------------------------
def draw_corner(expr LX,LY,PN)=
- drawdot(0,0) wpss PN; drawdot(LX,0) wpss PN; drawdot(LX,LY) wpss PN; drawdot(0,LY) wpss PN;
+ drawdot(0,0) withpen pensquare scaled PN; drawdot(LX,0) withpen pensquare scaled PN;
+ drawdot(LX,LY) withpen pensquare scaled PN; drawdot(0,LY) withpen pensquare scaled PN;
enddef;
%-------------------------------------------------------------------------------------------------
def proc_size_setup=
if (bond_len*ratio_atom_bond+offset_atom)<.8bond_len:
- atom_wd:=bond_len*ratio_atom_bond+offset_atom;
- else: atom_wd:=.8bond_len; ratio_chain_ring:= .5; fi
+ atom_wd:=bond_len*ratio_atom_bond+offset_atom;
+ else:
+ atom_wd:=.8bond_len; ratio_chain_ring:= .5;
+ fi
wedge_wd:= bond_len*ratio_wedge_bond+offset_wedge;
zebra_gap:= bond_len*ratio_zebragap_bond+offset_zebra_gap;
bondgap:= bond_len*ratio_bondgap_bond+offset_bond_gap;
@@ -656,28 +717,35 @@ def proc_size_setup=
enddef;
%-------------------------------------------------------------------------------------------------
def proc_scaling=
+ begingroup
+ save nU,nD,nP,nL,nR,xpos,ypos;
minX:=minY:=4095.999;
- max_x:=max_y:=-4095.999;
+ maxX:=maxY:=-4095.999;
for i=1 upto cntA:
- xpos:=xpart(posA[i]); ypos:=ypart(posA[i]);
- if numS[i]<>0: str_len:=nC:=nD:=0;
+ xpos:=xpart(posA[i]);
+ ypos:=ypart(posA[i]);
+ if numS[i]<>0:
+ nU:=nD:=nP:=nL:=nR:=0;
for j=0 upto length(strD[numS[i]])-1:
- nA:=ASCII(pic_c(j,strD[numS[i]]));
- if (nA=score_u)or(nA=hat)or(nA=par_s)or(nA=par_e):
- if (nA=hat)and(nC<.5atom_wd): nC:=.5atom_wd; fi;
- if (nA=score_u)and(nD<.5atom_wd): nD:=.5atom_wd; fi;
- else: str_len:=str_len+atom_wd*tbl_char_wd[nA]; fi
+ sA:=pic_c(j,strD[numS[i]]);
+ if (sA="^"): nU:=.5atom_wd;
+ elseif (sA="_"): nD:=.5atom_wd;
+ elseif (sA<>"{")and(sA<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(sA)];
+ fi
endfor
- str_ang:=(ang_br[i] mod 360); nF:=str_len;
- if (str_ang<=91)or(str_ang>=269): nF:=0; else: str_len:=0; fi
- if (xpos-nF+.5atom_wd)<minX: minX:=xpos-nF+.5atom_wd;
- elseif (xpos+str_len-.5atom_wd)>max_x: max_x:=xpos+str_len-.5atom_wd; fi
+ if (angX[i]<=90.1)or(angX[i]>=269.9): nR:=nP; else: nL:=nP; fi
+ if (xpos-nL+.5atom_wd)<minX: minX:=xpos-nL+.5atom_wd;
+ elseif (xpos+nR-.5atom_wd)>maxX: maxX:=xpos+nR-.5atom_wd;
+ fi
if (ypos-nD-.5atom_wd)<minY: minY:=ypos-nD-.5atom_wd;
- elseif (ypos+nC+.5atom_wd)>max_y: max_y:=ypos+nC+.5atom_wd; fi
- else: if xpos<minX: minX:=xpos; elseif xpos>max_x: max_x:=xpos; fi
- if ypos<minY: minY:=ypos; elseif ypos>max_y: max_y:=ypos; fi fi
+ elseif (ypos+nU+.5atom_wd)>maxY: maxY:=ypos+nU+.5atom_wd;
+ fi
+ else: if xpos<minX: minX:=xpos; elseif xpos>maxX: maxX:=xpos; fi
+ if ypos<minY: minY:=ypos; elseif ypos>maxY: maxY:=ypos; fi
+ fi
endfor
- mol_wd:=max_x-minX; mol_ht:=max_y-minY;
+ mol_wd:=maxX-minX; mol_ht:=maxY-minY;
+ endgroup
enddef;
%-------------------------------------------------------------------------------------------------
def char_use_check=
@@ -692,44 +760,6 @@ def char_use_check=
endfor
fi
enddef;
-%-----------------------------------------------------------------------------------------------
-def proc_draw_atom=
- for i=1 upto cntA:
- if (sw_numberA>=1)and(i>=numberA_start)and(i<=numberA_end):
- if sw_numberA=2: nA:=i-numberA_start+1;
- elseif sw_numberA=3: if numberA_end<cntA: nA:=numberA_end-i+1; else: nA:=cntA-i+1; fi
- else: nA:=i; fi
- if i<10: draw_atom(i,posA[i],0,decimal(nA),1);
- else: draw_atom(i,posA[i]+(-.2atom_wd,0),0,decimal(nA),1); fi
- elseif sw_numberB>=1:
- else: draw_atom(i,posA[i],ang_br[i],strD[numS[i]],tbl_str_wd[numS[i]]); fi
- endfor
-enddef;
-%-------------------------------------------------------------------------------------------------
-def proc_draw_charge=
- for i=1 upto cntA:
- if andA[i]<>0:
- sA:=char(andA[i]);
- nA:=ang_br[i]+and_rot[i];
- nC:=nA mod 90;
- if strD[numS[i]]="": nB:=.5atom_wd;
- else:
- if nC<45: nB:=.85atom_wd+sind(nC)*.5atom_wd;
- else: nB:=.85atom_wd+cosd(nC)*.5atom_wd;
- fi
- fi
- pA:=sfB(posA[i]-(.35atom_wd,.35atom_wd),nB,nA);
- draw_char(sA,pA,atom_wd,bond_pen_wd*ratio_char_bond,0);
- else: sA:="";
- fi
- nA:=length(strD[numS[i]]);
- sC:=substring(nA-3,nA-2) of strD[numS[i]];
- if (sA="+")or(sC="+"): chargeA[i]:=1;
- ef (sA="-")or(sC="-"): chargeA[i]:=-1;
- else: chargeA[i]:=0;
- fi
- endfor
-enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_bond_atom(expr n)=
f_bra:=f_end:=f_term:=rotT:=adrS:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
@@ -743,21 +773,21 @@ def proc_bond_atom(expr n)=
