mirror of
https://github.com/nwchemgit/nwchem.git
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added dplot info for gaussian cube output
This commit is contained in:
Edoardo Apra
parent
94af1b58b8
commit
0cb222ed10
4 changed files with 44 additions and 827 deletions
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@ -1,4 +1,4 @@
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# $Id: GNUmakefile,v 1.13 2000-02-04 02:38:01 edo Exp $
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# $Id: GNUmakefile,v 1.14 2000-02-04 21:44:57 edo Exp $
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SOURCE = ack.tex execution.tex mcscf.tex sample.tex symex.tex \
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basis.tex fourindex.tex scf.tex top-level.tex \
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@ -41,10 +41,13 @@ html_only:
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view: user.ps
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ghostview -bg white -fg black -bd black user.001.ps
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pdf: $(SOURCE)
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rm -f user.out
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pdflatex user
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pdflatex user
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pdf: $(SOURCE) .IGNORE
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rm -f user.out user.aux
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pdflatex -interaction=nonstopmode user
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pdflatex -interaction=nonstopmode user
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pdflatex -interaction=nonstopmode user
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.IGNORE:
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clean:
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/bin/rm -f *.dvi *.ps *.toc *.aux *.log *~
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@ -8,10 +8,29 @@
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This directive is used to obtain the plots of various types of electron
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densities (or orbitals) of the molecule. The electron density is calculated
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on a specified set of grid points using the molecular orbitals
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from SCF or DFT calculation. An input file to the {\em Insight}
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program is then generated. Different sub-directives are described below.
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from SCF or DFT calculation. The output file is either in
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\htmladdnormallink{MSI Insight II}
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{http://www.msi.com/materials/insight/Insight2.html} contour format
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(default)
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or in the
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\htmladdnormallink{Gaussian Cube}{http://www.gaussian.com/00000430.htm}
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format.
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Different sub-directives are described below.
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\section{{\tt TITLE} --- Title for {\em Insight}}
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\section{GAUSSIAN --- Gaussian Cube format}
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\begin{verbatim}
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GAUSSIAN
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\end{verbatim}
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A ouptfile is generate in Gaussian Cube format.
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You can visualize this file using \htmladdnormallink{gOpenMol}
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{http://www.csc.fi/~laaksone/gopenmol//help/gOpenMol_contour.html}
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after converting the Gaussian Cube file with
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\htmladdnormallink{gcube2plt}
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{http://www.csc.fi/lul/chem/scarecrow/gcube2plt.c}.
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\section{TITLE --- Title for {\em Insight}}
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\begin{verbatim}
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TITLE
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@ -21,7 +40,7 @@ program is then generated. Different sub-directives are described below.
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This sub-directive specifies a title line for the generated
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input to the {\em Insight} program. Only one line is allowed.
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\section{{\tt LIMITXYZ} --- Plot limits}
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\section{LIMITXYZ --- Plot limits}
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\begin{verbatim}
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LIMITXYZ [units <string Units default angstroms>]
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@ -37,7 +56,7 @@ along each direction. The known names for \verb+Units+ are
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\section{{\tt SPIN} --- Density to be plotted}
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\section{SPIN --- Density to be plotted}
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\begin{verbatim}
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SPIN <string Spin default total>
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@ -50,7 +69,7 @@ $\alpha$ and $\beta$ electron densities.
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\section{{\tt OUTPUT} --- Filename for {\em Insight}}
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\section{OUTPUT --- Filename for {\em Insight}}
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\begin{verbatim}
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OUTPUT <string File_Name default dplot>
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@ -62,7 +81,7 @@ standard NWChem output.
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\section{{\tt VECTORS} --- MO vector file name}
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\section{VECTORS --- MO vector file name}
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\begin{verbatim}
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VECTORS <string File_Name default movecs> [<string File_Name2>]
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@ -75,7 +94,7 @@ files have to match.
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\section{{\tt WHERE} --- Density evaluation}
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\section{WHERE --- Density evaluation}
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\begin{verbatim}
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WHERE <string Where default grid>
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@ -90,7 +109,7 @@ the position of the nuclei and written to the NWChem output) and
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\verb+g++\verb+n+ (both).
