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diff --git a/Master/texmf-dist/source/latex/xymtex/fusering.dtx b/Master/texmf-dist/source/latex/xymtex/fusering.dtx new file mode 100644 index 00000000000..a7b6695ad70 --- /dev/null +++ b/Master/texmf-dist/source/latex/xymtex/fusering.dtx @@ -0,0 +1,4575 @@ +% \iffalse meta-comment +%% File: fusering.dtx +% +% Copyright 1998 by Shinsaku Fujita +% +% This file is part of XyMTeX system. +% ------------------------------------- +% +% This file is a part of the macro package ``XyMTeX'' which has been +% designed for typesetting chemical structural formulas. +% +% This file is to be contained in the ``xymtex'' directory which is +% an input directory for TeX. It is a LaTeX optional style file and +% should be used only within LaTeX, because several macros of the file +% are based on LaTeX commands. +% +% For the review of XyMTeX, see +% (1) Shinsaku Fujita, ``Typesetting structural formulas with the text +% formatter TeX/LaTeX'', Computers and Chemistry, in press. +% The following book deals with an application of TeX/LaTeX to +% preparation of manuscripts of chemical fields: +% (2) Shinsaku Fujita, ``LaTeX for Chemists and Biochemists'' +% Tokyo Kagaku Dozin, Tokyo (1993) [in Japanese]. +% +% Copying of this file is authorized only if either +% (1) you make absolutely no changes to your copy, including name and +% directory name; or +% (2) if you do make changes, +% (a) you name it something other than the names included in the +% ``xymtex'' directory and +% (b) you are requested to leave this notice intact. +% This restriction ensures that all standard styles are identical. +% +% Please report any bugs, comments, suggestions, etc. to: +% Shinsaku Fujita, +% Department of Chemistry and Materials Technology, +% Kyoto Institute of Technology, \\ +% Matsugasaki, Sakyoku, Kyoto, 606 Japan +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% +% \fi +% +% \CheckSum{4211} +%% \CharacterTable +%% {Upper-case \A\B\C\D\E\F\G\H\I\J\K\L\M\N\O\P\Q\R\S\T\U\V\W\X\Y\Z +%% Lower-case \a\b\c\d\e\f\g\h\i\j\k\l\m\n\o\p\q\r\s\t\u\v\w\x\y\z +%% Digits \0\1\2\3\4\5\6\7\8\9 +%% Exclamation \! Double quote \" Hash (number) \# +%% Dollar \$ Percent \% Ampersand \& +%% Acute accent \' Left paren \( Right paren \) +%% Asterisk \* Plus \+ Comma \, +%% Minus \- Point \. Solidus \/ +%% Colon \: Semicolon \; Less than \< +%% Equals \= Greater than \> Question mark \? +%% Commercial at \@ Left bracket \[ Backslash \\ +%% Right bracket \] Circumflex \^ Underscore \_ +%% Grave accent \` Left brace \{ Vertical bar \| +%% Right brace \} Tilde \~} +% +% \setcounter{StandardModuleDepth}{1} +% +% \StopEventually{} +% \MakeShortVerb{\|} +% +% \iffalse +% \changes{v2.00}{1998/12/25}{enhanced edition for LaTeX2e} +% \fi +% +% \iffalse +%<*driver> +\NeedsTeXFormat{pLaTeX2e} +% \fi +\ProvidesFile{methylen.dtx}[1998/12/25 v2.00 XyMTeX{} package file] +% \iffalse +\documentclass{ltxdoc} +\GetFileInfo{methylen.dtx} +% +% %%XyMTeX Logo: Definition 2%%% +\def\UPSILON{\char'7} +\def\XyM{X\kern-.30em\smash{% +\raise.50ex\hbox{\UPSILON}}\kern-.30em{M}} +\def\XyMTeX{\XyM\kern-.1em\TeX} +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\title{Fusing Ring Units by {\sffamily fusering.sty} +(\fileversion) of \XyMTeX{}} +\author{Shinsaku Fujita \\ +Department of Chemistry and Materials Technology, \\ +Kyoto Institute of Technology, \\ +Matsugasaki, Sakyoku, Kyoto, 606 Japan +} +\date{\filedate} +% +\begin{document} + \maketitle + \DocInput{fusering.dtx} +\end{document} +%</driver> +% \fi +% +% \section{Introduction}\label{methylen:intro} +% +% \subsection{Options for {\sffamily docstrip}} +% +% \DeleteShortVerb{\|} +% \begin{center} +% \begin{tabular}{|l|l|} +% \hline +% \emph{option} & \emph{function}\\ \hline +% fusering & fusering.sty \\ +% driver & driver for this dtx file \\ +% \hline +% \end{tabular} +% \end{center} +% \MakeShortVerb{\|} +% +% \subsection{Version Information} +% +% \begin{macrocode} +%<*fusering> +\typeout{XyMTeX for Drawing Chemical Structural Formulas. Version 2.00} +\typeout{ -- Released December 25, 1998 by Shinsaku Fujita} +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\def\j@urnalname{methylen} +\def\versi@ndate{December 25, 1998} +\def\versi@nno{ver2.00} +\def\copyrighth@lder{SF} % Shinsaku Fujita +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\typeout{XyMTeX Macro File `\j@urnalname' (\versi@nno) <\versi@ndate>% +\space[\copyrighth@lder]} +% \end{macrocode} +% +% \section{List of commands for fusering.sty} +% +% \begin{verbatim} +% ********************************** +% * fusering.sty: list of commands * +% ********************************** +% +% <Six-membered fused ring units> +% \sixfusev \@sixfusev \sixfuseposv +% \sixfusevi \@sixfusevi \sixfuseposvi +% \sixfuseh \@sixfuseh \sixfuseposh +% \sixfusehi \@sixfusehi \sixfuseposhi +% +% <Five-membered fused ring units> +% \fivefusev \@fivefusev \fivefuseposv +% \fivefusevi \@fivefusevi \fivefuseposvi +% \fivefuseh \@fivefuseh \fivefuseposh +% \fivefusehi \@fivefusehi \fivefuseposhi +% +% <Four-membered fused ring units> +% \fourfuse \@fourfuse \fourfusepos +% +% <Three-membered fused ring units> +% \threefusev \@threefusev \threefuseposv +% \threefusevi \@threefusevi \threefuseposvi +% \threefuseh \@threefuseh \threefuseposh +% \threefusehi \@threefusehi \threefuseposhi + +% \end{verbatim} +% +% \section{Input of basic macros} +% +% To assure the compatibility to \LaTeX{}2.09 (the native mode), +% the commands added by \LaTeXe{} have not been used in the resulting sty +% files ({\sf polymers.sty} for the present case). Hence, the combination +% of |\input| and |\@ifundefined| is used to crossload sty +% files ({\sf chemstr.sty} etc. for the present case) in place of the +% |\RequirePackage| command of \LaTeXe{}. +% +% \begin{macrocode} +% ************************* +% * input of basic macros * +% ************************* +\@ifundefined{setsixringv}{\input chemstr.sty\relax}{} +\@ifundefined{bzdrv}{\input carom.sty\relax}{} +\@ifundefined{hbonde}{\input hetaromh.sty\relax}{} +\@ifundefined{bonde}{\input hetarom.sty\relax}{} +\unitlength=0.1pt +% \end{macrocode} +% +% \section{Six-Membered Fusing Units} +% \subsection{Vertical Type} +% +% The command |\sixfusev| produces a six-membered fusing unit +% of vertical type. The structure produced lacks a given bond +% in order to realize ring fusion, which produces a new ring system. +% The following numbering is adopted in this macro. +% Note that the difference between |\sixfusev| and |\sixuniv|, +% the latter of which is designed as an inner command for giving +% a building block with no adjustment of attached sites, while +% the former has a function of such adjustment. +% +% \begin{verbatim} +% ***************************** +% * six-membered fusing unit * +% * (vertical type) * +% ***************************** +% +% 1 +% f * a +% 6 * * 2 +% d | | b +% | | +% 5 * * 3 +% d * c +% 4 <===== the original point +% \end{verbatim} +% +% The macro |\sixfusev| has three arguments |ATOMLIST|, |SUBSLIST| +% and |FUSE| as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \sixfusev(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% \begin{verbatim} +% SKBONDLIST = +% A: dotted bond for an alpha (down) bond +% B: boldfaced bond for a beta (upper) bond +% +% \end{verbatim} +% +% The |BONDLIST| argument contains one +% character selected from a to f, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $6$) represents a plus charge on a hetero atom +% at the $n$-position. +% +% \begin{verbatim} +% BONDLIST = +% +% none : fully saturated +% a : 1,2-double bond +% b : 2,3-double bond +% c : 4,3-double bond +% d : 4,5-double bond +% e : 5,6-double bond +% f : 6,1-double bond +% {n+} : plus at the n-nitrogen atom (n = 1 to 6) +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 6 atoms) +% +% for n = 1 to 6 +% +% n : Hetero atom, e.g. N, O, etc. at n-position, +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 6 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, c, d, e, or f) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, c, d, e, or f) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \sixfusev{1==N}{1==Cl;2==F}{e} +% \end{verbatim} +% +% \changes{v2.00}{1998/12/25}{New command: \cs{sixfusev}} +% +% \begin{macro}{\if@skbondlist} +% \begin{macrocode} +%\newif\if@skbondlist +%\@skbondlistfalse +% \end{macrocode} +% \end{macro}% to hetarom.sty +% +% \begin{macro}{\sixfusev} +% \begin{macro}{\@six@fusev} +% \begin{macro}{\@six@@fusev} +% \begin{macro}{\@sixfusev} +% \begin{macrocode} +\def\sixfusev{\@ifnextchar({\@six@fusev(@}{\@six@fusev(@)}} +\def\@six@fusev(#1){\@ifnextchar[{\@six@@fusev(#1)[@}% +{\@six@@fusev(#1)[@]}} +\def\@six@@fusev(#1)[#2]#3#4#5{\@ifnextchar[% +{\@sixfusev(#1)[#2]{#3}{#4}{#5}[@}% +{\@sixfusev(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@sixfusev(#1)[#2]#3#4#5[#6]{% +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize% +\test@vertix@sixv{#3}{a}{b}{c}{d}{e}{f}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adjustment of attached positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\sixfuseposv{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else + \begin{picture}(800,880)(-\shiftii,-\shifti)% + \iforigpt \put(-\shiftii,-\shifti){\circle*{50}}% + \put(-\noshift,-\noshift){\circle{50}}% + \typeout{command `sixfusev' origin: % + (\the\noshift,\the\noshift) ---> (\the\shiftii,\the\shifti)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +% changed FUSE into a list 1993/11/21 by Shinsaku Fujita +{% +\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\set@skel@bond{#1}{a}{a}% bond between 1 and 2 \@aaa -> \skbonda etc +\set@skel@bond{#1}{b}{b}% bond between 2 and 3 \@bbb -> \skbondb etc +\set@skel@bond{#1}{c}{c}% bond between 3 and 4 \@ccc -> \skbondc etc +\set@skel@bond{#1}{d}{d}% bond between 4 and 5 \@ddd -> \skbondd etc +\set@skel@bond{#1}{e}{e}% bond between 5 and 6 \@eee -> \skbonde etc +\set@skel@bond{#1}{f}{f}% bond between 6 and 1 \@fff -> \skbondf etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r\relax% +\else\if\member l\relax% +\else\if\member a\relax% + \bonda% +\else\if\member b\relax% + \bondb% +\else\if\member c\relax% + \bondc% +\else\if\member d\relax% + \bondd% +\else\if\member e\relax% + \bonde% +\else\if\member f\relax% + \bondf% +\else\if\member A%left aromatic circle + \put(0,203){\circle{240}}% %circle +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% +\else \expandafter\twoCH@@R\member//% + \set@fusionadd@sixv +\fi\fi\fi\fi\fi\fi\fi\fi\fi% +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting hetero atoms % +% %%%%%%%%%%%%%%%%%%%%%%%% +\set@hetatom@sixv{#3}{0}{0}{7}{0}% %atom 1--6% +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\setsixringv{#4}{0}{0}{7}{0}% +\end{picture}% +\sixfuseposv{#5}%for FuseWaring when nested +\iniatom\iniflag}% %end of \sixfusev macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\sixfuseposv| is used in the definition of +% the |\sixfusev| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\if@sixfuseposv} +% \begin{macro}{\sixfuseposv} +% \begin{macrocode} +\newif\if@sixfuseposv \@sixfuseposvfalse +\def\fuseAx{0} +\def\fuseAy{0} +\def\fuseBx{0} +\def\fuseBy{0} +\def\sixfuseposv#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `a'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{406}% + \gdef\fuseBx{171}\gdef\fuseBy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `A'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{406}% + \gdef\fuseAx{171}\gdef\fuseAy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `b'}% + \else + \gdef\fuseAx{171}\gdef\fuseAy{303}% + \gdef\fuseBx{171}\gdef\fuseBy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseBx{171}\gdef\fuseBy{303}% + \gdef\fuseAx{171}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer c\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `c'}% + \else + \gdef\fuseAx{171}\gdef\fuseAy{103}% + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer C\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `C'}% + \else + \gdef\fuseBx{171}\gdef\fuseBy{103}% + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer d\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `d'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer D\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `D'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \gdef\fuseAx{-171}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer e\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `e'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{103}% + \gdef\fuseBx{-171}\gdef\fuseBy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer E\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `E'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \gdef\fuseAx{-171}\gdef\fuseAy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer f\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `f'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{303}% + \gdef\fuseBx{0}\gdef\fuseBy{406}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer F\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `F'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{303}% + \gdef\fuseAx{0}\gdef\fuseAy{406}% + \global\@sixfuseposvtrue + \fi +\fi}}}% end of the macro \sixfuseposv +% \end{macrocode} +% \end{macro} +% \end{macro} +% +% The macro |\@bond@fuse@omit| is used in |\sixfusev| etc. +% for detecting omitted bonds, where |\@aaa| etc. are empty if +% they are omitted. +% +% \begin{macro}{\@bond@fuse@omit} +% \begin{macrocode} +\def\@bond@fuse@omit#1#2{% +\ifx#1a\relax\gdef\@aaa{}\fi +\ifx#1b\relax\gdef\@bbb{}\fi +\ifx#1c\relax\gdef\@ccc{}\fi +\ifx#1d\relax\gdef\@ddd{}\fi +\ifx#1e\relax\gdef\@eee{}\fi +\ifx#1f\relax\gdef\@fff{}\fi +\ifx#1A\relax\gdef\@aaa{}\fi +\ifx#1B\relax\gdef\@bbb{}\fi +\ifx#1C\relax\gdef\@ccc{}\fi +\ifx#1D\relax\gdef\@ddd{}\fi +\ifx#1E\relax\gdef\@eee{}\fi +\ifx#1F\relax\gdef\@fff{}\fi +%%%% +\@tfor\memBer:=#2\do{% +\if\memBer a\relax\gdef\@aaa{}% + \ifx#1a\relax + \XyMTeXWarning{Double spec. of bond `a' in FUSE and OMIT}\fi +\fi% +\if\memBer A\relax\gdef\@aaa{}% + \ifx#1a\relax + \XyMTeXWarning{Double spec. of bond `a' in FUSE and OMIT}\fi +\fi% +\if\memBer b\relax\gdef\@bbb{}% + \ifx#1b\relax + \XyMTeXWarning{Double spec. of bond `b' in FUSE and OMIT}\fi +\fi% +\if\memBer B\relax\gdef\@bbb{}% + \ifx#1b\relax + \XyMTeXWarning{Double spec. of bond `b' in FUSE and OMIT}\fi +\fi% +\if\memBer c\relax\gdef\@ccc{}% + \ifx#1c\relax + \XyMTeXWarning{Double spec. of bond `c' in FUSE and OMIT}\fi +\fi% +\if\memBer C\relax\gdef\@ccc{}% + \ifx#1c\relax + \XyMTeXWarning{Double spec. of bond `c' in FUSE and OMIT}\fi +\fi% +\if\memBer d\relax\gdef\@ddd{}% + \ifx#1d\relax + \XyMTeXWarning{Double spec. of bond `d' in FUSE and OMIT}\fi +\fi% +\if\memBer D\relax\gdef\@ddd{}% + \ifx#1d\relax + \XyMTeXWarning{Double spec. of bond `d' in FUSE and OMIT}\fi +\fi% +\if\memBer e\relax\gdef\@eee{}% + \ifx#1e\relax + \XyMTeXWarning{Double spec. of bond `e' in FUSE and OMIT}\fi +\fi% +\if\memBer E\relax\gdef\@eee{}% + \ifx#1e\relax + \XyMTeXWarning{Double spec. of bond `e' in FUSE and OMIT}\fi +\fi% +\if\memBer f\relax\gdef\@fff{}% + \ifx#1f\relax + \XyMTeXWarning{Double spec. of bond `f' in FUSE and OMIT}\fi +\fi% +\if\memBer F\relax\gdef\@fff{}% + \ifx#1f\relax + \XyMTeXWarning{Double spec. of bond `f' in FUSE and OMIT}\fi +\fi% +}}% +% \end{macrocode} +% \end{macro} +% +% \subsection{Inverse Vertical Type} +% +% The command |\sixfusevi| produces a six-membered fusing unit +% of vertical type. The structure produced lacks a given bond +% in order to realize ring fusion, which produces a new ring system. +% The following numbering is adopted in this macro. +% Note that the difference between |\sixfusevi| and |\sixunivi|, +% the latter of which is designed as an inner command for giving +% a building block with no adjustment of attached sites, while +% the former has a function of such adjustment. +% +% \begin{verbatim} +% ***************************** +% * six-membered fusing unit * +% * (inverse vertical type) * +% ***************************** +% +% 4 +% d * c +% 5 * * 3 +% e | | b +% | | +% 6 * * 2 +% f * a +% 1 <===== the original point +% \end{verbatim} +% +% The macro |\sixfusevi| has three arguments |ATOMLIST|, |SUBSLIST| +% and |FUSE| as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \sixfusevi(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% \begin{verbatim} +% SKBONDLIST = +% A: dotted bond for an alpha (down) bond +% B: boldfaced bond for a beta (upper) bond +% \end{verbatim} +% +% The |BONDLIST| argument contains one +% character selected from a to f, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $6$) represents a plus charge on a hetero atom +% at the $n$-position. +% +% \begin{verbatim} +% BONDLIST = +% +% none : fully saturated +% a : 1,2-double bond +% b : 2,3-double bond +% c : 4,3-double bond +% d : 4,5-double bond +% e : 5,6-double bond +% f : 6,1-double bond +% {n+} : plus at the n-nitrogen atom (n = 1 to 6) +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 6 atoms) +% +% for n = 1 to 6 +% +% n : Hetero atom, e.g. N, O, etc. at n-position, +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 6 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, c, d, e, or f) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, c, d, e, or f) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \sixfusevi{1==N}{1==Cl;2==F}{e} +% \end{verbatim} +% +% \changes{v2.00}{1998/12/25}{New command: \cs{sixfusevi}} +% +% \begin{macro}{\sixfusevi} +% \begin{macro}{\@six@fusevi} +% \begin{macro}{\@six@@fusevi} +% \begin{macro}{\@sixfusevi} +% \begin{macrocode} +\def\sixfusevi{\@ifnextchar({\@six@fusevi(@}{\@six@fusevi(@)}} +\def\@six@fusevi(#1){\@ifnextchar[{\@six@@fusevi(#1)[@}% +{\@six@@fusevi(#1)[@]}} +\def\@six@@fusevi(#1)[#2]#3#4#5{\@ifnextchar[% +{\@sixfusevi(#1)[#2]{#3}{#4}{#5}[@}% +{\@sixfusevi(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@sixfusevi(#1)[#2]#3#4#5[#6]{% +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize% +\test@vertix@sixv{#3}{d}{c}{b}{a}{f}{e}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adjustment of attached positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\sixfuseposvi{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else + \begin{picture}(800,880)(-\shiftii,-\shifti)% + \iforigpt \put(-\shiftii,-\shifti){\circle*{50}}% + \put(-\noshift,-\noshift){\circle{50}}% + \typeout{command `sixfusev' origin: % + (\the\noshift,\the\noshift) ---> (\the\shiftii,\the\shifti)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +% changed FUSE into a list 1993/11/21 by Shinsaku Fujita +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\set@skel@bond{#1}{a}{c}% bond between 1 and 2 \@aaa -> \skbondc etc +\set@skel@bond{#1}{b}{b}% bond between 2 and 3 \@bbb -> \skbondb etc +\set@skel@bond{#1}{c}{a}% bond between 3 and 4 \@ccc -> \skbonda etc +\set@skel@bond{#1}{d}{f}% bond between 4 and 5 \@ddd -> \skbondf etc +\set@skel@bond{#1}{e}{e}% bond between 5 and 6 \@eee -> \skbonde etc +\set@skel@bond{#1}{f}{d}% bond between 6 and 1 \@fff -> \skbondd etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r\relax% +\else\if\member l\relax% +\else\if\member a\relax% + \bondc% +\else\if\member b\relax% + \bondb% +\else\if\member c\relax% + \bonda% +\else\if\member d\relax% + \bondf% +\else\if\member e\relax% + \bonde% +\else\if\member f\relax% + \bondd% +\else\if\member A%left aromatic circle + \put(0,203){\circle{240}}% %circle +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% +\else \expandafter\twoCH@@R\member//% + \set@fusionadd@sixvi +\fi\fi\fi\fi\fi\fi\fi\fi\fi% +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting hetero atoms % +% %%%%%%%%%%%%%%%%%%%%%%%% +\set@hetatom@sixv{#3}{5}{0}{5}{-1}% %atom 1--4% +\set@hetatom@sixv{#3}{11}{4}{7}{-1}% %atom 5 and 6% +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\setsixringv{#4}{5}{0}{5}{-1}% %subst 1--4 +\setsixringv{#4}{11}{4}{7}{-1}% %subst 5 and 6 +\end{picture}% +\sixfuseposvi{#5}%%for FuseWaring when nested +\iniatom\iniflag}% %end of \sixfusevi macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\sixfuseposvi| is used in the definition of +% the |\sixfusevi| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\sixfuseposvi} +% \begin{macrocode} +\def\sixfuseposvi#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer c\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `c'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{406}% + \gdef\fuseAx{171}\gdef\fuseAy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer C\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `C'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{406}% + \gdef\fuseBx{171}\gdef\fuseBy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `b'}% + \else + \gdef\fuseBx{171}\gdef\fuseBy{303}% + \gdef\fuseAx{171}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseAx{171}\gdef\fuseAy{303}% + \gdef\fuseBx{171}\gdef\fuseBy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `a'}% + \else + \gdef\fuseBx{171}\gdef\fuseBy{103}% + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `A'}% + \else + \gdef\fuseAx{171}\gdef\fuseAy{103}% + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer f\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `f'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \gdef\fuseAx{-171}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer F\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `F'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer e\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `e'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \gdef\fuseAx{-171}\gdef\fuseAy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer E\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `E'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{103}% + \gdef\fuseBx{-171}\gdef\fuseBy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer d\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `d'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{303}% + \gdef\fuseAx{0}\gdef\fuseAy{406}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer D\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `D'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{303}% + \gdef\fuseBx{0}\gdef\fuseBy{406}% + \global\@sixfuseposvtrue + \fi +\fi% +}}}% end of the macro \sixfuseposvi +% \end{macrocode} +% \end{macro} +% +% \subsection{Normal Horizontal Type} +% +% The command |\sixfuseh| produces a six-membered fusing unit +% of horizontal type. The structure produced lacks a given bond +% in order to realize ring fusion, which produces a new ring system. +% The following numbering is adopted in this macro. +% Note that the difference between |\sixfuseh| and |\sixunih|, +% the latter of which is designed as an inner command for giving +% a building block with no adjustment of attached sites, while +% the former has a function of such adjustment. +% +% \begin{verbatim} +% ***************************** +% * six-membered fusing