elseif par=0: temp_len:=bondL;
elseif par=2: stkA[adrS+1]:=cntA; stkB[adrS+1]:=cntB;
fi
- ef nC=_pop: if par=1: adrS:=adrS-1; adrA:=stkA[adrS]; adrB:=stkB[adrS]; bondL:=stkL[adrS];
- ef par=0: bondL:=temp_len;
- ef par=2: stkA[adrS+1]:=0;
- fi
+ ef nC=_pop: if par=1: adrS:=adrS-1; adrA:=stkA[adrS]; adrB:=stkB[adrS]; bondL:=stkL[adrS];
+ ef par=0: bondL:=temp_len;
+ ef par=2: stkA[adrS+1]:=0;
+ fi
ef nC=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom;
ef nC=_set_adr: adrT:=par;
ef nC=_set_atom: strAT:=par;
- ef nC=_postA: ps_put;
- ef nC=_postB: lineT:=dm; ps_put;
- ef nC=_postC: lineT:=wf; ps_put;
- ef nC=_postD: lineT:=zf; ps_put;
- ef nC=_postE: lineT:=nl; ps_put;
- ef nC=_postF: lineT:=0; ps_put;
- ef nC=_postG: lineT:=wv; ps_put;
- ef nC=_postH: lineT:=nl; lenT:=_size_a; ps_put;
+ ef nC=_postA: post_put;
+ ef nC=_postB: lineT:=dm; post_put;
+ ef nC=_postC: lineT:=wf; post_put;
+ ef nC=_postD: lineT:=zf; post_put;
+ ef nC=_postE: lineT:=nl; post_put;
+ ef nC=_postF: lineT:=0; post_put;
+ ef nC=_postG: lineT:=wv; post_put;
+ ef nC=_postH: lineT:=nl; lenT:=_size_a; post_put;
ef nC=_jp_bond: termA; tempB:=getB(par); check_adrB(tempB); sB[cntB+1]:=sB[tempB]; f_bra:=1;
ef nC=_jp_atom: termA; tempA:=getA(par); check_adrA(tempA); sB[cntB+1]:=tempA; f_bra:=1;
ef nC=_jp_atom_abs: sB[cntB+1]:=par; f_bra:=1; temp_cntB:=cntB;
@@ -790,8 +820,7 @@ def proc_bond_atom(expr n)=
ef nC=_set_colorA: colorA[getA(adrT)]:=par;
ef nC=_set_colorB: colorB[getB(adrT)]:=par;
ef nC=_set_and: andAT:=par;
- ef nC=_chg_charge: andA[getA(par)]:=andAT; andAT:=0;
- if rotT<>0: and_rot[getA(par)]:=rotT; fi
+ ef nC=_chg_charge: andA[getA(par)]:=andAT; andAT:=0; if rotT<>0: and_rot[getA(par)]:=rotT; fi
fi
endfor
enddef;
@@ -807,35 +836,37 @@ def add_atom=
if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi else: f_bra:=0; fi
if f_end=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=f_end; f_end:=0; f_term:=1; fi
enddef;
-%-------------------------------------------------------------------------------------------------
+%--------------------------------------------------------------------------------------------------
def check_adrA(expr n)=
- if (if f_term=0: n>(cntA+1) else: n>cntA fi)or(n<=0): errmessage("adrA=[ "&decimal(n)&" ]"); fi
-enddef;
+ if (n>iif(f_term=0,cntA+1,cntA))or(n<=0): errmessage("adrA=[ "&decimal(n)&" ]"); fi enddef;
def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("adrB=[ "&decimal(n)&" ]"); fi enddef;
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_skeleton=
+ begingroup
+ save posBs,posBe,nC;
+ pair posBs,posBe;
adrA:=adrB:=cntA:=cntB:=angT:=adrS:=f_end:=f_bra:=rotT:=f_term:=f_at:=0;
envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=stkM[0]:=0; lineT:=si;
- angA[0]:=angB[0]:=ang_br[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
+ angA[0]:=angB[0]:=angX[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
for i=0 upto 5: stkA[i]:=stkB[i]:=0; endfor
- %----------------------------------------------------------------------------------------------
+ %-----------------------------------------------------------------------------------------------
for i=1 upto cntD[0]:
nC:=comD[0][i]; par:=parD[0][i];
if nC=_push: if par=1: stkM[adrS]:=envB; adrS:=adrS+1; stkA[adrS]:=adrA:=cntA;
stkB[adrS]:=adrB:=cntB;
- ef par=0: temp_len:=bondL;
- ef par=2: stkA[adrS+1]:=cntA; stkB[adrS+1]:=cntB;
- fi
- ef nC=_pop: if par=1: adrS:=adrS-1; adrA:=stkA[adrS]; adrB:=stkB[adrS]; envB:=stkM[adrS];
- ef par=0: temp_len:=bondL;
- ef par=2: stkA[adrS+1]:=0;
- fi
+ ef par=0: temp_len:=bondL;
+ ef par=2: stkA[adrS+1]:=cntA; stkB[adrS+1]:=cntB;
+ fi
+ ef nC=_pop: if par=1: adrS:=adrS-1; adrA:=stkA[adrS]; adrB:=stkB[adrS]; envB:=stkM[adrS];
+ ef par=0: temp_len:=bondL;
+ ef par=2: stkA[adrS+1]:=0;
+ fi
ef nC=_jp_bond: termB; tempB:=getB(par); posBs:=posA[sB[tempB]];
angT:=angB[tempB]; f_bra:=1; rotT:=0;
ef nC=_jp_atom: termB; adrT:=getA(par); posBs:=posA[adrT];
- angT:=ang_br[adrT]; f_bra:=1; rotT:=0;
+ angT:=angX[adrT]; f_bra:=1; rotT:=0;
ef nC=_jp_atom_abs: adrT:=par; posBs:=posA[adrT];
- angT:=ang_br[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
+ angT:=angX[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
ef nC=_adj_ang: if (angT<40)or(angT>320): angT:=0; ef angT<140: angT:=90;
ef angT<220: angT:=180; else: angT:=270; fi
ef nC=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
@@ -851,27 +882,34 @@ def proc_skeleton=
ef nC=_term: termB;
fi
endfor
+ endgroup
enddef;