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\section{{\tt ORBITAL} --- Orbital sub-space}
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\section{ORBITAL --- Orbital sub-space}
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\begin{verbatim}
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ORBITALS [<string Option default density>]
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@ -1,806 +0,0 @@
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%
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% $Id: html.sty,v 1.1 2000-02-04 02:38:02 edo Exp $
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% LaTeX2HTML Version 96.2 : html.sty
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%
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% This file contains definitions of LaTeX commands which are
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% processed in a special way by the translator.
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% For example, there are commands for embedding external hypertext links,
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% for cross-references between documents or for including raw HTML.
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% This file includes the comments.sty file v2.0 by Victor Eijkhout
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% In most cases these commands do nothing when processed by LaTeX.
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%
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% Place this file in a directory accessible to LaTeX (i.e., somewhere
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% in the TEXINPUTS path.)
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%
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% NOTE: This file works with LaTeX 2.09 or (the newer) LaTeX2e.
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% If you only have LaTeX 2.09, some complex LaTeX2HTML features
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% like support for segmented documents are not available.
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% Changes:
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% See the change log at end of file.
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% Exit if the style file is already loaded
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% (suggested by Lee Shombert <las@potomac.wash.inmet.com>
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\ifx \htmlstyloaded\relax \endinput\else\let\htmlstyloaded\relax\fi
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\makeatletter
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\newcommand{\latextohtml}{\LaTeX2\texttt{HTML}}
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%%% LINKS TO EXTERNAL DOCUMENTS
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%
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% The hyperlink will appear as a hyperlink in the HTML
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% document and as a footnote in the dvi or ps files.
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%
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\newcommand{\htmladdnormallinkfoot}[2]{#1\footnote{#2}}
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% This is an alternative definition of the command above which
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\newcommand{\htmladdnormallink}[2]{#1}
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% This command takes as argument a URL pointing to an image.
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% The image will be embedded in the HTML document but will
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% be ignored in the dvi and ps files.
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%
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\newcommand{\htmladdimg}[1]{}
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%%% CROSS-REFERENCES BETWEEN (LOCAL OR REMOTE) DOCUMENTS
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%
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% This can be used to refer to symbolic labels in other Latex
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% documents that have already been processed by the translator.
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% The arguments should be:
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% #1 : the URL to the directory containing the external document
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% #2 : the path to the labels.pl file of the external document.
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% If the external document lives on a remote machine then labels.pl
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% must be copied on the local machine.
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%
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%e.g. \externallabels{http://cbl.leeds.ac.uk/nikos/WWW/doc/tex2html/latex2html}
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% {/usr/cblelca/nikos/tmp/labels.pl}
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% The arguments are ignored in the dvi and ps files.
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%
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\newcommand{\externallabels}[2]{}
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% This complements the \externallabels command above. The argument
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% should be a label defined in another latex document and will be
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% ignored in the dvi and ps files.
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%
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\newcommand{\externalref}[1]{}
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% Suggested by Uffe Engberg (http://www.brics.dk/~engberg/)
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% This allows the same effect for citations in external bibliographies.
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% An \externallabels command must be given, locating a labels.pl file
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% which defines the location and keys used in the external .html file.
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%
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\newcommand{\externalcite}{\nocite}
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%%% HTMLRULE
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% This command adds a horizontal rule and is valid even within
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% a figure caption.
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% Here we introduce a stub for compatibility.
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\newcommand{\htmlrule}{\protect\HTMLrule}
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\newcommand{\HTMLrule}{\@ifstar\@htmlrule\@htmlrule}
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\newcommand{\@htmlrule}[1]{}
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% This command adds information within the <BODY> ... </BODY> tag
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%
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\newcommand{\bodytext}[1]{}
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\newcommand{\htmlbody}{}
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%%% HYPERREF
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% Suggested by Eric M. Carol <eric@ca.utoronto.utcc.enfm>
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% Similar to \ref but accepts conditional text.
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% The first argument is HTML text which will become ``hyperized''
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% (underlined).
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% The second and third arguments are text which will appear only in the paper
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% version (DVI file), enclosing the fourth argument which is a reference to a label.