unit * +% * (horizontal type) * +% ***************************** +% b +% 2 3 +% a ----- c +% * * +% the original point ===> 1 * * 4 +% (0,0) * * d +% f ----- +% 6 5 +% e +% \end{verbatim} +% +% The macro |\sixfuseh| has three arguments |ATOMLIST|, |SUBSLIST| +% and |FUSE| as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \sixfuseh(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to f, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $6$) represents a plus charge on a hetero atom +% at the $n$-position. +% +% \begin{verbatim} +% BONDLIST = +% +% none : fully saturated +% a : 1,2-double bond +% b : 2,3-double bond +% c : 4,3-double bond +% d : 4,5-double bond +% e : 5,6-double bond +% f : 6,1-double bond +% {n+} : plus at the n-nitrogen atom (n = 1 to 6) +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 6 atoms) +% +% for n = 1 to 6 +% +% n : Hetero atom, e.g. N, O, etc. at n-position, +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 6 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, c, d, e, or f) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, c, d, e, or f) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \sixfuseh{1==N}{1==Cl;2==F}{e} +% \end{verbatim} +% +% The definition of |\sixfuseh| uses a picture environment and +% consists of the same unit processes as shown in |\sixheteroh|: +% \begin{enumerate} +% \item treatment of atom list, +% \item placing outer skeletons, +% \item placing inner double bonds, +% \item setting hetero atoms, and +% \item placing substituents by using |\setsixringh|. +% \end{enumerate} +% \changes{v2.00}{1998/12/29}{New command: \cs{sixfuseh}} +% +% \begin{macro}{\sixfuseh} +% \begin{macro}{\@six@fuseh} +% \begin{macro}{\@six@@fuseh} +% \begin{macro}{\@sixfuseh} +% \begin{macrocode} +\def\sixfuseh{\@ifnextchar({\@six@fuseh(@}{\@six@fuseh(@)}} +\def\@six@fuseh(#1){\@ifnextchar[{\@six@@fuseh(#1)[@}% +{\@six@@fuseh(#1)[@]}} +\def\@six@@fuseh(#1)[#2]#3#4#5{\@ifnextchar[% +{\@sixfuseh(#1)[#2]{#3}{#4}{#5}[@}% +{\@sixfuseh(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@sixfuseh(#1)[#2]#3#4#5[#6]{% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize% +\test@vrtx@sixh{#3}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adjustment of attached positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\sixfuseposh{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else + \begin{picture}(800,880)(-240,-400)% + \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}% + \put(-\noshift,-\noshift){\circle{50}}% + \typeout{command `sixunith' origin: % + (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +% changed FUSE into a list 1993/11/21 by Shinsaku Fujita +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\set@skel@bondh{#1}{a}{a}% bond between 1 and 2 \@aaa -> \hskbonda etc +\set@skel@bondh{#1}{b}{b}% bond between 2 and 3 \@bbb -> \hskbondb etc +\set@skel@bondh{#1}{c}{c}% bond between 3 and 4 \@ccc -> \hskbondc etc +\set@skel@bondh{#1}{d}{d}% bond between 4 and 5 \@ddd -> \hskbondd etc +\set@skel@bondh{#1}{e}{e}% bond between 5 and 6 \@eee -> \hskbonde etc +\set@skel@bondh{#1}{f}{f}% bond between 6 and 1 \@fff -> \hskbondf etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r\relax% +\else \if\member l\relax% +\else \if\member a\relax% + \hbonda% +\else \if\member b\relax% + \hbondb% +\else \if\member c\relax% + \hbondc% +\else \if\member d\relax% + \hbondd% +\else \if\member e\relax% + \hbonde% +\else \if\member f\relax% + \hbondf% +\else \if\member A%left aromatic circle + \put(203,0){\circle{240}}% %circle +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% +\else \expandafter\twoCH@@R\member//% + \set@fusionadd@sixh +\fi\fi\fi\fi\fi\fi\fi\fi\fi}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting hetero atoms % +% %%%%%%%%%%%%%%%%%%%%%%%% +\set@hetatom@sixh{#3}{0}{0}{7}{0}% %atom 1--6% +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\setsixringh{#4}{0}{0}{7}{0}% +\end{picture}% +\sixfuseposh{#5}%%for FuseWaring when nested +\iniatom\iniflag}% %end of \sixfuseh macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\sixfuseposh| is used in the definition of +% the |\sixfuseh| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\sixfuseposh} +% \begin{macrocode} +\def\sixfuseposh#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `a'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \gdef\fuseBx{103}\gdef\fuseBy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `A'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \gdef\fuseAx{103}\gdef\fuseAy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `b'}% + \else + \gdef\fuseAx{103}\gdef\fuseAy{171}% + \gdef\fuseBx{303}\gdef\fuseBy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseBx{103}\gdef\fuseBy{171}% + \gdef\fuseAx{303}\gdef\fuseAy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer c\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `c'}% + \else + \gdef\fuseAx{303}\gdef\fuseAy{171}% + \gdef\fuseBx{406}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer C\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `C'}% + \else + \gdef\fuseBx{303}\gdef\fuseBy{171}% + \gdef\fuseAx{406}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer d\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `d'}% + \else + \gdef\fuseAx{406}\gdef\fuseAy{0}% + \gdef\fuseBx{303}\gdef\fuseBy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer D\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `D'}% + \else + \gdef\fuseBx{406}\gdef\fuseBy{0}% + \gdef\fuseAx{303}\gdef\fuseAy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer e\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `e'}% + \else + \gdef\fuseAx{303}\gdef\fuseAy{-171}% + \gdef\fuseBx{103}\gdef\fuseBy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer E\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `E'}% + \else + \gdef\fuseBx{303}\gdef\fuseBy{-171}% + \gdef\fuseAx{103}\gdef\fuseAy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer f\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `f'}% + \else + \gdef\fuseAx{103}\gdef\fuseAy{-171}% + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer F\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `F'}% + \else + \gdef\fuseBx{103}\gdef\fuseBy{-171}% + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi}}}% end of the macro \sixfuseposh +% \end{macrocode} +% \end{macro} +% +% \subsection{Inverse Horizontal Type} +% +% The command |\sixfusehi| produces a six-membered fusing unit +% of inverse horizontal type. The structure produced lacks a given bond +% in order to realize ring fusion, which produces a new ring system. +% The following numbering is adopted in this macro. +% +% \begin{verbatim} +% ***************************** +% * six-membered fusing unit * +% * (inverse horizontal type) * +% ***************************** +% b +% 3 2 +% c ----- a +% * * +% 4 * * 1 <== the original point (0,0) +% * * f +% d ----- +% 5 6 +% e +% \end{verbatim} +% +% The macro |\sixfusehi| has three arguments |ATOMLIST|, |SUBSLIST| +% and |FUSE| as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \sixfusehi(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to f, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $6$) represents a plus charge on a hetero atom +% at the $n$-position. +% +% \begin{verbatim} +% BONDLIST = +% +% none : fully saturated +% a : 1,2-double bond +% b : 2,3-double bond +% c : 4,3-double bond +% d : 4,5-double bond +% e : 5,6-double bond +% f : 6,1-double bond +% {n+} : plus at the n-nitrogen atom (n = 1 to 6) +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 6 atoms) +% +% for n = 1 to 6 +% +% n : Hetero atom, e.g. N, O, etc. at n-position, +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 6 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, c, d, e, or f) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, c, d, e, or f) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \sixfusehi{1==N}{1==Cl;2==F}{e} +% \end{verbatim} +% +% \changes{v2.00}{1998/12/29}{New command: \cs{sixfusehi}} +% +% \begin{macro}{\sixfusehi} +% \begin{macro}{\@six@fusehi} +% \begin{macro}{\@six@@fusehi} +% \begin{macro}{\@sixfusehi} +% \begin{macrocode} +\def\sixfusehi{\@ifnextchar({\@six@fusehi(@}{\@six@fusehi(@)}} +\def\@six@fusehi(#1){\@ifnextchar[{\@six@@fusehi(#1)[@}% +{\@six@@fusehi(#1)[@]}} +\def\@six@@fusehi(#1)[#2]#3#4#5{\@ifnextchar[% +{\@sixfusehi(#1)[#2]{#3}{#4}{#5}[@}% +{\@sixfusehi(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@sixfusehi(#1)[#2]#3#4#5[#6]{% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize% +\test@vrtx@sixhi{#3}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adjustment of attached positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\sixfuseposhi{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else + \begin{picture}(800,880)(-240,-400)% + \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}% + \put(-\noshift,-\noshift){\circle{50}}% + \typeout{command `sixunith' origin: % + (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +% changed FUSE into a list 1993/11/21 by Shinsaku Fujita +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\set@skel@bondh{#1}{a}{c}% bond between 1 and 2 \@aaa -> \hskbondc etc +\set@skel@bondh{#1}{b}{b}% bond between 2 and 3 \@bbb -> \hskbondb etc +\set@skel@bondh{#1}{c}{a}% bond between 3 and 4 \@ccc -> \hskbonda etc +\set@skel@bondh{#1}{d}{f}% bond between 4 and 5 \@ddd -> \hskbondf etc +\set@skel@bondh{#1}{e}{e}% bond between 5 and 6 \@eee -> \hskbonde etc +\set@skel@bondh{#1}{f}{d}% bond between 6 and 1 \@fff -> \hskbondd etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r\relax% +\else \if\member l\relax% +\else \if\member a\relax% + \hbondc% +\else \if\member b\relax% + \hbondb% +\else \if\member c\relax% + \hbonda% +\else \if\member d\relax% + \hbondf% +\else \if\member e\relax% + \hbonde% +\else \if\member f\relax% + \hbondd% +\else \if\member A%left aromatic circle + \put(203,0){\circle{240}}% %circle +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% +\else \expandafter\twoCH@@R\member//% + \set@fusionadd@sixhi +\fi\fi\fi\fi\fi\fi\fi\fi\fi}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting hetero atoms % +% %%%%%%%%%%%%%%%%%%%%%%%% +\set@hetatom@sixh{#3}{5}{0}{5}{-1}% %subst 1--4 +\set@hetatom@sixh{#3}{11}{4}{7}{-1}% %subst 5 and 6 +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\setsixringh{#4}{5}{0}{5}{-1}% %subst 1--4 +\setsixringh{#4}{11}{4}{7}{-1}% %subst 5 and 6 +\end{picture}% +\sixfuseposhi{#5}%%for FuseWaring when nested +\iniatom\iniflag}% %end of \sixfusehi macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\sixfuseposhi| is used in the definition of +% the |\sixfusehi| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\sixfuseposhi} +% \begin{macrocode} +\def\sixfuseposhi#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer C\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `C'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \gdef\fuseBx{103}\gdef\fuseBy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer c\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `c'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \gdef\fuseAx{103}\gdef\fuseAy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `B'}% + \else + \gdef\fuseAx{103}\gdef\fuseAy{171}% + \gdef\fuseBx{303}\gdef\fuseBy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `b'}% + \else + \gdef\fuseBx{103}\gdef\fuseBy{171}% + \gdef\fuseAx{303}\gdef\fuseAy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `A'}% + \else + \gdef\fuseAx{303}\gdef\fuseAy{171}% + \gdef\fuseBx{406}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `a'}% + \else + \gdef\fuseBx{303}\gdef\fuseBy{171}% + \gdef\fuseAx{406}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer F\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `F'}% + \else + \gdef\fuseAx{406}\gdef\fuseAy{0}% + \gdef\fuseBx{303}\gdef\fuseBy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer f\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `f'}% + \else + \gdef\fuseBx{406}\gdef\fuseBy{0}% + \gdef\fuseAx{303}\gdef\fuseAy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer E\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `E'}% + \else + \gdef\fuseAx{303}\gdef\fuseAy{-171}% + \gdef\fuseBx{103}\gdef\fuseBy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer e\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `e'}% + \else + \gdef\fuseBx{303}\gdef\fuseBy{-171}% + \gdef\fuseAx{103}\gdef\fuseAy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer D\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `D'}% + \else + \gdef\fuseAx{103}\gdef\fuseAy{-171}% + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer d\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `d'}% + \else + \gdef\fuseBx{103}\gdef\fuseBy{-171}% + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi}}}% end of the macro \sixfuseposhi +% \end{macrocode} +% \end{macro} +% +% \section{Five-membered fused ring unit} +% \subsection{Vertical type} +% +% The macro |\fivefusev| is a five-membered fragment that can be +% fused to another +% ring structure to produce a new ring system. The following +% numbering is adopted in this macro. +% +% \begin{verbatim} +% ********************** +% * five-membered fused* +% * (vertical type) * +% ********************** +% +% 4 _______ 3 +% | | +% | | +% 5 * * 2 +% * +% 1 <===== the original point +% \end{verbatim} +% +% The macro |\fivefusev| has three arguments |ATOMLIST|, |SUBSLIST| +% and |FUSE| as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \fivefusev(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to e, each of +% which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $5$) represents a plus charge on a hetero atom +% at the $n$-position. +% +% \begin{verbatim} +% BONDLIST: list of inner double bonds +% +% a : 1,2-double bond +% b : 2,3-double bond +% c : 4,3-double bond +% d : 4,5-double bond +% e : 5,1-double bond +% {n+} : plus at the n-nitrogen atom (n = 1 to 5) +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 5 atoms) +% +% for n = 1 to 5 +% +% n : Hetero atom, e.g. N, O, etc. at n-position +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 5 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted for fusion. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, c, d, or e) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, c, d, or e) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \fivefusev{1==N}{1==H;2==F}{a} +% \end{verbatim} +% +% \begin{macro}{\fivefusev} +% \begin{macro}{\@five@fusev} +% \begin{macro}{\@five@@fusev} +% \begin{macro}{\@fivefusev} +% \begin{macrocode} +\def\fivefusev{\@ifnextchar({\@five@fusev(@}{\@five@fusev(@)}} +\def\@five@fusev(#1){\@ifnextchar[{\@five@@fusev(#1)[@}% +{\@five@@fusev(#1)[@]}} +\def\@five@@fusev(#1)[#2]#3#4#5{\@ifnextchar[% +{\@fivefusev(#1)[#2]{#3}{#4}{#5}[@}% +{\@fivefusev(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@fivefusev(#1)[#2]#3#4#5[#6]{% +\iniatom\iniflag%initialize +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\test@vertix@sixv{#3}{d}{c}{b}{f}{e}{@}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adjustment of attached positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\fivefuseposv{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else + \begin{picture}(800,880)(-\shiftii,-\shifti)% + \iforigpt \put(-\shiftii,-\shifti){\circle*{50}}% + \put(-\noshift,-\noshift){\circle{50}}% + \typeout{command `fivefusev' origin: % + (\the\noshift,\the\noshift) ---> (\the\shiftii,\the\shifti)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%% +% %% outer skeleton % +% %%%%%%%%%%%%%%%%%%% +% changed FUSE to a list 1993/11/21 by Shinsaku Fujita +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\set@skel@bond{#1}{a}{c}% bond between 1 and 2 \@aaa -> \skbondc etc +\set@skel@bond{#1}{b}{b}% bond between 2 and 3 \@bbb -> \skbondb etc +\set@skel@longbond{#1}{c}{skbondhoriz}% + % bond between 3 and 4 \@ccc -> \skbondhoriz etc +\set@skel@bond{#1}{d}{e}% bond between 4 and 5 \@ddd -> \skbonde etc +\set@skel@bond{#1}{e}{d}% bond between 5 and 1 \@eee -> \skbondd etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%% +% %% inner double bond % +% %%%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r% +\else\if\member a\relax% + \bondc% +\else\if\member b\relax% + \bondb% +\else\if\member c\relax% + \bondhoriz% +\else\if\member d\relax% + \bonde% +\else\if\member e\relax% + \bondd% +\else +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% + \expandafter\twoCH@@R\member//% + \set@fusionadd@fivev +\fi\fi\fi\fi\fi\fi}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%% +% % setting heteroatoms % +% %%%%%%%%%%%%%%%%%%%%%%% +\set@hetatom@sixv{#3}{5}{1}{5}{-1}% % for 1 to 3 +\set@hetatom@sixv{#3}{10}{4}{7}{-1}% % for 4 to 5 +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\setsixringv{#4}{5}{1}{5}{-1}% % for 1 to 3 +\setsixringv{#4}{10}{4}{7}{-1}% % for 4 to 5 +\end{picture}% +{\let\XyMTeXWarning\@gobble +\fivefuseposv{#5}}%%for FuseWaring when nested +\iniatom\iniflag}%end of \fivefusev macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\fivefuseposv| is used in the definition of +% the |\fivefusev| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\fivefuseposv} +% \begin{macrocode} +\def\fivefuseposv#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer c\relax + \XyMTeXWarning{Not-used fusion at bond `c'}% +\fi +\if\memBer C\relax + \XyMTeXWarning{Not-used fusion at bond `C'}% +\fi +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `b'}% + \else + \gdef\fuseBx{171}\gdef\fuseBy{303}% + \gdef\fuseAx{171}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseAx{171}\gdef\fuseAy{303}% + \gdef\fuseBx{171}\gdef\fuseBy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `a'}% + \else + \gdef\fuseBx{171}\gdef\fuseBy{103}% + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `A'}% + \else + \gdef\fuseAx{171}\gdef\fuseAy{103}% + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer e\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `f'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \gdef\fuseAx{-171}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer E\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `F'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer d\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `e'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \gdef\fuseAx{-171}\gdef\fuseAy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer D\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `E'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{103}% + \gdef\fuseBx{-171}\gdef\fuseBy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +}}}% end of the macro \fivefuseposv +% \end{macrocode} +% \end{macro} +% +% \subsection{Inverse vertical type} +% +% The macro |\fivefusevi| typesets a five-membered fragment that can be +% fused to another +% ring structure to produce a new ring system. The following +% numbering is adopted in this macro. +% +% \begin{verbatim} +% ************************************ +% * five-membered fusing unit * +% * (vertical type, inverse type) * +% ************************************ +% +% 1 +% * +% 6 * * 2 +% | | +% |_____| +% 4 3 +% * +% (0,0) <===== the original point +% \end{verbatim} +% +% The macro |\fivefusevi| has three arguments |ATOMLIST|, |SUBSLIST| +% and |FUSE| as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \fivefusevi(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to e, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $5$) represents a plus charge on a hetero atom +% at the $n$-position. +% +% \begin{verbatim} +% BONDLIST: list of inner double bonds +% +% a : 1,2-double bond +% b : 2,3-double bond +% c : 4,3-double bond +% d : 4,5-double bond +% e : 5,1-double bond +% {n+} : plus at the n-nitrogen atom (n = 1 to 5) +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 5 atoms) +% +% for n = 1 to 5 +% +% n : Hetero atom, e.g. N, O, etc. at n-position +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 5 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, c, d, or e) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, c, d, or e) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \fivefusevi{1==N}{1==H;2==F}{a} +% \end{verbatim} +% +% \begin{macro}{\fivefusevi} +% \begin{macro}{\@five@fusevi} +% \begin{macro}{\@five@@fusevi} +% \begin{macro}{\@fivefusevi} +% \begin{macrocode} +\def\fivefusevi{\@ifnextchar({\@five@fusevi(@}{\@five@fusevi(@)}} +\def\@five@fusevi(#1){\@ifnextchar[{\@five@@fusevi(#1)[@}% +{\@five@@fusevi(#1)[@]}} +\def\@five@@fusevi(#1)[#2]#3#4#5{\@ifnextchar[% +{\@fivefusevi(#1)[#2]{#3}{#4}{#5}[@}% +{\@fivefusevi(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@fivefusevi(#1)[#2]#3#4#5[#6]{% +\iniatom\iniflag%initialize +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\test@vertix@sixv{#3}{a}{b}{c}{e}{f}{@}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adjustment of attached positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\fivefuseposvi{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else + \begin{picture}(800,880)(-\shiftii,-\shifti)% + \iforigpt \put(-\shiftii,-\shifti){\circle*{50}}% + \put(-\noshift,-\noshift){\circle{50}}% + \typeout{command `fivefusevi' origin: % + (\the\noshift,\the\noshift) ---> (\the\shiftii,\the\shifti)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +% changed FUSE to a list 1993/11/21 by Shinsaku Fujita +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\set@skel@bond{#1}{a}{a}% bond between 1 and 2 \@aaa -> \skbonda etc +\set@skel@bond{#1}{b}{b}% bond between 2 and 3 \@bbb -> \skbondb etc +\set@skel@longbond{#1}{c}{skbondhorizi}% + % bond between 3 and 4 \@ccc -> \skbondhorizi etc +\set@skel@bond{#1}{d}{e}% bond between 4 and 5 \@ddd -> \skbonde etc +\set@skel@bond{#1}{e}{f}% bond between 5 and 6 \@eee -> \skbondf etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r% +\else\if\member a\relax% + \bonda% +\else\if\member b\relax% + \bondb% +\else\if\member c\relax% + \bondhorizi% +\else\if\member d\relax% + \bonde% +\else\if\member e\relax% + \bondf% +\else +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% + \expandafter\twoCH@@R\member//% + \set@fusionadd@fivevi +\fi\fi\fi\fi\fi\fi}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%% +% % setting heteroatoms % +% %%%%%%%%%%%%%%%%%%%%%%% +\set@hetatom@sixv{#3}{0}{0}{4}{0}% % for 1 to 3 +\set@hetatom@sixv{#3}{1}{4}{7}{0}% % for 4 to 5 +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\setsixringv{#4}{0}{0}{4}{0}% % for 1 to 3 +\setsixringv{#4}{1}{4}{7}{0}% % for 4 to 5 +\end{picture}% +{\let\XyMTeXWarning\@gobble +\fivefuseposvi{#5}}%%for FuseWaring when nested +\iniatom\iniflag}% %end of \fivefusevi macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\fivefuseposvi| is used in the definition of +% the |\fivefusev| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\fivefuseposvi} +% \begin{macrocode} +\def\fivefuseposvi#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `a'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{406}% + \gdef\fuseBx{171}\gdef\fuseBy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `A'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{406}% + \gdef\fuseAx{171}\gdef\fuseAy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `b'}% + \else + \gdef\fuseAx{171}\gdef\fuseAy{303}% + \gdef\fuseBx{171}\gdef\fuseBy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseBx{171}\gdef\fuseBy{303}% + \gdef\fuseAx{171}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer c\relax + \XyMTeXWarning{Not-used fusion at bond `c'}% +\fi +\if\memBer C\relax + \XyMTeXWarning{Not-used fusion at bond `C'}% +\fi +\if\memBer d\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `d'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{103}% + \gdef\fuseBx{-171}\gdef\fuseBy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer D\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `D'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \gdef\fuseAx{-171}\gdef\fuseAy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer e\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `e'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{303}% + \gdef\fuseBx{0}\gdef\fuseBy{406}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer E\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `e'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{303}% + \gdef\fuseAx{0}\gdef\fuseAy{406}% + \global\@sixfuseposvtrue + \fi +\fi}}}% end of the macro \fivefuseposvi +% \end{macrocode} +% \end{macro} +% +% \subsection{Horizonatl type} +% +% The macro |\fivefuseh| is a five-membered fragment that can be +% fused to another +% ring structure to produce a new ring system. The following +% numbering is adopted in this macro. +% +% \begin{verbatim} +% ********************** +% * five-membered unit * +% * (horizontal type) * +% ********************** +% +% 3 _____ 2 +% | * +% | * 1 <===== the original point +% | * +% 4 ----- 5 +% \end{verbatim} +% +% The macro |\fivefuseh| has three arguments |ATOMLIST|, |SUBSLIST| +% and |FUSE| as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \fivefuseh(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to e, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $5$) represents a plus charge on a hetero atom +% at the $n$-position. +% +% \begin{verbatim} +% BONDLIST: list of inner double bonds +% +% a : 1,2-double bond +% b : 2,3-double bond +% c : 4,3-double bond +% d : 4,5-double bond +% e : 5,1-double bond +% A : aromatic circle +% {n+} : plus at the n-nitrogen atom (n = 1 to 5) +% {0+} : plus (or others) at the center +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 5 atoms) +% +% for n = 1 to 5 +% +% n : Hetero atom, e.g. N, O, etc. at n-position +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 5 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, c, d, or e) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, c, d, or e) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \fivefuseh{1==N}{1==H;2==F}{a} +% \end{verbatim} +% +% \begin{macro}{\fivefuseh} +% \begin{macro}{\@five@fuseh} +% \begin{macro}{\@five@@fuseh} +% \begin{macro}{\@fivefuseh} +% \begin{macrocode} +\def\fivefuseh{\@ifnextchar({\@five@fuseh(@}{\@five@fuseh(@)}} +\def\@five@fuseh(#1){\@ifnextchar[{\@five@@fuseh(#1)[@}% +{\@five@@fuseh(#1)[@]}} +\def\@five@@fuseh(#1)[#2]#3#4#5{\@ifnextchar[% +{\@fivefuseh(#1)[#2]{#3}{#4}{#5}[@}% +{\@fivefuseh(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@fivefuseh(#1)[#2]#3#4#5[#6]{% +\iniatom\iniflag%initialize +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\test@vertix@sixv{#3}{d}{c}{b}{f}{e}{@}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adjustment of attached positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\fivefuseposh{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else + \begin{picture}(800,880)(-240,-400)% + \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}% + \put(-\noshift,-\noshift){\circle{50}}% + \typeout{command `fivefuseh' origin: % + (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +% changed FUSE to a list 1993/11/21 by Shinsaku Fujita +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\set@skel@bondh{#1}{a}{c}% bond between 1 and 2 \@aaa -> \skbondc etc +\set@skel@bondh{#1}{b}{b}% bond between 2 and 3 \@bbb -> \skbondb etc +\set@skel@longbond{#1}{c}{hskbondvert}% + % bond between 3 and 4 \@ccc -> \hskbondvert etc +\set@skel@bondh{#1}{d}{e}% bond between 4 and 5 \@ddd -> \skbonde etc +\set@skel@bondh{#1}{e}{d}% bond between 5 and 6 \@eee -> \skbondd etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r% +\else \if\member a\relax% + \hbondc% +\else \if\member b\relax% + \hbondb% +\else \if\member c\relax% + \hbondvert% +\else \if\member d\relax% + \hbonde% +\else \if\member e\relax% + \hbondd% +\else \if\member A%left aromatic circle + \put(233,0){\circle{180}}% %circle +\else +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% + \expandafter\twoCH@@R\member//% + \set@fusionadd@fiveh +\fi\fi\fi\fi\fi\fi\fi}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%% +% % setting heteroatoms % +% %%%%%%%%%%%%%%%%%%%%%%% +\set@hetatom@sixh{#3}{5}{1}{5}{-1}% % for 1 to 3 +\set@hetatom@sixh{#3}{10}{4}{7}{-1}% % for 4 to 5 +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\setsixringh{#4}{5}{1}{5}{-1}% % for 1 to 3 +\setsixringh{#4}{10}{4}{7}{-1}% % for 4 to 5 +\end{picture}% +{\let\XyMTeXWarning\@gobble +\fivefuseposh{#5}}%for FuseWaring when nested% +\iniatom\iniflag}% %end of \fivefuseh macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\fivefuseposh| is used in the definition of +% the |\sixfusehi| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\fivefuseposh} +% \begin{macrocode} +\def\fivefuseposh#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer c\relax + \XyMTeXWarning{Not-used fusion at bond `c'}% +\fi +\if\memBer C\relax + \XyMTeXWarning{Not-used fusion at bond `C'}% +\fi +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `B'}% + \else + \gdef\fuseAx{103}\gdef\fuseAy{171}% + \gdef\fuseBx{303}\gdef\fuseBy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `b'}% + \else + \gdef\fuseBx{103}\gdef\fuseBy{171}% + \gdef\fuseAx{303}\gdef\fuseAy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `A'}% + \else + \gdef\fuseAx{303}\gdef\fuseAy{171}% + \gdef\fuseBx{406}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `a'}% + \else + \gdef\fuseBx{303}\gdef\fuseBy{171}% + \gdef\fuseAx{406}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer E\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `E'}% + \else + \gdef\fuseAx{406}\gdef\fuseAy{0}% + \gdef\fuseBx{303}\gdef\fuseBy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer e\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `e'}% + \else + \gdef\fuseBx{406}\gdef\fuseBy{0}% + \gdef\fuseAx{303}\gdef\fuseAy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer D\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `D'}% + \else + \gdef\fuseAx{303}\gdef\fuseAy{-171}% + \gdef\fuseBx{103}\gdef\fuseBy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer d\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `d'}% + \else + \gdef\fuseBx{303}\gdef\fuseBy{-171}% + \gdef\fuseAx{103}\gdef\fuseAy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +}}}% end of the macro \fivefuseposh +% \end{macrocode} +% \end{macro} +% +% \subsection{Inverse horizontal type} +% +% The macro |\fivefusehi| typesets a five-membered fragment that can be +% fused to another +% ring structure to produce a new ring system. The following +% numbering is adopted in this macro. +% +% \begin{verbatim} +% ************************************ +% * five-membered fusing unit * +% * (horizontal type, inverse type) * +% ************************************ +% +% 2 ----- 3 +% * | +% the original point 1 * | +% * | +% _____| +% 5 4 +% \end{verbatim} +% +% The macro |\fivefusehi| has three arguments |ATOMLIST|, |SUBSLIST| +% and |FUSE| +% as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \fivefusehi(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to e, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $5$) represents a plus charge on a hetero atom +% at the $n$-position. +% +% \begin{verbatim} +% BONDLIST: list of inner double bonds +% +% a : 1,2-double bond +% b : 2,3-double bond +% c : 4,3-double bond +% d : 4,5-double bond +% e : 5,1-double bond +% A : aromatic circle +% {n+} : plus at the n-nitrogen atom (n = 1 to 5) +% {0+} : plus (or others) at the center +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 5 atoms) +% +% for n = 1 to 5 +% +% n : Hetero atom, e.g. N, O, etc. at n-position +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 5 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, c, d, or e) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, c, d, e, or f) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \fivefusehi{1==N}{1==H;2==F}{a} +% \end{verbatim} +% +% \begin{macro}{\fivefusehi} +% \begin{macro}{\@five@fusehi} +% \begin{macro}{\@five@@fusehi} +% \begin{macro}{\@fivefusehi} +% \begin{macrocode} +\def\fivefusehi{\@ifnextchar({\@five@fusehi(@}{\@five@fusehi(@)}} +\def\@five@fusehi(#1){\@ifnextchar[{\@five@@fusehi(#1)[@}% +{\@five@@fusehi(#1)[@]}} +\def\@five@@fusehi(#1)[#2]#3#4#5{\@ifnextchar[% +{\@fivefusehi(#1)[#2]{#3}{#4}{#5}[@}% +{\@fivefusehi(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@fivefusehi(#1)[#2]#3#4#5[#6]{% +\iniatom\iniflag%initialize +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\test@vertix@sixv{#3}{a}{b}{c}{e}{f}{@}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adjustment of attached positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\fivefuseposhi{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else + \begin{picture}(800,880)(-240,-400)% + \iforigpt \put(-\shifti,-\shiftii){\circle*{50}}% + \put(-\noshift,-\noshift){\circle{50}}% + \typeout{command `fivefusehi' origin: % + (\the\noshift,\the\noshift) ---> (\the\shifti,\the\shiftii)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +% changed FUSE to a list 1993/11/21 by Shinsaku Fujita +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\set@skel@bondh{#1}{a}{a}% bond between 1 and 2 \@aaa -> \hskbonda etc +\set@skel@bondh{#1}{b}{b}% bond between 2 and 3 \@bbb -> \hskbondb etc +\set@skel@longbond{#1}{c}{hskbondverti}% + % bond between 3 and 4 \@ccc -> \hskbondverti etc +\set@skel@bondh{#1}{d}{e}% bond between 4 and 5 \@ddd -> \hskbonde etc +\set@skel@bondh{#1}{e}{f}% bond between 5 and 6 \@eee -> \hskbondf etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r% +\else \if\member a\relax% + \hbonda% +\else \if\member b\relax% + \hbondb% +\else \if\member c\relax% + \hbondverti% +\else \if\member d\relax% + \hbonde% +\else \if\member e\relax% + \hbondf% +\else \if\member A%left aromatic circle + \put(173,0){\circle{180}}% %circle +\else +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% + \expandafter\twoCH@@R\member//% + \set@fusionadd@fivehi +\fi\fi\fi\fi\fi\fi\fi}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%% +% % setting heteroatoms % +% %%%%%%%%%%%%%%%%%%%%%%% +\set@hetatom@sixh{#3}{0}{0}{4}{0}% % for 1 to 3 +\set@hetatom@sixh{#3}{1}{4}{7}{0}% % for 4 to 5 +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\setsixringh{#4}{0}{0}{4}{0}% % for 1 to 3 +\setsixringh{#4}{1}{4}{7}{0}% % for 4 to 5 +\end{picture}% +{\let\XyMTeXWarning\@gobble +\fivefuseposhi{#5}}%for FuseWaring when nested +\iniatom\iniflag}% %end of \fivefusehi macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\fivefuseposhi| is