%-------------------------------------------------------------------------------------------------
def add_bond(expr ROT)=
- if ROT=_arg_ang: nA:=proc_env(angT,envB,60,-60); else: nA:=ROT; fi
+ begingroup
+ save nA,nB;
+ if ROT=_arg_ang: nA:=proc_env(angT,envB); else: nA:=ROT; fi
if f_bra=0:
adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT;
- if nA>=0: ang_br[cntA]:=angT+nA/2-90; else: ang_br[cntA]:=angT+nA/2+90; fi
+ angX[cntA]:=(angT+nA/2+iif(nA>=0,-90,90)) mod 360;
else: f_bra:=0;
fi
angB[cntB+1]:=angT:=(angT+nA) mod 360;
if f_end=0:
if lenB[cntB+1]=_size_a: posBe:=sfB(posBs,atom_wd,angT);
else:
- nA:=lenB[cntB+1]; glu:=0; if nA<0: nA:=-nA; glu_c(adrT); glu_c(cntA+1); fi
- posBe:=sfB(posBs,nA*bond_len+glu,angT);
+ nA:=lenB[cntB+1];
+ if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA);
+ else: nB:=0;
+ fi
+ posBe:=sfB(posBs,nA*bond_len+nB,angT);
fi
posA[cntA+1]:=posBe; f_term:=0;
else:
f_end:=0; f_term:=1;
fi
cntB:=cntB+1; posBs:=posBe;
+ endgroup
enddef;
%==================================================================================================
vardef getA(expr ADR)=
@@ -896,162 +934,156 @@ enddef;
%--------------------------------------------------------------------------------------------------
def termB=
if f_term=0:
- if f_bra=0: cntA:=cntA+1; ang_br[cntA]:=angT; else:f_bra:=0; fi
+ if f_bra=0: cntA:=cntA+1; angX[cntA]:=angT mod 360; else:f_bra:=0; fi
f_term:=1;
fi
enddef;
%--------------------------------------------------------------------------------------------------
def proc_cyc(expr ADR)= add_bond(angle(posA[ADR]-posBs)-angT); enddef;
%--------------------------------------------------------------------------------------------------
-def glu_c(expr NUM)=
+vardef glu_atom(expr NUM)=
+ save nB,nC;
if numS[NUM]<>0:
- nB:=angT mod 90;
- nC:=0.5tbl_str_wd[numS[NUM]]*atom_wd;
- if nB<45: glu:=glu+((sind(nB)*nC)++nC);
- else: glu:=glu+((cosd(nB)*.5atom_wd)++.5atom_wd);
- fi
+ nB:=angT mod 90; nC:=0.5atom_wd;
+ (iif(nB<45,sind(nB),cosd(nB))*nC)++nC
+ else: 0
fi
enddef;
%--------------------------------------------------------------------------------------------------
-vardef proc_env(expr ANG,ENV,CCW,CWS)=
+vardef proc_env(expr ANG,ENV)=
+ save nA,nCW,nCC;
+ nCC:=60; nCW:=-nCC;
nA:=(ANG mod 360);
if ENV>=sub_emb_start:
parD[ENV][cntB-temp_cntB]
else:
- if ENV=hz: if nA=0:CCW ef nA<=90:CWS ef nA<=180:CCW ef nA<270:CWS else:CCW fi
- ef ENV=vt: if nA=0:CWS ef nA<90:CCW ef nA<=180:CWS ef nA<=271:CCW else:CWS fi
+ if ENV=hz: if nA=0:nCC ef nA<=90:nCW ef nA<=180:nCC ef nA<270:nCW else:nCC fi
+ ef ENV=vt: if nA=0:nCW ef nA<90:nCC ef nA<=180:nCW ef nA<=270:nCC else:nCW fi
ef (ENV>=-180)and(ENV<=180): ENV
fi
fi
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def draw_atom(expr NUM,POS,ANG,STR,WD)=
+def draw_atom(expr NUM)=
begingroup
- save pA,pT,pC,sB,dx,nB,nC,nE;
- string sB;
- pair pA,pT;
- picture pC;
+ save slen,f_wd,f_ht,r_ff,pA,pB,bA,sA,sB,dx,nA,nB,nC,nD;
+ string sA,sB;
+ pair pA,pB;
+ picture bA;
%----------------------------------------------------------------------------------------------
- if ((ANG mod 360)<=90+1)or((ANG mod 360)>=270-1): dx:=1; else: dx:=-1; fi
- pT:=POS-(0.5atom_wd*dx*WD,0.5atom_wd);
- nE:=nC:=0;
- for i=0 upto length(STR)-1:
- sB:=pic_c(i,STR); nB:=ASCII(sB);
- if dx<0: if nB=par_s: k:=i+1; nC:=1; forever: exitif pic_c(i+(incr nC),STR)="}";endfor fi
- if nC>0: sB:=pic_c(k+(decr nC),STR); nB:=ASCII(sB); fi
+ sA:=strD[numS[NUM]]; slen:=length(sA)-1;
+ nA:=angX[NUM]; dxA[NUM]:=dx:=iif((nA<=90)or(nA>=270),1,-1);
+ wdA[NUM]:=nC:=0; pB:=(0,0);
+ pA:=posA[NUM]-(.5atom_wd*dx,.5atom_wd);
+ if (atomfont<>"draw")and(f_MP=1):
+ bA:="C" infont atomfont;
+ r_ff:=atom_wd/(ypart(ulcorner bA)-ypart(llcorner bA));
+ fi
+ for i=0 upto slen:
+ if nC=0:
+ sB:=pic_c(i,sA);
+ if (dx=-1)and(sB="{"):
+ nD:=i+1; nC:=0; for j=nD upto slen: nC:=nC+1; exitif pic_c(j,sA)="}"; endfor
+ fi
+ else: nC:=nC-1; sB:=pic_c(nD+nC,sA);
fi
- if nB=score_u: if nE=0: nE:=-.5; else: nE:=0; fi;
- ef nB=hat: if nE=0: nE:= .5; else: nE:=0; fi;
- ef (nB<>par_s)and(nB<>par_e):
- nA:=atom_wd*tbl_char_wd[nB];
+ if sB="_": pB:=iif(pB=(0,0),(0,-.5atom_wd),(0,0));
+ elseif sB="^": pB:=iif(pB=(0,0),(0, .5atom_wd),(0,0));
+ elseif (sB<>"{")and(sB<>"}"):
if (atomfont<>"draw")and(f_MP=1):
- pC:=sB infont atomfont scaled (atom_wd/atomfontsize);
- if dx=-1: pA:=pT-(lrcorner pC-llcorner pC)+(0,nE*atom_wd);
- else: pA:=pT+(0,nE*atom_wd);
- fi
- if (sw_numberA>=1)or(sw_numberB>=1):
- erase fill (llcorner pC--lrcorner pC--urcorner pC--ulcorner pC--cycle) shifted pA;
- fi