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%
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%e.g. \hyperref{using the tracer}{using the tracer (see Section}{)}{trace}
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% where there is a corresponding \label{trace}
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%
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\newcommand{\hyperref}{\hyperrefx[ref]}
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\def\hyperrefx[#1]{{\def\next{#1}%
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\def\tmp{ref}\ifx\next\tmp\aftergroup\hyperrefref
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\else\def\tmp{pageref}\ifx\next\tmp\aftergroup\hyperpageref
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\else\def\tmp{page}\ifx\next\tmp\aftergroup\hyperpageref
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\else\def\tmp{noref}\ifx\next\tmp\aftergroup\hypernoref
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\else\def\tmp{no}\ifx\next\tmp\aftergroup\hypernoref
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\else\typeout{*** unknown option \next\space to hyperref ***}%
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\fi\fi\fi\fi\fi}}
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\newcommand{\hyperrefref}[4]{#2\ref{#4}#3}
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\newcommand{\hyperpageref}[4]{#2\pageref{#4}#3}
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\newcommand{\hypernoref}[3]{#2}
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%%% HYPERCITE --- added by RRM
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% Suggested by Stephen Simpson <simpson@math.psu.edu>
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% effects the same ideas as in \hyperref, but for citations.
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% It does not allow an optional argument to the \cite, in LaTeX.
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%
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% \hypercite{<html-text>}{<LaTeX-text>}{<opt-text>}{<key>}
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%
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% uses the pre/post-texts in LaTeX, with a \cite{<key>}
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%
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% \hypercite[ext]{<html-text>}{<LaTeX-text>}{<key>}
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%
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% uses the pre/post-texts in LaTeX, with a \nocite{<key>}
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% the actual reference comes from an \externallabels file.
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%
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\newcommand{\hypercite}{\hypercitex[int]}
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\def\hypercitex[#1]{{\def\next{#1}%
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\def\tmp{int}\ifx\next\tmp\aftergroup\hyperciteint
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\else\def\tmp{cite}\ifx\next\tmp\aftergroup\hyperciteint
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\else\def\tmp{ext}\ifx\next\tmp\aftergroup\hyperciteext
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\else\def\tmp{nocite}\ifx\next\tmp\aftergroup\hyperciteext
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\else\def\tmp{no}\ifx\next\tmp\aftergroup\hyperciteext
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\else\typeout{*** unknown option \next\space to hypercite ***}%
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\fi\fi\fi\fi\fi}}
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\newcommand{\hyperciteint}[4]{#2{\def\tmp{#3}\def\emptyopt{}%
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\ifx\tmp\emptyopt\cite{#4}\else\cite[#3]{#4}\fi}}
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\newcommand{\hyperciteext}[3]{#2\nocite{#3}}
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%%% HTMLREF
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% Reference in HTML version only.
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% Mix between \htmladdnormallink and \hyperref.
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% First arg is text for in both versions, second is label for use in HTML
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% version.
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\newcommand{\htmlref}[2]{#1}
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%%% HTMLCITE
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% Reference in HTML version only.
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% Mix between \htmladdnormallink and \hypercite.
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% First arg is text for in both versions, second is citation for use in HTML
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% version.
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\newcommand{\htmlcite}[2]{#1}
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%%% HTMLIMAGE
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% This command can be used inside any environment that is converted
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% into an inlined image (eg a "figure" environment) in order to change
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% the way the image will be translated. The argument of \htmlimage
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% is really a string of options separated by commas ie
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% [scale=<scale factor>],[external],[thumbnail=<reduction factor>
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% The scale option allows control over the size of the final image.
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% placed in the caption. The size of the thumbnail depends on the
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% reduction factor. The use of the ``thumbnail'' option implies
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% the ``external'' option.
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%
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% \htmlimage{scale=1.5,external,thumbnail=0.2}
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% will cause a small thumbnail image 1/5th of the original size to be
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% placed in the final document, pointing to an external image 1.5
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% times bigger than the original.
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%
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\newcommand{\htmlimage}[1]{}
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% \htmlborder causes a border to be placed around an image or table
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\newcommand{\htmlborder}[1]{}
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% Put \begin{makeimage}, \end{makeimage} around LaTeX to ensure its
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% translation into an image.
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% This shields sensitive text from being translated.
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\newenvironment{makeimage}{}{}
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%%% HTMLADDTONAVIGATION
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% This command appends its argument to the buttons in the navigation
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% panel. It is ignored by LaTeX.
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%
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% Example:
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% \htmladdtonavigation{\htmladdnormallink
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% {\htmladdimg{http://server/path/to/gif}}
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% {http://server/path}}
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\newcommand{\htmladdtonavigation}[1]{}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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% Comment.sty version 2.0, 19 June 1992
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% selectively in/exclude pieces of text: the user can define new
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% comment versions, and each is controlled separately.
