% \input{init.tex} % \input{fparts.tex} % \input{cto.tex} % \input{bonds.tex} \textfont1=\tenrm \initial \len=4 \subsection{General Utility Macros} \subsubsection{Macro {\tt\char"5C{}fuseiv}[9]} This macro typesets a fragment that is designed to be connected at two places to another ring system with the effect of fusing an additional sixring to that system. The fragment can be fused to positions 1 and~2 of the carbon fivering and the carbon sixring, and to positions 2 and~3 of the \verb+\hetifive+ and \verb+\hetisix+ rings without changing the unitlength and the \verb+\yi+ coordinate. \yi=200 \pht=750 \[ \fuseiv{$R^1$}{$R^2$}{$R^3$}{$R^4$}{D}{$R^6$}{Q}{Q}{D} \] \reinit \begin{description} \item[{\rm Arguments 1--4:}] \rhq All other argument values are used as the substituent formulas ${\rm R^1}$--${\rm R^4}$. \item[{\rm Argument 5:}] An argument of ``D'' prints a second bond between the upper point of attachment and position 1 (this double bond is shown in the diagram). \rii \item[{\rm Argument 6:}] \rhq An argument of ``D'' prints a second bond between positions 1 and 2. All other argument values are used as the substituent formula ${\rm R^6}$. \item[{\rm Argument 7:}] An argument of ``D'' prints a second bond between positions 2 and 3. All other argument values cause no action. \item[{\rm Argument 8:}] \rhq An argument of ``D'' prints a second bond between positions 3 and 4. All other argument values are used as a second substituent in position 3 (not shown in the diagram). \item[{\rm Argument 9:}] An argument of ``D'' prints a second bond from the lower point of attachment to position 4 (this double bond is shown in the diagram). All other argument values cause no action. \end{description} \subsubsection{Macro {\tt\char"5C{}fuseup}[9]} This macro typesets a fragment that is designed to be connected at two places to another ring system with the effect of fusing an additional sixring to that system at an angle. The fragment can be fused to positions 1 and~6 of the carbon sixring and positions 3 and~4 of the \verb+\hetisix+ rings without changing the unitlength and the \verb+\yi+ coordinate. \advance \yi by -500 \[ \fuseup{$R^1$}{$R^2$}{$R^3$}{$R^4$}{D}{Q}{D}{Q}{D} \] \yi=300 \begin{description} \item[{\rm Arguments 1--4:}] \rhq All other argument values are used as the respective substituent formulas ${\rm R^1}$--${\rm R^4}$. \item[{\rm Argument 5:}] An argument of ``D'' prints a second bond from the upper point of attachment to position 1 (the resulting double bond is shown in the diagram). \rii \item[{\rm Argument 6:}] An argument of ``D'' prints a second bond between positions 1 and 2. \rii \item[{\rm Argument 7:}] An argument of ``D'' prints a second bond between positions 2 and 3 (the resulting double bond is shown in the diagram). \rii \item[{\rm Argument 8:}] An argument of ``D'' prints a second bond between positions 3 and 4. \rii \item[{\rm Argument 9:}] An argument of ``D'' prints a second bond between position 4 and the lower point of attachment (the resulting double bond is shown in the diagram). \rii \end{description} \subsubsection{Macro {\tt\char"5C{}fuseiii}[6]} This macro typesets a fragment that is designed to be connected at two places to another ring system with the effect of fusing an additional fivering to that system. The fragment can be fused to positions 1 and 2 of the carbon fivering and sixring, and to positions 2 and 3 of the \verb+\hetifive+ and \verb+\hetisix+ rings without changing the unitlength and the \verb+\yi+ coordinate. \pht=600 \[ \fuseiii{$R^1$}{$R^2$}{$R^3$}{$R^4$}{Q}{D} \] \begin{description} \item[{\rm Arguments 1--4:}] \rhq All other arguments are used as the respective substituent formulas ${\rm R^1}$--${\rm R^4}$. \item[{\rm Argument 5:}] \rhq All other argument values are used as a second substituent in position~2 (not shown in the diagram). \item[{\rm Argument 6:}] An argument of ``D'' prints a second bond between positions 1 and 2. \rii \end{description} \subsubsection{Macro {\tt\char"5C{}cto}[3]} This macro draws a reaction arrow and puts the requested character strings representing reagents and reaction conditions on top and below the arrow, respectively. The arrow is made long enough to accommodate the longer of the strings. The vertical position of the arrow can be changed by changing the \verb+\yi+ value. \pw=1500 \[ \cto{string\ on\ top\ of\ the\ arrow}{string\ below}{26} \] \begin{description} \item[{\rm Arguments 1 and 2:}] The character strings above and below the arrow, respectively. \item[{\rm Argument 3:}] An integer, the number of characters---including subscripts---in the longer string. \end{description} \subsubsection{Macro {\tt\char"5C{}sbond}[1]} This macro draws a horizontal single bond of a specified length, vertically centered on a line. It should be used for structural formulas that do not use the picture environment and are written on one line. \[ \sbond{20} \] The argument is an integer, expressing the length of the bond in printer points (1pt~=~.35mm). \subsubsection{Macro {\tt\char"5C{}dbond}[2]} This macro draws a horizontal double bond of a specified length. It should be used for structural formulas that do not use the picture environment and are written on one line. \[ \dbond{20}{10} \] \begin{description} \item[{\rm Argument 1:}] An integer, expressing the length of the bond in printer points. \item[{\rm Argument 2:}] An integer, expressing the amount of vertical space by which the bonds have to be pushed together to give the desired vertical distance. In a document with double spacing, the value~19 produces appropriate spacing. The value~10 works for single spacing. \end{description} \subsubsection{Macro {\tt\char"5C{}tbond}[2]} This macro is similar to \verb+\dbond+, except that it draws a triple bond: \[ \tbond{20}{11} \] The meaning of the arguments is the same as in \verb+\dbond+. The value 20~can be used as argument~2 for double spacing; 11~works for single spacing. \section{Common requirements for the use of the system} So far in this thesis it has been explained how to write \LaTeX\ code to produce a chemical structure diagram at a particular place in a document. This section will discuss the mandatory and the optional statements at the beginning of an input file that make the system of macros accessible and its use more practical and convenient. Figure~\ref{fg:preamble} contains these statements together with the two required declarations at the beginning of a \LaTeX\ file, lines (1) and~(7). (The line numbers are for reference only, they are not used in the input file.) The part of the input file preceding the \verb+\begin{document}+ statement is called the ``preamble'' in the \LaTeX\ Manual. In addition to the statements shown here, the preamble usually contains declarations pertaining to text formatting details such as margin width, text height on a page, and space between lines. The document style option \verb+chemtex+ on line~(1) of Figure~\ref{fg:preamble} is necessary if the structure-drawing macros of this thesis are to be used for the preparation of a document. This statement reads the file \verb+chemtex.sty+ into \TeX's memory, a file that contains the macros, \verb+\initial+ and \verb+\reinit+ as well as those described above. Macro \verb+\initial+ defines the command sequences \verb+\xi+, \verb+\yi+, \verb+\pw+, \verb+\pht+, \verb+\xbox+, and \verb+\len+ as integer variables and assigns a count register to each of them. The use of the first four variables in the picture declaration and the use of \verb+\xbox+ in a minipage or parbox environment was explained in chapter II. The counter \verb+\len+ is a general purpose integer variable for the user. All the variables except \verb+\len+ are also given initial values. Furthermore, the unitlength for the picture environments is set to 0.1 printer points in \verb+\initial+. This is the recommended unitlength for the chemical structure diagrams, but it can be changed anywhere in the document. Line~(9) from Figure~\ref{fg:preamble} calls \verb+\initial+. The macro \verb+\reinit+ simply resets all the parameters to their initial values from \verb+\initial+. It is a convenience, especially for cases where more than one variable needs to be reset. \begin{figure}\centering \begin{minipage}{10cm} \begin{verbatim} (1) \documentstyle[chemtex,...]{report} (2) \setcounter{totalnumber}{4} (3) \setcounter{topnumber}{2} (4) \setcounter{bottomnumber}{2} (5) \renewcommand{\topfraction}{.5} (6) \renewcommand{\bottomfraction}{.5} (7) \begin{document} (8) \textfont1=\tenrm (9) \initial \end{verbatim} \end{minipage} \caption{Statements at the beginning of a \LaTeX\ file} \label{fg:preamble} \end{figure} Note that other document style options (represented by the \verb+...+) can also be indicated on the \verb+\documentstyle+ command. See the \LaTeX\ manual for details. Lines (2)--(6) in Figure~\ref{fg:preamble} affect the placement of ``floats'' on the page. The only floats discussed in this thesis are the diagrams produced in the figure environment (see Chapter~\ref{ch:frags}). In defining the style of a document--the report style is designated by line~(1)---the \LaTeX\ program sets default values for the maximum total number of floats on a page (three), the maximum number of floats at the top of the page (two), and at the bottom of the page (one). These values can be changed for documents with an unusually large number of figures. Thus, lines (2)--(4) increase the maximum number of floats to~4, evenly distributed on the page. It is then necessary to change the counters \verb+\topfraction+ and \verb+\+bottomfraction+ to reflect the distribution of figures on the page. Finally, line~(9) is the optional redefinition of the math textfont, discussed in Chapter~\ref{ch:txltx}. This definition can be changed anywhere in the document.