- addto currentpicture also pC shifted pA Cp(colorA[NUM]);
- if sw_atom_frame=1:
- draw ((llcorner pC--lrcorner pC--urcorner pC--ulcorner pC--cycle) shifted pA)
- withpen pencircle scaled 0.01pt;
- fi
- pT:=pT+(lrcorner pC-llcorner pC)*dx;
+ bA:=sB infont atomfont;
+ f_wd:=(xpart(lrcorner bA)-xpart(llcorner bA))*r_ff;
+ f_ht:=(ypart(urcorner bA)-ypart(llcorner bA))*r_ff;
+ if dx=-1: pA:=pA-(f_wd,0); fi
+ addto currentpicture also bA scaled (r_ff*(1-2ratio_atomgap_atom))
+ shifted (pA+pB+(f_wd*ratio_atomgap_atom,f_ht*ratio_atomgap_atom)) Cp(colorA[NUM]);
+ if sw_atom_frame=1: draw_frame(pA+pB,f_wd,f_ht,thickness_atom_frame); fi
+ if dx=1: pA:=pA+(f_wd,0); fi
else:
- if dx=-1: pA:=pT+(-nA,nE*atom_wd); else: pA:=pT+(0,nE*atom_wd); fi
- if (sw_numberA>=1)or(sw_numberB>=1):
- erase fill unitsquare xscaled nA yscaled atom_wd shifted pA;
- fi
- draw_char(sB,pA,atom_wd,bond_pen_wd*ratio_char_bond,NUM);
- if sw_atom_frame=1: draw_frame(pA,nA,atom_wd,0.1pt); fi
- pT:=pT+(nA*dx,0);
+ f_wd:=atom_wd*tbl_char_wd[ASCII(sB)];
+ if dx=-1: pA:=pA-(f_wd,0); fi
+ draw_char(sB,pA+pB,atom_wd,bond_pen_wd*ratio_char_bond,NUM);
+ if sw_atom_frame=1: draw_frame(pA+pB,f_wd,atom_wd,thickness_atom_frame); fi
+ if dx=1: pA:=pA+(f_wd,0); fi
fi
- fi
+ wdA[NUM]:=wdA[NUM]+f_wd;
+ fi
endfor
endgroup
enddef;
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-def draw_bond(expr NN,BP,EP,ANG,LN)=
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+def draw_bond(expr NUM)=
begingroup
- save ww,ap,am,hpt,Ls,Le,pA,pB,pC,pT,nB,nC,nL;
- pair Ls,Le;
- path pA,pB,pC,pT;
- %----------------------------------------------------------------------------------------------
- nL:=LN;
- nC:=length(posA[EP]-posA[BP]);
- if (nC>0)and(nL<>0):
- ww:=wedge_wd; hpt:=.5bond_pen_wd; ap:=ANG+90; am:=ANG-90;
- if sw_numberB>=1: clipping(0,0,posA[BP],posA[EP],nC);
- else: clipping(numS[BP],numS[EP],posA[BP],posA[EP],nC); fi
- pickup pencircle scaled bond_pen_wd;
- if known colorB[NN]: nB:=colorB[NN]; fi
- %---------------------------------------------------------------------------------------------
- if (nL=si)or(sw_bond_single=1): draw pA Cp(nB);
- ef nL=dl: draw pA Cp(nB); draw sfB(pC,bondgap,ap) Cp(nB);
- ef nL=dr: draw pA Cp(nB); draw sfB(pC,bondgap,am) Cp(nB);
- ef nL=dm: draw sfB(pB,bondgap/1.75,ap) Cp(nB); draw sfB(pB,bondgap/1.75,am) Cp(nB);
- ef nL=db: if ((ANG-ang_br[BP]) mod 360)<=180: nA:=ap; else: nA:=am; fi
- draw pA Cp(nB); draw sfB(pC,bondgap,nA) Cp(nB);
- ef nL=tm: draw pA Cp(nB);draw sfB(pA,bondgap,ap) Cp(nB); draw sfB(pA,bondgap,am) Cp(nB);
- ef nL=wf: fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle;
- ef nL=wb: fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle;
- ef nL=bd: draw pA withpen penrazor rotated ap scaled bondgap Cp(nB);
- ef nL=bz: bz_put(sfB(Ls,ww,ap),sfB(Le,ww,ap),sfB(Ls,ww,am),sfB(Le,ww,am),nB);
- ef nL=zf: wz_put(Ls,sfB(Le,ww,ap),sfB(Le,ww,am),nB);
- ef nL=zb: wz_put(Le,sfB(Ls,ww,am),sfB(Ls,ww,ap),nB);
- ef nL=dt: for i=0 step .75zebra_gap/length(Le-Ls) until 1: drawdot i[Ls,Le]; endfor
- ef nL=wv: nB:=3bond_pen_wd; nA:=nB/length(Le-Ls);
- draw Le for i=1 upto 1/nA:
- if odd(i): ..controls(((i-.5)*nA)[sfB(Le,nB,ap),sfB(Ls,nB,ap)])
- else: ..controls(((i-.5)*nA)[sfB(Le,nB,am),sfB(Ls,nB,am)]) fi
- ..(i*nA)[Le,Ls] endfor ..Ls;
- ef nL=vf: draw pA Cp(nB);draw sfB(Le,bondgap,ANG-150)--Le--sfB(Le,bondgap,ANG+150) Cp(nB);
- ef nL=vb: draw pA Cp(nB);draw sfB(Ls,bondgap,ANG-30)--Ls--sfB(Ls,bondgap,ANG+30) Cp(nB);
- ef nL=si_: erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 0.8bondgap; draw pA Cp(nB);
- ef nL=wf_: erase fill sfB(0.15[Ls,Le],.5ww,ap)--sfB(0.15[Ls,Le],.5ww,am)--
- sfB(0.85[Ls,Le],1.3ww,am)--sfB(0.85[Ls,Le],1.3ww,ap)--cycle;
- fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle;
- ef nL=wb_: erase fill sfB(0.15[Ls,Le],1.3ww,ap)--sfB(0.15[Ls,Le],1.3ww,am)--
- sfB(0.85[Ls,Le],.5ww,am)--sfB(0.85[Ls,Le],.5ww,ap)--cycle;
- fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle;
- ef nL=bd_: erase draw 0.15[Ls,Le]--0.85[Ls,Le] wpcs 1.6bondgap;
- draw pA withpen penrazor rotated ap scaled bondgap Cp(nB);
- fi
- if (sw_numberB>=1)and(NN>=numberB_start)and(NN<=numberB_end):
- if sw_numberB=2: nB:=NN-numberB_start+1;
- ef sw_numberB=3: if numberB_end<cntB: nB:=numberB_end-NN+1; else: nB:=cntB-NN+1; fi
- else: nB:=NN; fi
- draw_atom(NN,.5[posA[BP],posA[EP]],0,decimal(nB),1); fi
+ save ww,ap,am,ang,col,len,Ls,Le,nA,nB,nC,nD,nL,nS,nE,pA,zA,zL,wpcs;
+ pair pA,Ls,Le;
+ path zA,zL;
+ def wpcs expr n= withpen pencircle scaled n enddef;