used in the definition of +% the |\sixfuseh| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\fivefuseposhi} +% \begin{macrocode} +\def\fivefuseposhi#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `a'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \gdef\fuseBx{103}\gdef\fuseBy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `A'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \gdef\fuseAx{103}\gdef\fuseAy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `b'}% + \else + \gdef\fuseAx{103}\gdef\fuseAy{171}% + \gdef\fuseBx{303}\gdef\fuseBy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseBx{103}\gdef\fuseBy{171}% + \gdef\fuseAx{303}\gdef\fuseAy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer c\relax + \XyMTeXWarning{Not-used fusion at bond `c'}% +\fi +\if\memBer C\relax + \XyMTeXWarning{Not-used fusion at bond `C'}% +\fi +\if\memBer d\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `d'}% + \else + \gdef\fuseAx{303}\gdef\fuseAy{-171}% + \gdef\fuseBx{103}\gdef\fuseBy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer D\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `D'}% + \else + \gdef\fuseBx{303}\gdef\fuseBy{-171}% + \gdef\fuseAx{103}\gdef\fuseAy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer e\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `e'}% + \else + \gdef\fuseAx{103}\gdef\fuseAy{-171}% + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer E\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `E'}% + \else + \gdef\fuseBx{103}\gdef\fuseBy{-171}% + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi}}}% end of the macro \fivefuseposhi +% \end{macrocode} +% \end{macro} +% +% \section{Four-membered fused ring unit} +% +% The macro |\fourfuse| typesets a four-membered ring unit for ring fusion. +% The following numbering is adopted in this macro. +% +% \begin{verbatim} +% ************************** +% * fourfuse derivatives * +% * (vertical type) * +% ************************** +% The following numbering is adopted in this macro. +% +% c +% 4 _____ 3 +% d | | b +% | | +% 1 ----- 2<===== the original point +% a +% \end{verbatim} +% +% The macro |\fourfuse| has two arguments |ATOMLIST|, |SUBSLIST| and |FUSE| +% as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \fourfuse(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to e, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $4$) represents a plus charge on a hetero atom +% at the $n$-position. +% +% \begin{verbatim} +% BONDLIST: list of inner double bonds +% +% a : 1,2-double bond +% b : 2,3-double bond +% c : 4,3-double bond +% e : 4,1-double bond +% +% {n+} : plus at the n-nitrogen atom (n = 1 to 4) +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 4 atoms) +% +% for n = 1 to 4 +% +% n : Hetero atom, e.g. N, O, etc. at n-position +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 4 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, c, or d) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, c, or d) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \fourfuse{1==N}{1==H;2==F}{c} +% \fourfuse[c]{1==N}{1==Cl;4==F;2==CH$_{3}$}{a} +% \end{verbatim} +% +% \changes{v1.02}{1998/10/31}{Adding \cs{ylposition}, \cs{if@ylsw}, +% \cs{yl@shifti}, \cs{@ylii}, \cs{yl@shiftii}, \cs{@ylii}, +% \cs{yl@xdiff} and \cs{yl@ydiff}} +% \changes{v2.00}{1998/12/5}{Add: spiro and fused rings} +% +% \begin{macro}{\fourfuse} +% \begin{macro}{\@four@fuse} +% \begin{macro}{\@four@@fuse} +% \begin{macro}{\@fourfuse} +% \begin{macrocode} +\def\fourfuse{\@ifnextchar({\@four@fuse(@}{\@four@fuse(@)}} +\def\@four@fuse(#1){\@ifnextchar[{\@four@@fuse(#1)[@}% +{\@four@@fuse(#1)[@]}} +\def\@four@@fuse(#1)[#2]#3#4#5{\@ifnextchar[% +{\@fourfuse(#1)[#2]{#3}{#4}{#5}[@}% +{\@fourfuse(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@fourfuse(#1)[#2]#3#4#5[#6]{% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize +\test@vertix@sixv{#3}{e}{c}{b}{f}{@}{@}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adustment of subs positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\fourfusepos{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else +\begin{picture}(800,880)(-571,-137)% + \iforigpt\put(-571,-137){\circle*{50}}% + \put(-171,103){\circle{50}}% + \typeout{command `fourfuse' origin: % + (\the\noshift,\the\noshift) ---> (\the\shiftii,\the\shifti)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\put(0,0){\set@skel@longbond{#1}{a}{skbondshorizi}}% + % bond between 1 and 2 \@aaa -> \skbondshorizi etc +\put(-142,0){\set@skel@bond{#1}{b}{b}}% + % bond between 2 and 3 \@bbb -> \skbondb etc +\put(0,0){\set@skel@longbond{#1}{c}{skbondshoriz}}% + % bond between 3 and 4 \@ccc -> \skbondshoriz etc +\put(0,0){\set@skel@bond{#1}{d}{e}}% + % bond between 4 and 1 \@ddd -> \skbonde etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r% +\else\if\member a\relax \put(0,0){\bondshorizi}% +\else\if\member b\relax \put(-142,0){\bondb}% +\else\if\member c\relax \put(0,0){\bondshoriz}% +\else\if\member d\relax \put(0,0){\bonde}% +\else +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% + \expandafter\twoCH@@R\member//% + \set@fusionadd@fourv +\fi\fi\fi\fi\fi}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%% +% % setting heteroatoms % +% %%%%%%%%%%%%%%%%%%%%%%% +\put(-142,0){\set@hetatom@sixv{#3}{5}{1}{4}{-1}}% for 2 to 3 +\put(0,0){\set@hetatom@sixv{#3}{4}{4}{6}{0}}% for 1 +\put(0,0){\set@hetatom@sixv{#3}{2}{5}{7}{0}}% for 4 +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\put(-142,0){\setsixringv{#4}{5}{1}{4}{-1}}% for 2 to 3 +\put(0,0){\setsixringv{#4}{4}{4}{6}{0}}% for 1 +\put(0,0){\setsixringv{#4}{2}{5}{7}{0}}% for 4 +\end{picture}% +\fourfusepos{#5}%%for FuseWaring when nested +\iniatom\iniflag +\global\@smallringswtrue%for permition at a center bond +}% %end of \fourfuse macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\fourfusepos| is used in the definition of +% the |\sixfuseh| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\fourfusepos} +% \begin{macrocode} +\def\fourfusepos#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `a'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{103}% + \gdef\fuseBx{29}\gdef\fuseBy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `A'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \gdef\fuseAx{29}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `b'}% + \else + \gdef\fuseAx{29}\gdef\fuseAy{103}% + \gdef\fuseBx{29}\gdef\fuseBy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseBx{29}\gdef\fuseBy{103}% + \gdef\fuseAx{29}\gdef\fuseAy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer c\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `c'}% + \else + \gdef\fuseAx{29}\gdef\fuseAy{303}% + \gdef\fuseBx{-171}\gdef\fuseBy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer C\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `C'}% + \else + \gdef\fuseBx{29}\gdef\fuseBy{303}% + \gdef\fuseAx{-171}\gdef\fuseAy{303}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer d\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `d'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{303}% + \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer D\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `D'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{303}% + \gdef\fuseAx{-171}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +}}}% end of the macro \fourfusepos +% \end{macrocode} +% \end{macro} +% +% \section{Three-membered fusing unit} +% \subsection{Vertical type} +% +% The macro |\threefusev| typesets a three-membered ring to be fused. +% The following numbering is adopted in this macro. +% +% \begin{verbatim} +% ********************** +% * theree fusing unit * +% * (vertical type) * +% ********************** +% +% b +% 3--------2 +% c ` / a +% `1/ <===== the original point +% \end{verbatim} +% +% The macro |\threefusev| has two arguments |ATOMLIST|, |SUBSLIST| and +% |FUSE| as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \threefusev(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to c, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $3$) represents a plus charge on a hetero atom +% at the $n$-position. +% The option `$n+$' ($n=4$ to $6$) represents a plus charge outside the ring. +% The option `$0+$' typesets a plus charge at the center of the ring. +% +% \begin{verbatim} +% BONDLIST = +% +% none : saturated +% a : 1,2-double bond +% b : 2,3-double bond +% c : 3,1-double bond +% A : aromatic circle +% {n+} : plus at the n-hetero atom (n = 1 to 3) +% : n=4 -- outer plus at 1 position +% : n=5 -- outer plus at 2 position +% : n=6 -- outer plus at 3 position +% {0+} : plus at the center of a cyclopropane ring +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 3 atoms) +% +% for n = 1 to 3 +% +% n : Hetero atom, e.g. N, O, etc. at n-position, +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 3 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, or c) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, or c) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \threefusev{1==N}{1==Cl;2==F}{b} +% \end{verbatim} +% +% \changes{v1.02}{1998/10/31}{Adding \cs{ylposition}, \cs{if@ylsw}, +% \cs{yl@shifti}, \cs{@ylii}, \cs{yl@shiftii}, \cs{@ylii}, +% \cs{yl@xdiff} and \cs{yl@ydiff}} +% \changes{v2.00}{1998/12/5}{Add: spiro and fused rings} +% +% \begin{macro}{\threefusev} +% \begin{macro}{\@three@fusev} +% \begin{macro}{\@three@@fusev} +% \begin{macro}{\@threefusev} +% \begin{macrocode} +\def\threefusev{\@ifnextchar({\@three@fusev(@}{\@three@fusev(@)}} +\def\@three@fusev(#1){\@ifnextchar[{\@three@@fusev(#1)[@}% +{\@three@@fusev(#1)[@]}} +\def\@three@@fusev(#1)[#2]#3#4#5{\@ifnextchar[% +{\@threefusev(#1)[#2]{#3}{#4}{#5}[@}% +{\@threefusev(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@threefusev(#1)[#2]#3#4#5[#6]{% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize +\test@vertix@sixv{#3}{d}{b}{f}{@}{@}{@}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adustment of subs positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\threefuseposv{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else +\begin{picture}(800,580)(-468,-240)% + \iforigpt \put(-468,-240){\circle*{50}}% + \put(-68,0){\circle{50}}% + \typeout{command `threefusevv' origin: % + (68,0) ---> (468,240)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\put(-68,0){\set@skel@longbond{#1}{a}{skbondtria}}% + % bond between 1 and 2 \@aaa -> \skbondtria etc +\put(0,-132){\set@skel@longbond{#1}{b}{skbondshoriz}}% + % bond between 2 and 3 \@bbb -> \skbondb etc +\put(-68,0){\set@skel@longbond{#1}{c}{skbondtrib}}% + % bond between 3 and 1 \@ccc -> \skbondtria etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r\relax% +\else\if\member a\relax\put(-68,0){\bondtria}% +\else\if\member b\relax\put(0,-126){\bondshoriz}% +\else\if\member c\relax\put(-68,0){\bondtrib}% +\else\if\member A\relax% aromatic circle + \put(-70,108){\circle{100}}% %circle +\else +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% + \expandafter\twoCH@@R\member//% + \set@fusionadd@threev +\fi\fi\fi\fi\fi% +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting hetero atoms % +% %%%%%%%%%%%%%%%%%%%%%%%% +\put(-68,0){\set@hetatom@sixv{#3}{3}{3}{5}{0}% +\if@clip\global\@cliptrue\fi +}%subst 1 +\put(-142,-132){\set@hetatom@sixv{#3}{0}{1}{3}{0}% +\if@bclip\global\@bcliptrue\fi +}%subst 2 +\put(0,-132){\set@hetatom@sixv{#3}{3}{5}{7}{0}% +\if@fclip\global\@fcliptrue\fi +}%subst 3 +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\put(-68,0){\setsixringv{#4}{3}{3}{5}{0}}%subst 