+ %------------------------------------------------------------------------------------------------
+ nL:=lineB[NUM]; ang:=angB[NUM]; nS:=sB[NUM]; nE:=eB[NUM]; col:=colorB[NUM];
+ zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=ang+90; am:=ang-90;
+ %------------------------------------------------------------------------------------------------
+ if (numS[nS]=0)and(numS[nE]=0)or(sw_numberA=1)or(sw_numberB=1):
+ Ls:=posA[nS]; Le:=posA[nE]; pA:=(.1,.9);
+ ef numS[nS]=0: Le:=zL intersectionpoint frame_str(nE); Ls:=posA[nS]; pA:=(.15,1);
+ ef numS[nE]=0: Ls:=zL intersectionpoint frame_str(nS); Le:=posA[nE]; pA:=(0,.85);
+ else: Ls:=zL intersectionpoint frame_str(nS); Le:=zL intersectionpoint frame_str(nE); pA:=(0,1);
+ fi
+ zA:=Ls--Le; len:=length(Le-Ls);
+ %------------------------------------------------------------------------------------------------
+ pickup pencircle scaled bond_pen_wd;
+ if (nL=si)or(sw_bond_single=1): draw zA Cp(col);
+ ef nL=dl: draw zA Cp(col); draw sfB(subpath pA of zA,bondgap,ap) Cp(col);
+ ef nL=dr: draw zA Cp(col); draw sfB(subpath pA of zA,bondgap,am) Cp(col);
+ ef nL=dm: draw sfB(zA,bondgap/1.75,ap) Cp(col); draw sfB(zA,bondgap/1.75,am) Cp(col);
+ ef nL=db: nA:=iif(((ang-angX[nS]) mod 360)<=180,ap,am);
+ draw zA Cp(col); draw sfB(subpath pA of zA,bondgap,nA) Cp(col);
+ ef nL=tm: draw zA Cp(col);draw sfB(zA,bondgap,ap) Cp(col); draw sfB(zA,bondgap,am) Cp(col);
+ ef nL=wf: fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle Cp(col);
+ ef nL=wb: fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle Cp(col);
+ ef nL=bd: draw zA withpen penrazor rotated ap scaled bondgap Cp(col);
+ ef nL=bz: bz_put(sfB(Ls,ww,ap),sfB(Le,ww,ap),sfB(Ls,ww,am),sfB(Le,ww,am));
+ ef nL=zf: wz_put(Ls,sfB(Le,ww,ap),sfB(Le,ww,am));
+ ef nL=zb: wz_put(Le,sfB(Ls,ww,am),sfB(Ls,ww,ap));
+ ef nL=dt: for i=0 step .75zebra_gap/len until 1: drawdot i[Ls,Le] Cp(col); endfor
+ ef nL=wv: nA:=3bond_pen_wd; nB:=len/nA;
+ draw Le for i=1 upto nB:
+ ..controls(((i-.5)/nB)[sfB(Le,nA,iif(odd(i),ap,am)),sfB(Ls,nA,iif(odd(i),ap,am))])
+ ..(i/nB)[Le,Ls] endfor ..Ls Cp(col);
+ ef nL=vf: draw zA Cp(col);draw sfB(Le,bondgap,ang-150)--Le--sfB(Le,bondgap,ang+150) Cp(col);
+ ef nL=vb: draw zA Cp(col);draw sfB(Ls,bondgap,ang-30)--Ls--sfB(Ls,bondgap,ang+30) Cp(col);
+ ef nL=si_: erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap; draw zA Cp(col);
+ ef nL=wf_: erase draw subpath (0.15,0.85) of (Ls--sfB(Le,ww,am)) wpcs 0.8bondgap;
+ erase draw subpath (0.15,0.85) of (Ls--sfB(Le,ww,ap)) wpcs 0.8bondgap;
+ fill Ls--sfB(Le,ww,am)--sfB(Le,ww,ap)--cycle Cp(col);
+ ef nL=wb_: erase draw subpath (0.15,0.85) of (sfB(Ls,ww,am)--Le) wpcs 0.8bondgap;
+ erase draw subpath (0.15,0.85) of (sfB(Ls,ww,ap)--Le) wpcs 0.8bondgap;
+ fill sfB(Ls,ww,am)--Le--sfB(Ls,ww,ap)--cycle Cp(col);
+ ef nL=bd_: erase draw subpath(0.15,0.85) of zA wpcs 1.6bondgap;
+ draw zA withpen penrazor rotated ap scaled bondgap Cp(col);
fi
endgroup
enddef;
%------------------------------------------------------------------------------------------------
-def wpcs expr n= withpen pencircle scaled n enddef;
-def wpss expr n= withpen pensquare scaled n enddef;
-def sqr(expr WD,HT)= ((0,0)--(WD,0)--(WD,HT)--(0,HT)--cycle) enddef;
-def sfB(expr p,l,r)= p shifted ((l,0) rotated r) enddef;
-def wz_put(expr PA,PB,PD,CL)= nC:=length(Le-Ls);
- for i=0 upto nC/zebra_gap:
- nA:=zebra_gap*i/nC; nD:=(zebra_gap*i+ratio_zebra_black*zebra_gap)/nC;
- if nD>((nC-zebra_gap)/nC): nD:=1; fi
- fill nA[PB,PA]--nA[PD,PA]--nD[PD,PA]--nD[PB,PA]--cycle Cp(CL); endfor enddef;
-def bz_put(expr PA,PB,PC,PD,CL)= nC:=length(Le-Ls);
- for i=0 upto nC/zebra_gap:
- nA:=zebra_gap*i/nC; nD:=(zebra_gap*i+ratio_zebra_black*zebra_gap)/nC;
- fill nA[PB,PA]--nA[PD,PC]--nD[PD,PC]--nD[PB,PA]--cycle Cp(CL); endfor enddef;
-def cut_off(expr p,w,h,s)=
- p intersectionpoint sqr(w+.1h,1.1h) shifted (s-(.5(w+.1h),.5(1.1h))); enddef;
-def clipping(expr SA,SB,PA,PB,LEN)=
- pT:=PA--PB; nA:=0.6atom_wd/LEN;
- if (SA=0)and(SB=0): Ls:=PA; Le:=PB; pA:=pB:=pT; pC:=0.1[PA,PB]--0.1[PB,PA];
- ef SA=0: Ls:=PA; Le:=cut_off(pT,atom_wd*tbl_str_wd[SB],atom_wd,PB);
- pA:=Ls--Le; pB:=Ls--nA[PB,PA]; pC:=0.1[PA,PB]--Le;
- ef SB=0: Ls:= cut_off(pT,atom_wd*tbl_str_wd[SA],atom_wd,PA); Le:=PB;
- pA:=Ls--Le; pB:=nA[PA,PB]--Le; pC:=Ls--(0.1)[PB,PA];
- else: Ls:=cut_off(pT,atom_wd*tbl_str_wd[SA],atom_wd,PA);
- Le:=cut_off(pT,atom_wd*tbl_str_wd[SB],atom_wd,PB);
- pB:=nA[PA,PB]--nA[PB,PA]; pC:=pA:=Ls--Le; fi
+def wz_put(expr PA,PB,PD)=
+ for i=0 upto len/zebra_gap:
+ nA:=zebra_gap*i/len; nD:=(zebra_gap*i+ratio_zebra_black*zebra_gap)/len;
+ if nD>((len-zebra_gap)/len): nD:=1; fi
+ fill nA[PB,PA]--nA[PD,PA]--nD[PD,PA]--nD[PB,PA]--cycle Cp(col);
+ endfor
+enddef;
+%------------------------------------------------------------------------------------------------
+def bz_put(expr PA,PB,PC,PD)=
+ for i=0 upto len/zebra_gap:
+ nA:=zebra_gap*i/len; nD:=(zebra_gap*i+ratio_zebra_black*zebra_gap)/len;
+ fill nA[PB,PA]--nA[PD,PC]--nD[PD,PC]--nD[PB,PA]--cycle Cp(col);
+ endfor
+enddef;
+%------------------------------------------------------------------------------------------------
+vardef frame_str(expr NUM)=
+ save nA,nB;
+ nA:=1.12atom_wd; nB:=wdA[NUM]+.12atom_wd;
+ ((0,0)--(nB,0)--(nB,nA)--(0,nA)--cycle) shifted
+ (posA[NUM]-(.5nA+iif((dxA[NUM]=-1)and(wdA[NUM]>atom_wd),nB-nA,0),.5nA))
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def ring expr n= <((-180 DIV n)-90),(_chg_len,0),
@@ -1126,8 +1158,8 @@ char_size_set( .4)( 1)(".,:;'`^");
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_char(expr CHR,POS,WD,PEN,NUM)=
begingroup
-save Z,aW,aH,fW,fH,hW,hW,hH,fP,hP,pathO,pathOh,pos,dw,dwh,dwv,cdw,ppcs,sbp,sC;
-path pathO,pathOh;
+save Z,aW,aH,fW,fH,hW,hW,hH,fP,hP,zO,zOh,pos,dw,dwh,dwv,cdw,ppcs,sbp,sC;
+path zO,zOh;
string sC;
pair Z[],pos;
%-------------------------------------------------------------------------------------------------
@@ -1148,18 +1180,18 @@ fW:=aW-hP; hW:=.5aW; fH:=aH-hP; hH:=.5aH;
Z01:=( 0,hP); Z02:=(hP, 0); Z03:=(hP,hP); Z04:=(aW,hP); Z05:=(fW, 0); Z06:=(hW,aH); Z07:=(hW, 0);
Z08:=( 0,hH); Z09:=(hP,hH); Z10:=(fW,hH); Z11:=(hW,aW); Z12:=( 0,fH); Z13:=(hP,fH); Z14:=(hW,fH);
Z15:=(fW,aH); Z16:=(aW,fH); Z17:=(aW,hH); Z18:=(hP,aH); Z19:=(hW,hP); Z20:=(hW,hH); Z21:=(fW,hP);
-pathO:=Z10..(.8aW,fH)..tension 1.5..(.2aW,fH)..Z09..(.2aW,hP)..tension 1.5..(.8aW,hP)..cycle;
-pathOh:=(hP,.25aH)..Z19..(fW,.25aH)..Z20..cycle;
+zO:=Z10..(.8aW,fH)..tension 1.5..(.2aW,fH)..Z09..(.2aW,hP)..tension 1.5..(.8aW,hP)..cycle;
+zOh:=(hP,.25aH)..Z19..(fW,.25aH)..Z20..cycle;
%-------------------------------------------------------------------------------------------------
ppcs fP;
if sC="A": dwvs(1.14) Z02--Z06--Z05; dw .33[Z02,Z06]--.33[Z05,Z06];
ef sC="B": dw Z13--Z14{right}..(.9fH,.75aH)..{left}Z20--Z09--Z20{right}..(.9fH,.25aH)..
{left}Z19--Z03; dwv Z02--Z18;
-ef sC="C": cdw sbp(.05,.95)pathO;
+ef sC="C": cdw sbp(.05,.95)zO;
ef sC="D": dw Z13--Z14..Z10..Z19--Z03; dwv Z02--Z18;
ef sC="E": pickup pensquare scaled fP; dw Z21--Z03--Z13--(fW,fH); dw Z09--Z10;
ef sC="F": dwh Z12--Z16; dwh (0,.45aH)--(fW,.45aH); dw Z02--Z13;
-ef sC="G": cdw sbp(.06,.97)pathO; dwh bot Z20-- bot Z17;
+ef sC="G": cdw sbp(.06,.97)zO; dwh bot Z20-- bot Z17;
ef sC="H": dwv Z02--Z18; dw Z09--Z10; dwv Z05--Z15;
ef sC="I": dwv Z19--Z14; dwh (hW-fP,hP)--(hW+fP,hP); dwh (hW-fP,fH)--(hW+fP,fH);
ef sC="J": cdw Z09..(hP,.4aH){down}..{right}Z19{right}..{up}(fW,.4aH)..Z15;
@@ -1167,12 +1199,12 @@ ef sC="K": cdw Z02--Z18; cdw .5[.45[Z02,Z18],Z16]--Z05; cdw .45[Z02,Z18]--Z16;
ef sC="L": dwh Z04--Z01; dwv Z02--Z18;
ef sC="M": dwv Z02--Z18; dwvs(1.14) Z18--Z19--Z15; dwv Z15--Z05;
ef sC="N": dwv Z02--Z18; dwv Z05--Z15; dwvs(1.4) (1.4hP,aH)--(aW-1.4hP,0);
-ef sC="O": dw pathO;
+ef sC="O": dw zO;
ef sC="P": dwv Z02--Z18; dw Z13--(.3aW,fH){right}..(fW,.7aH)..{left}(.3aW,.44aH)..(hP,.44aH);
-ef sC="Q": dw pathO; dw (.6aW,.4aH)--Z05;
+ef sC="Q": dw zO; dw (.6aW,.4aH)--Z05;
ef sC="R": dwv Z02--Z18; dw Z13--(.3aW,fH){right}..(fW,.7aH)..{left}(.3aW,.44aH)..(hP,.44aH);
cdw Z05{up}..{left}(hW,.44aH);
-ef sC="S": cdw sbp(.05,.45)pathO; cdw sbp(.55,.95)pathO; dw (fW,.3aH){up}..{up}(hP,.7aH);
+ef sC="S": cdw sbp(.05,.45)zO; cdw sbp(.55,.95)zO; dw (fW,.3aH){up}..{up}(hP,.7aH);
ef sC="T": dwh Z12--Z16; dwv .5[Z12,Z16]--Z07;
ef sC="U": cdw Z18..Z09{down}..{right}Z19{right}..{up}Z10..Z15;
ef sC="V": dwvs(1.2) Z18--Z07--Z15;
@@ -1199,7 +1231,7 @@ ef sC="o": dw Z19..Z10..Z14..Z09..cycle;
ef sC="p": dw Z19..Z10..Z11..Z09..cycle; dwv (hP,.7aH)--(hP,-.3aH);
ef sC="q": dw Z19..Z10..Z11..Z09..cycle; dwv (fW,.7aH)--(fW,-.3aH);
ef sC="r": cdw (sbp(.35,.72)Z19..Z10..Z14..Z09..cycle) shifted(0,-fP); dwv Z02--Z18;
-ef sC="s": cdw sbp(.05,.45)pathO; cdw sbp(.55,.95)pathO; dw (fW,.3aH){up}..{up}(hP,.7aH);
+ef sC="s": cdw sbp(.05,.45)zO; cdw sbp(.55,.95)zO; dw (fW,.3aH){up}..{up}(hP,.7aH);
ef sC="t": dwv Z07--Z06; dwh (0,.66aH)--(aW,.66aH);
ef sC="u": cdw Z18..(hP,.55aH){down}..Z19..(fW,.55aH){up}..Z15; dwv Z15--Z05;
ef sC="v": dwv Z18--Z07--Z15;