1 +\put(-142,-132){\setsixringv{#4}{0}{1}{3}{0}}%subst 2 +\put(0,-132){\setsixringv{#4}{3}{5}{7}{0}}%subst 3 +\end{picture}% +\threefuseposv{#5}%%for FuseWaring when nested +\iniatom\iniflag +\global\@smallringswtrue%for permition at a center bond +}% %end of \threefusev macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\threefuseposv| is used in the definition of +% the |\threefusev| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\threefuseposv} +% \begin{macrocode} +\def\threefuseposv#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `a'}% + \else + \gdef\fuseAx{-68}\gdef\fuseAy{0}% +% \gdef\fuseBx{29}\gdef\fuseBy{171}% + \gdef\fuseBx{35}\gdef\fuseBy{171}%corrected + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `A'}% + \else +% \gdef\fuseBx{-68}\gdef\fuseBy{0}% + \gdef\fuseBx{-74}\gdef\fuseBy{0}%corrected + \gdef\fuseAx{29}\gdef\fuseAy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `b'}% + \else + \gdef\fuseAx{29}\gdef\fuseAy{171}% + \gdef\fuseBx{-171}\gdef\fuseBy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseBx{29}\gdef\fuseBy{171}% + \gdef\fuseAx{-171}\gdef\fuseAy{171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer c\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `c'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{171}% + \gdef\fuseBx{-68}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer C\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `C'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{171}% + \gdef\fuseAx{-68}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +}}}% end of the macro \threefuseposv +% \end{macrocode} +% \end{macro} +% +% \subsection{Inverse vertical type} +% +% The macro |\threefusevi| typesets a three-membered ring of +% inverse vertical type. The following numbering is adopted +% in this macro. +% \changes{v1.02}{1998/10/20}{Newly added commands: +% \cs{threefusevi}} +% +% \begin{verbatim} +% **************************** +% * thereehetero derivatives * +% * (inverse vertical type) * +% **************************** +% +% /1` <===== the original point +% c / ` a +% 3--------2 +% b +% \end{verbatim} +% +% The macro |\threefusevi| has two arguments |ATOMLIST|, |SUBSLIST| and |FUSE| +% as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \threefusevi(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to c, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $3$) represents a plus charge on a hetero atom +% at the $n$-position. +% The option `$n+$' ($n=4$ to $6$) represents a plus charge outside the ring. +% The option `$0+$' typesets a plus charge at the center of the ring. +% +% \begin{verbatim} +% BONDLIST = +% +% none : saturated +% a : 1,2-double bond +% b : 2,3-double bond +% c : 3,1-double bond +% A : aromatic circle +% {n+} : plus at the n-hetero atom (n = 1 to 3) +% : n=4 -- outer plus at 1 position +% : n=5 -- outer plus at 2 position +% : n=6 -- outer plus at 3 position +% {0+} : plus at the center of a cyclopropane ring +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 3 atoms) +% +% for n = 1 to 3 +% +% n : Hetero atom, e.g. N, O, etc. at n-position, +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 3 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, or c) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, or c) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \threefusevi{1==N}{1==Cl;2==F}{c} +% \threefusevi[c]{1==N}{1==Cl;3==F;2==CH$_{3}$}{a} +% \threefusevi{1==N}{1D==O}{b} +% \end{verbatim} +% +% \changes{v1.02}{1998/10/31}{Adding \cs{ylposition}, \cs{if@ylsw}, +% \cs{yl@shifti}, \cs{@ylii}, \cs{yl@shiftii}, \cs{@ylii}, +% \cs{yl@xdiff} and \cs{yl@ydiff}} +% \changes{v2.00}{1998/12/5}{Add: spiro and fused rings} +% +% \begin{macro}{\threefusevi} +% \begin{macro}{\@three@fusevi} +% \begin{macro}{\@three@@fusevi} +% \begin{macro}{\@threefusevi} +% \begin{macrocode} +\def\threefusevi{\@ifnextchar({\@three@fusevi(@}{\@three@fusevi(@)}} +\def\@three@fusevi(#1){\@ifnextchar[{\@three@@fusevi(#1)[@}% +{\@three@@fusevi(#1)[@]}} +\def\@three@@fusevi(#1)[#2]#3#4#5{\@ifnextchar[% +{\@threefusevi(#1)[#2]{#3}{#4}{#5}[@}% +{\@threefusevi(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@threefusevi(#1)[#2]#3#4#5[#6]{% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize +\test@vertix@sixv{#3}{a}{c}{e}{@}{@}{@}% +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adustment of subs positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\threefuseposvi{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else +\begin{picture}(800,580)(-468,-340)% + \iforigpt \put(-468,-340){\circle*{50}}% + \put(-68,0){\circle{50}}% + \typeout{command `threefusevi' origin: % + (0,0) ---> (-468,-340)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\put(-68,0){\set@skel@longbond{#1}{a}{skBondtria}}% + % bond between 1 and 2 \@aaa -> \skBondtria etc +\put(0,-275){\set@skel@longbond{#1}{b}{skbondshorizi}}% + % bond between 2 and 3 \@bbb -> \skbondb etc +\put(-68,0){\set@skel@longbond{#1}{c}{skBondtrib}}% + % bond between 3 and 1 \@ccc -> \skBondtrib etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r\relax% +\else\if\member a\relax\put(-68,0){\Bondtria}% +\else\if\member b\relax\put(0,-274){\bondshorizi}% +\else\if\member c\relax\put(-68,0){\Bondtrib}% +\else\if\member A\relax% aromatic circle + \put(-70,-108){\circle{100}}% %circle +\else +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% + \expandafter\twoCH@@R\member//% + \set@fusionadd@threevi +\fi\fi\fi\fi\fi% +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting hetero atoms % +% %%%%%%%%%%%%%%%%%%%%%%%% +\put(-68,-406){\set@hetatom@sixv{#3}{0}{0}{2}{0}% +\if@aclip\global\@acliptrue\fi +}%subst 1 +\put(0,-275){\set@hetatom@sixv{#3}{2}{4}{6}{0}% +\if@cclip\global\@ccliptrue\fi +}%subst 3 +\put(-142,-275){\set@hetatom@sixv{#3}{1}{2}{4}{0}% +\if@eclip\global\@ecliptrue\fi +}%subst 2 +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\put(-68,-406){\setsixringv{#4}{0}{0}{2}{0}}%subst 1 +\put(0,-275){\setsixringv{#4}{2}{4}{6}{0}}%subst 3 +\put(-142,-275){\setsixringv{#4}{1}{2}{4}{0}}%subst 2 +\end{picture}% +\threefuseposvi{#5}%%for FuseWaring when nested +\iniatom\iniflag +\global\@smallringswtrue%for permition at a center bond +}% %end of \threefusevi macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\threefuseposvi| is used in the definition of +% the |\threefusev| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\threefuseposvi} +% \begin{macrocode} +\def\threefuseposvi#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `a'}% + \else + \gdef\fuseAx{-68}\gdef\fuseAy{0}% +% \gdef\fuseBx{29}\gdef\fuseBy{-171}% + \gdef\fuseBx{35}\gdef\fuseBy{-171}%corrected + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `A'}% + \else +% \gdef\fuseBx{-68}\gdef\fuseBy{0}% + \gdef\fuseBx{-74}\gdef\fuseBy{0}%corrected + \gdef\fuseAx{29}\gdef\fuseAy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `b'}% + \else + \gdef\fuseAx{29}\gdef\fuseAy{-171}% + \gdef\fuseBx{-171}\gdef\fuseBy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseBx{29}\gdef\fuseBy{-171}% + \gdef\fuseAx{-171}\gdef\fuseAy{-171}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer c\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `c'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{-171}% + \gdef\fuseBx{-68}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer C\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `C'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{-171}% + \gdef\fuseAx{-68}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +}}}% end of the macro \threefuseposvi +% \end{macrocode} +% \end{macro} +% +% \subsection{Horizontal type} +% +% The macro |\threefuseh| typesets a three-membered ring to be fused. +% The following numbering is adopted in this macro. +% +% \begin{verbatim} +% **************************** +% * thereehetero fusing unit * +% * (horizontal type) * +% **************************** + +% aaa fff +% 3 +% | ` c +% b | 1 bbb ccc +% | / a +% 2/ +% ddd eee +% +% \end{verbatim} +% +% The macro |\threefuseh| has two arguments |ATOMLIST|, |SUBSLIST| and |FUSE| +% as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \threefuseh(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to c, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $3$) represents a plus charge on a hetero atom +% at the $n$-position. +% The option `$n+$' ($n=4$ to $6$) represents a plus charge outside the ring. +% The option `$0+$' typesets a plus charge at the center of the ring. +% +% \begin{verbatim} +% BONDLIST = +% +% none : saturated +% a : 1,2-double bond +% b : 2,3-double bond +% c : 3,1-double bond +% A : aromatic circle +% {n+} : plus at the n-hetero atom (n = 1 to 3) +% : n=4 -- outer plus at 1 position +% : n=5 -- outer plus at 2 position +% : n=6 -- outer plus at 3 position +% {0+} : plus at the center of a cyclopropane ring +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 3 atoms) +% +% for n = 1 to 3 +% +% n : Hetero atom, e.g. N, O, etc. at n-position, +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 3 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, or c) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, or c) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \threefuseh{1==N}{1==Cl;2==F}{c} +% \end{verbatim} +% +% \changes{v1.02}{1998/10/31}{Adding \cs{ylposition}, \cs{if@ylsw}, +% \cs{yl@shifti}, \cs{@ylii}, \cs{yl@shiftii}, \cs{@ylii}, +% \cs{yl@xdiff} and \cs{yl@ydiff}} +% \changes{v2.00}{1998/12/5}{Add: spiro and fused rings} +% +% \begin{macro}{\threefuseh} +% \begin{macro}{\@three@fuseh} +% \begin{macro}{\@three@@fuseh} +% \begin{macro}{\@threefuseh} +% \begin{macrocode} +\def\threefuseh{\@ifnextchar({\@three@fuseh(@}{\@three@fuseh(@)}} +\def\@three@fuseh(#1){\@ifnextchar[{\@three@@fuseh(#1)[@}% +{\@three@@fuseh(#1)[@]}} +\def\@three@@fuseh(#1)[#2]#3#4#5{\@ifnextchar[% +{\@threefuseh(#1)[#2]{#3}{#4}{#5}[@}% +{\@threefuseh(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@threefuseh(#1)[#2]#3#4#5[#6]{% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize +\test@vertix@sixv{#3}{d}{f}{b}{@}{@}{@}%tentative use for six-h +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adustment of subs positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\threefuseposh{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else +\begin{picture}(580,700)(-200,-240)% + \iforigpt \put(-200,-200){\circle*{50}}% + \put(0,0){\circle{50}}% + \typeout{command `threefuseh' origin: % + (0,0) ---> (200,200)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % retreatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize +\test@vertix@sixv{#3}{c}{e}{a}{@}{@}{@}% +\test@vertix@sixv{#3}{b}{d}{f}{@}{@}{@}% +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\put(0,0){\set@skel@bond{#1}{a}{c}}% + % bond between 1 and 2 \@aaa -> \skbondc etc +\put(171,-103){\set@skel@bond{#1}{b}{e}}% + % bond between 2 and 3 \@bbb -> \skbonde etc +\put(0,-200){\set@skel@bond{#1}{c}{a}}% + % bond between 3 and 1 \@ccc -> \skbonda etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r\relax% +\else\if\member a\relax\put(0,0){\bondc}% +\else\if\member b\relax\put(171,-103){\bonde}% +\else\if\member c\relax\put(0,-200){\bonda}% +\else\if\member A\relax% aromatic circle + \put(70,103){\circle{100}}% %circle +\else +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% + \expandafter\twoCH@@R\member//% + \set@fusionadd@threeh +\fi\fi\fi\fi\fi% +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting hetero atoms % +% %%%%%%%%%%%%%%%%%%%%%%%% +\iniflag +%\put(-235,103){\set@hetatom@sixh{#3}{3}{3}{5}{0}% +\put(-215,103){\set@hetatom@sixh{#3}{3}{3}{5}{0}% +\if@clip \global\@cliptrue\fi}%subst 1 <--six h 4 +\put(-103,29){\set@hetatom@sixh{#3}{-1}{1}{3}{0}% +\if@bclip \global\@bcliptrue\fi}%subst 3 <--six h 2 +\put(-103,171){\set@hetatom@sixh{#3}{4}{5}{7}{0}% +\if@fclip \global\@fcliptrue\fi}%subst 2 <--six h 6 +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\put(-235,103){\setsixringh{#4}{3}{3}{5}{0}}%subst 1 +\put(-103,29){\setsixringh{#4}{-1}{1}{3}{0}}%subst 3 +\put(-103,171){\setsixringh{#4}{4}{5}{7}{0}}%subst 2 +\end{picture}% +\threefuseposh{#5}%%for FuseWaring when nested +\iniatom\iniflag +\global\@smallringswtrue%for permition at a center bond +}% %end of \threefuseh macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\threefuseposh| is used in the definition of +% the |\threefusev| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\threefuseposh} +% \begin{macrocode} +\def\threefuseposh#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `a'}% + \else + \gdef\fuseAx{171}\gdef\fuseAy{103}%corrected + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `A'}% + \else + \gdef\fuseBx{171}\gdef\fuseBy{103}% + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `b'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \gdef\fuseBx{0}\gdef\fuseBy{200}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \gdef\fuseAx{0}\gdef\fuseAy{200}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer c\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `c'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{200}% +% \gdef\fuseBx{171}\gdef\fuseBy{103}% + \gdef\fuseBx{171}\gdef\fuseBy{97}%corrected + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer C\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `C'}% + \else +% \gdef\fuseBx{0}\gdef\fuseBy{200}% + \gdef\fuseBx{0}\gdef\fuseBy{206}%corrected + \gdef\fuseAx{171}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +}}}% end of the macro \threefuseposh +% \end{macrocode} +% \end{macro} +% +% \subsection{Inverse horizontal type} +% +% The macro |\threefusehi| typesets a three-membered ring to be fused. +% The following numbering is adopted in this macro. +% +% \begin{verbatim} +% ******************************* +% * thereehetero fusing unit * +% * (vertical horizontal type) * +% ******************************* +% +% aaa bbb +% c 3 +% / | +% eee 1 | b +% fff a` | +% 2 <---original point +% ccc ddd +% \end{verbatim} +% +% The macro |\threefusehi| has two arguments |ATOMLIST|, |SUBSLIST| and |FUSE| +% as well as an optional argument |BONDLIST|. +% Two optional arguments |SKBONDLIST| and |OMIT| are added to +% treat stereochemical information or other bond situations. +% +% \begin{verbatim} +% \threefusehi(SKBONDLIST)[BONDLIST]{ATOMLIST}{SUBSLIST}{FUSE}[OMIT] +% \end{verbatim} +% +% The |SKBONDLIST| argument contains pairs of two alphabets in +% parentheses, e.g. (\{bA\}\{fB\}). Each pair contains a lowercase +% character selected from bond specifiers `a' to `f' and a uppercase +% character `A' or `B'. +% +% The |BONDLIST| argument contains one +% character selected from a to c, each of which indicates the presence of +% an inner (endcyclic) double bond on the corresponding position. +% The option `$n+$' ($n=1$ to $3$) represents a plus charge on a hetero atom +% at the $n$-position. +% The option `$n+$' ($n=4$ to $6$) represents a plus charge outside the ring. +% The option `$0+$' typesets a plus charge at the center of the ring. +% +% \begin{verbatim} +% BONDLIST = +% +% none : saturated +% a : 1,2-double bond +% b : 2,3-double bond +% c : 3,1-double bond +% A : aromatic circle +% {n+} : plus at the n-hetero atom (n = 1 to 3) +% : n=4 -- outer plus at 1 position +% : n=5 -- outer plus at 2 position +% : n=6 -- outer plus at 3 position +% {0+} : plus at the center of a cyclopropane ring +% \end{verbatim} +% +% The |ATOMLIST| argument contains one or more heteroatom descriptors +% which are separated from each other by a semicolon. Each heteroatom +% descriptor consists of a locant number and a heteroatom, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% ATOMLIST: list of heteroatoms (max 3 atoms) +% +% for n = 1 to 3 +% +% n : Hetero atom, e.g. N, O, etc. at n-position, +% e.g. 1==N for N at 1-position +% \end{verbatim} +% +% The |SUBSLIST| argument contains one or more substitution descriptors +% which are separated from each other by a semicolon. Each substitution +% descriptor has a locant number with a bond modifier and a substituent, +% where these are separated with a double equality symbol. +% +% \begin{verbatim} +% SUBSLIST: list of substituents +% +% for n = 1 to 3 +% +% nD : exocyclic double bond at n-atom +% n or nS : exocyclic single bond at n-atom +% nA : alpha single bond at n-atom +% nB : beta single bond at n-atom +% nSA : alpha single bond at n-atom (boldface) +% nSB : beta single bond at n-atom (dotted line) +% nSa : alpha (not specified) single bond at n-atom +% nSb : beta (not specified) single bond at n-atom +% +% nSd : alpha single bond at n-atom (dotted line) +% with an alternative direction to nSA +% nSu : beta single bond at n-atom (boldface) +% with an alternative direction to nSB +% nFA : alpha single bond at n-atom (dotted line) +% for ring fusion +% nFB : beta single bond at n-atom (boldface) +% for ring fusion +% nGA : alpha single bond at n-atom (dotted line) +% for the other ring fusion +% nGB : beta single bond at n-atom (boldface) +% for the other ring fusion +% \end{verbatim} +% +% The argument |FUSE| represents one bond to be omitted. +% The omitted edge is regarded as a fused position. +% +% \begin{verbatim} +% FUSE: one bond omitted (a, b, or c) +% \end{verbatim} +% +% The argument |OMIT| represents one or more bonds to be omitted. +% The omitted edges are regarded as non-fused positions. +% +% \begin{verbatim} +% OMIT: one or more bonds omitted (a, b, or c) +% \end{verbatim} +% +% Several examples are shown as follows. +% \begin{verbatim} +% e.g. +% +% \threefusehi{1==N}{1==Cl;2==F}{c} +% \threefusehi[c]{1==N}{1==Cl;3==F;2==CH$_{3}$}{a} +% \end{verbatim} +% +% \changes{v1.02}{1998/10/31}{Adding \cs{ylposition}, \cs{if@ylsw}, +% \cs{yl@shifti}, \cs{@ylii}, \cs{yl@shiftii}, \cs{@ylii}, +% \cs{yl@xdiff} and \cs{yl@ydiff}} +% \changes{v2.00}{1998/12/5}{Add: spiro and fused rings} +% +% \begin{macro}{\threefusehi} +% \begin{macro}{\@three@fusehi} +% \begin{macro}{\@three@@fusehi} +% \begin{macro}{\@threefusehi} +% \begin{macrocode} +\def\threefusehi{\@ifnextchar({\@three@fusehi(@}{\@three@fusehi(@)}} +\def\@three@fusehi(#1){\@ifnextchar[{\@three@@fusehi(#1)[@}% +{\@three@@fusehi(#1)[@]}} +\def\@three@@fusehi(#1)[#2]#3#4#5{\@ifnextchar[% +{\@threefusehi(#1)[#2]{#3}{#4}{#5}[@}% +{\@threefusehi(#1)[#2]{#3}{#4}{#5}[@]}} +\def\@threefusehi(#1)[#2]#3#4#5[#6]{% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%% +% % treatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize +\test@vertix@sixv{#3}{a}{e}{c}{@}{@}{@}%tentative use for six-h +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % adustment of subs positions % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\threefuseposhi{#5}% +\if@sixfuseposv + \yl@shiftii=-\fuseAx + \yl@shifti=-\fuseAy + \advance\yl@shiftii\yl@xdiff + \advance\yl@shifti\yl@ydiff + \begin{picture}(0,0)(-\yl@shiftii,-\yl@shifti) + \reset@yl@xydiff%1999/1/6 by S. Fujita +\else +\begin{picture}(580,700)(-400,-240)% + \iforigpt \put(-400,-200){\circle*{50}}% + \put(0,0){\circle{50}}% + \typeout{command `threefusehi' origin: % + (0,0) ---> (400,200)}\fi% +\fi +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%%%%%% +% % retreatment of atom list % +% %%%%%%%%%%%%%%%%%%%%%%%%%%%% +\iniatom\iniflag%initialize +\test@vertix@sixv{#3}{e}{c}{a}{@}{@}{@}% +\test@vertix@sixv{#3}{f}{d}{b}{@}{@}{@}% +% %%%%%%%%%%%%%%%%%% +% % outer skeleton % +% %%%%%%%%%%%%%%%%%% +{\resetbdsw% +\@bond@fuse@omit{#5}{#6}% +\put(0,0){\set@skel@bond{#1}{a}{d}}% + % bond between 1 and 2 \@aaa -> \skbondd etc +\put(-171,-103){\set@skel@bond{#1}{b}{b}}% + % bond between 2 and 3 \@bbb -> \skbondb etc +\put(0,-200){\set@skel@bond{#1}{c}{f}}% + % bond between 3 and 1 \@ccc -> \skbondf etc +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%% +% % inner double bond % +% %%%%%%%%%%%%%%%%%%%%% +\@tfor\member:=#2\do{% +\if\member r\relax% +\else\if\member a\relax\put(0,0){\bondd}% +\else\if\member b\relax\put(-171,-103){\bondb}% +\else\if\member c\relax\put(0,-200){\bondf}% +\else\if\member A\relax% aromatic circle + \put(70,103){\circle{100}}% %circle +\else +% %%%%%%%%%%%%%%%%%%%%%%%%% +% % inner bond attachment % +% %%%%%%%%%%%%%%%%%%%%%%%%% + \expandafter\twoCH@@R\member//% + \set@fusionadd@threehi +\fi\fi\fi\fi\fi% +}% +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting hetero atoms % +% %%%%%%%%%%%%%%%%%%%%%%%% +\iniflag +\put(-171,103){\set@hetatom@sixh{#3}{0}{0}{2}{0}% +\if@aclip \global\@acliptrue\fi}%subst 1 <--six h 1 +\put(-303,29){\set@hetatom@sixh{#3}{0}{2}{4}{0}% +\if@cclip \global\@ccliptrue\fi}%subst 3 <--six h 3 +\put(-303,171){\set@hetatom@sixh{#3}{3}{4}{6}{0}% +\if@eclip \global\@ecliptrue\fi}%subst 2 <--six h 5 +% \end{macrocode} +% +% \begin{macrocode} +% %%%%%%%%%%%%%%%%%%%%%%%% +% % setting substituents % +% %%%%%%%%%%%%%%%%%%%%%%%% +\put(-171,103){\setsixringh{#4}{0}{0}{2}{0}}%subst 1 +\put(-303,29){\setsixringh{#4}{0}{2}{4}{0}}%subst 3 +\put(-303,171){\setsixringh{#4}{3}{4}{6}{0}}%subst 2 +\end{picture}% +\threefuseposhi{#5}%%for FuseWaring when nested +\iniatom\iniflag +\global\@smallringswtrue%for permition at a center bond +}% %end of \threefusehi macro +% \end{macrocode} +% \end{macro} +% \end{macro} +% \end{macro} +% \end{macro} +% +% The macro |\threefuseposhi| is used in the definition of +% the |\threefusev| macro to detect a fused edge, where +% the coordinates of a reference terminal (|\fuseAx| and |\fuseAy|) +% and of the other terminal of the edge (|\fuseBx| and |\fuseBy|) +% are given for the successive process of adjustment. +% +% \begin{macro}{\threefuseposhi} +% \begin{macrocode} +\def\threefuseposhi#1{% +\global\@sixfuseposvfalse +{\resetbdsw% +\@tfor\memBer:=#1\do{% +\if\memBer a\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `a'}% + \else + \gdef\fuseAx{-171}\gdef\fuseAy{103}%corrected + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer A\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `A'}% + \else + \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer b\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bond at bond `b'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{0}% + \gdef\fuseBx{0}\gdef\fuseBy{200}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer B\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `B'}% + \else + \gdef\fuseBx{0}\gdef\fuseBy{0}% + \gdef\fuseAx{0}\gdef\fuseAy{200}% + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer c\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `c'}% + \else + \gdef\fuseAx{0}\gdef\fuseAy{200}% +% \gdef\fuseBx{-171}\gdef\fuseBy{103}% + \gdef\fuseBx{-171}\gdef\fuseBy{97}%corrected + \global\@sixfuseposvtrue + \fi +\fi% +\if\memBer C\relax + \if@sixfuseposv + \XyMTeXWarning{Double fused bonds at bond `C'}% + \else +% \gdef\fuseBx{0}\gdef\fuseBy{200}% + \gdef\fuseBx{0}\gdef\fuseBy{206}%corrected + \gdef\fuseAx{-171}\gdef\fuseAy{103}% + \global\@sixfuseposvtrue + \fi +\fi% +}}}% end of the macro \threefuseposhi +%</fusering> +% \end{macrocode} +% \end{macro} +% +% \Finale +% +\endinput +
\ No newline at end of file |