@@ -1210,13 +1242,13 @@ ef sC="z": dwh Z12--Z16; dwvs(1.4) (1.4hP,fP)--(aW-1.4hP,aH-fP); dwh Z01--Z04;
ef sC="0": dw Z09...Z14...Z10...Z19...cycle;
ef sC="1": dwv Z07--Z06--(hW-hP,fH)--(hW-hP,aH-2.5hP);
ef sC="2": cdw sbp(0,.71)(hP,1.3hP)--(fW,.55aH)..Z14..(hP,.5aH)..(hW,.27aH); dwh Z04--Z01;
-ef sC="3": cdw sbp(0,.77)pathOh; cdw sbp(.23,.95)pathOh shifted (0,.5aH-hP); dwh (.3aW,hH)--Z20;
+ef sC="3": cdw sbp(0,.77)zOh; cdw sbp(.23,.95)zOh shifted (0,.5aH-hP); dwh (.3aW,hH)--Z20;
ef sC="4": dwh (0,.3aH)--(aW,.3aH); dwv (.7aW,0)--(.7aW,aH)--(1.2hP,.3aH+hP);
ef sC="5": dwh Z12--Z16; dwv Z13--(hP,.49aH); cdw (.5hP,.15aH)..(.65aW,1.3hP)..(fW,.3aH)..
(hW,.6aH)..(.6hP,.53aH);
ef sC="6": dw Z19..(fW,.5fW)..(hW,fW)..(hP,.5fW)..cycle; cdw (hP,.4aH)--Z06;
ef sC="7": dwh (0,.fH)--Z16; dwvs(1.2) (aW-1.2hP,aH-fP)--(.4aW,0);
-ef sC="8": dw pathOh; dw (hP,.75aH)...Z14...(fW,.75aH)...Z20...cycle;
+ef sC="8": dw zOh; dw (hP,.75aH)...Z14...(fW,.75aH)...Z20...cycle;
ef sC="9": dw (Z19..(fW,.5fW)..(hW,fW)..(hP,.5fW)..cycle) shifted (0,.32aH); cdw (fW,.6aH)--Z07;
ef sC=" ":
ef sC=".": ppcs 1.4fP; dw Z19;
@@ -1338,7 +1370,7 @@ def proc_calc_out=
if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi
endfor
Bcnt[i]:=bond_cnt;
- if strD[numS[i]]="": strD[numS[i]]:="C"; fi
+ if numS[i]=0: strD[numS[i]]:="C"; fi
if (strD[numS[i]]="C")and(bond_cnt<4):
hideH[i]:=4-bond_cnt; cnt_hide_H:=cnt_hide_H+hideH[i]; else: hideH[i]:=0;
fi
@@ -1377,9 +1409,9 @@ def proc_calc_out=
endfor
cal_MI:=substring (0,10) of decimal(MI_num);
cal_MW:=substring (0,8) of decimal(MW_num);
- if sw_aux_out=1: proc_auxfile_out; fi
- if sw_rep_out=1: proc_report_out; fi
- if sw_mol_out>=1: proc_mol_out; fi
+ if sw_aux_out=1: proc_auxfile_out; fi
+ if sw_rep_out=1: proc_report_out; fi
+ if sw_mol_out>=1: proc_mol_out; fi
endgroup
enddef;
%==================================================================================================
@@ -1390,6 +1422,7 @@ enddef;
%==================================================================================================
def proc_auxfile_out=
message "["&decimal(char_num)&"]:"&inf_EN;
+ out_file_name:=out_file_aux;
for i=1 upto aux_max: exitif tag[i]="";
if i=1: printf "" else: &aux_delimiter fi if sw_auxfix=0: &tag[i]&":" fi &
if string scantokens(var[i]): scantokens(var[i])
@@ -1404,43 +1437,45 @@ vardef round_auto(expr n)=
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 "["&decimal(char_num)&"]:"&inf_EN;
+ out_file_name:=out_file_rep;
+ printf "------------------------------------------------------------------";
+ printf " Molecular name = "& inf_EN;
+ printf " Warnings = "&fdr(3)(warning_cnt)&" / Expanded command = "&decimal(cntD[0]);
+ printf " Width * Height = " & fdr(10)(mol_wd)&" * "&fdr(10)(mol_ht);
+ printf " Shift width * height = "& fdr(10)(minX)&" * "&fdr(10)(minY);
+ printf " Bond length = "&fdr(3)(bond_len)&" Atom size = "&fdr(3)(atom_wd);
+ printf " 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 >< hideH >< chg >";
+ printf "------------------------------------------------------------------";
+ printf "< NO. >( x axis , y axis )< atom >< bond >< hideH >< chg >";
for i=1 upto cntA:
- message " A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/bond_len))&" , "&
+ printf " 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]) else: &" " fi
+ &iif(hideH[i]>0,fdr(8)(hideH[i])," ")
if chargeA[i]<>0: &fdr(8)(chargeA[i]) fi;
endfor
- message "------------------------------------------------------------------";
- message "< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>";
+ printf "------------------------------------------------------------------";
+ printf "< 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])&
+ printf " 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 "------------------------------------------------------------------";
- message "<atom>( atom wt )[ mi wt ] < cnt > < sum wt >[ sum mi wt ]";
+ printf "------------------------------------------------------------------";
+ printf "<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]; nB:=tbl_atom_mi[i]/100*sumA[i];
- message " "&
+ printf " "&
fixed_l(5)(stripP(tbl_atom_str[i]))&
"("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&
" * "&fdr(4)(sumA[i])&" = "
@@ -1449,38 +1484,44 @@ def proc_report_out=
fi
fi
endfor
- message " Molecular Weight [Mono Isotopic] = "&
+ printf " Molecular Weight [Mono Isotopic] = "&
fixed_r(12)(cal_MW_str)&"["&fixed_r(12)(cal_MI_str)&"]";
- message "------------------------------------------------------------------";
- message " Weight Calc: " &cal_MW_str &" / Input: "
+ printf "------------------------------------------------------------------";
+ printf " 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: "
- if inf_FM<>"": &inf_FM&" / "& if inf_FM=cal_FM: "MACTCH" else: "NOT MACTCH" fi fi;
- message "==================================================================";
+ printf " Fomula Calc: "&cal_FM&" / Input: "
+ if inf_FM<>"": &inf_FM&" / "& iif(inf_FM=cal_FM,"MACTCH","NOT MACTCH") fi;
+ printf "==================================================================";
enddef;
%==================================================================================================
def proc_mol_out=
begingroup
- save chg_cnt,chg_atm,chg_chg;
- numeric chg_atm,chg_chg;
- chg_cnt:=0;
- %-V2000------------------------------------------------------------------------------------------
- if sw_mol_out=1:
- mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&inf_EN&".mol";
- printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]); printf "";
+ save chg_cnt,chg_atm,chg_chg,nA,nB;
+ nA:=nB:=chg_cnt:=0;
+ message "["&decimal(char_num)&"]:"&inf_EN;
+ out_file_name:=out_file_mol;
+ if sw_mol_out<=2:
+ out_file_name:=out_file_mol;
+ if sw_mol_out=1: proc_vdk;
+ elseif sw_mol_out=2: proc_vtk;
+ fi
+ fi
+ endgroup
+enddef;
+%-V2000------------------------------------------------------------------------------------------
+def proc_vdk=
+ printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]);
+ printf "";
printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000";
for i=1 upto cntA:
printf fdr(10)(xpart(posA[i])/bond_len)& fdr(10)(ypart(posA[i])/bond_len)&
fdr(10)(0)&" "&fixed_l(2)(stripP(strD[numS[i]]))&" 0 0 0 0";
if chargeA[i]<>0: chg_atm[incr chg_cnt]:=i; chg_chg[chg_cnt]:=chargeA[i]; fi
endfor
- for i=1 upto cntB: if lineB[i]<>0:
- if (lineB[i]=dl)or(lineB[i]=dr)or(lineB[i]=dm): nA:=2;
- ef lineB[i]=tm: nA:=3;
- ef (lineB[i]=wf)or(lineB[i]=zb)or(lineB[i]=bd): nB:=1;
- ef (lineB[i]=zf)or(lineB[i]=wb)or(lineB[i]=dt): nB:=6;
- ef lineB[i]=wv: nB:=4; else: nA:=1; nB:=0; fi
- printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(nA)&fdr(3)(nB)&" 0 0";
+ for i=1 upto cntB:
+ if lineB[i]<>0:
+ proc_bond_class(lineB[i]);
+ printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(nA)&fdr(3)(nB)&" 0 0";
fi
endfor
if chg_cnt>0:
@@ -1488,10 +1529,11 @@ def proc_mol_out=
for i=1 upto chg_cnt: &fdr(4)(chg_atm[i])&fdr(4)(chg_chg[i]) endfor;
fi
printf "M END";
- %-V3000-----------------------------------------------------------------------------------------
- elseif sw_mol_out=2:
- mp_log_name:=jobname&"-"&fit_zero(char_num)&decimal(char_num)&"-"&inf_EN&".mol";
- printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]); printf "";
+enddef;
+%-V3000---------------------------------------------------------------------------------------
+def proc_vtk=
+ printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]);
+ printf "";
printf " 0 0 0 0 0 999 V3000";
printf "M V30 BEGIN CTAB";
printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
@@ -1503,19 +1545,26 @@ def proc_mol_out=
endfor
printf "M V30 END ATOM";
printf "M V30 BEGIN BOND";
- for i=1 upto cntB: if lineB[i]<>0:
- if (lineB[i]=dl)or(lineB[i]=dr)or(lineB[i]=dm): nA:=2;
- ef lineB[i]=tm: nA:=3;
- ef (lineB[i]=wf)or(lineB[i]=zb)or(lineB[i]=bd): nB:=1;
- ef (lineB[i]=zf)or(lineB[i]=wb)or(lineB[i]=dt): nB:=6;
- ef lineB[i]=wv: nB:=4; else: nA:=1; nB:=0; fi
- printf "M V30 "&decimal(i)&" "&decimal(nA)&" "&decimal(sB[i])&" "&decimal(eB[i]); fi endfor
+ for i=1 upto cntB:
+ if lineB[i]<>0:
+ proc_bond_class(lineB[i]);
+ printf "M V30 "&decimal(i)&" "&decimal(nA)&" "&decimal(sB[i])&" "&decimal(eB[i]);
+ fi
+ endfor
printf "M V30 END BOND";
printf "M V30 END CTAB";
printf "M END";
- fi
- endgroup
enddef;
%-------------------------------------------------------------------------------------------------
-vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi enddef;
+vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" fi &decimal(n) enddef;
+%-------------------------------------------------------------------------------------------------
+def proc_bond_class(expr n)=
+ if (n=dl)or(n=dr)or(n=dm): nA:=2;
+ ef n=tm: nA:=3;
+ ef (n=wf)or(n=zb)or(n=bd): nB:=1;
+ ef (n=zf)or(n=wb)or(n=dt): nB:=6;
+ ef n=wv: nB:=4;
+ else: nA:=1; nB:=0;
+ fi
+enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
generated by cgit v1.2.3 (git 2.39.1) at 2024-11-12 13:46:27 +0000