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% This style can be used with plain TeX or LaTeX, and probably
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% most other packages too.
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%
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% Examples of use in LaTeX and TeX follow \endinput
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%
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% Author
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% Victor Eijkhout
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% Department of Computer Science
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% University Tennessee at Knoxville
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% 104 Ayres Hall
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% Knoxville, TN 37996
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% USA
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%
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% eijkhout@cs.utk.edu
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%
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% For inclusions, both the opening and closing comands
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% are defined as noop
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%
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% (mike@emn.fr)
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% \makeatother commands could be removed (they were causing other
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% style files - changebar.sty - to crash) (nikos@cbl.leeds.ac.uk)
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\def\makeinnocent#1{\catcode`#1=12 }
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\def\csarg#1#2{\expandafter#1\csname#2\endcsname}
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{\escapechar=-1\relax
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\edef\tmp{\string\\end#1}%
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\csarg\xdef{PlainEnd#1Test}{\meaning\tmp}%
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\edef\tmp{\string\\end\string\{#1\string\}}%
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\csarg\xdef{LaLaEnd#1Test}{\meaning\tmp}%
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\edef\tmp{\string\\end \string\{#1\string\}}%
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\csarg\xdef{LaInnEnd#1Test}{\meaning\tmp}%
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}}
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||||
% Enclose LaTeX constructs which will only appear in the
|
||||
% DVI output and will be ignored by latex2html with
|
||||
%\begin{latexonly} and \end{latexonly}
|
||||
%
|
||||
\newenvironment{latexonly}{}{}
|
||||
% Shorter version
|
||||
\newcommand{\latex}[1]{#1}
|
||||
|
||||
|
||||
%%% LaTeX or HTML
|
||||
% Combination of \latex and \html.
|
||||
% Say \latexhtml{this should be latex text}{this html text}
|
||||
%
|
||||
%\newcommand{\latexhtml}[2]{#1}
|
||||
\long\def\latexhtml#1#2{#1}
|
||||
|
||||
|
||||
%%% tracing the HTML conversions
|
||||
% This alters the tracing-level within the processing
|
||||
% performed by latex2html by adjusting $VERBOSITY
|
||||
% (see latex2html.config for the appropriate values)
|
||||
%
|
||||
\newcommand{\htmltracing}[1]{}
|
||||
\newcommand{\htmltracenv}[1]{}
|
||||
|
||||
|
||||
%%% \strikeout for HTML only
|
||||
% uses <STRIKE>...</STRIKE> tags on the argument
|
||||
% LaTeX just gobbles it up.
|
||||
\newcommand{\strikeout}[1]{}
|
||||
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
%%% JCL - stop input here if LaTeX2e is not present
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
\ifx\if@compatibility\undefined
|
||||
%LaTeX209
|
||||
\makeatother\relax\expandafter\endinput
|
||||
\fi
|
||||
\if@compatibility
|
||||
%LaTeX2e in LaTeX209 compatibility mode
|
||||
\makeatother\relax\expandafter\endinput
|
||||
\fi
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
%
|
||||
% Start providing LaTeX2e extension:
|
||||
% This is currently:
|
||||
% - additional optional argument for \htmladdimg
|
||||
% - support for segmented documents
|
||||
%
|
||||
|
||||
\ProvidesPackage{html}
|
||||
[1996/12/22 v1.1 hypertext commands for latex2html (nd, hws, rrm)]
|
||||
%%%%MG
|
||||
|
||||
% This command takes as argument a URL pointing to an image.
|
||||
% The image will be embedded in the HTML document but will
|
||||
% be ignored in the dvi and ps files. The optional argument
|
||||
% denotes additional HTML tags.
|
||||
%
|
||||
% Example: \htmladdimg[ALT="portrait" ALIGN=CENTER]{portrait.gif}
|
||||
%
|
||||
\renewcommand{\htmladdimg}[2][]{}
|
||||
|
||||
%%% HTMLRULE for LaTeX2e
|
||||
% This command adds a horizontal rule and is valid even within
|
||||
% a figure caption.
|
||||
%
|
||||
% This command is best used with LaTeX2e and HTML 3.2 support.
|
||||
% It is like \hrule, but allows for options via key--value pairs
|
||||
% as follows: \htmlrule[key1=value1, key2=value2, ...] .
|
||||
% Use \htmlrule* to suppress the <BR> tag.
|
||||
% Eg. \htmlrule[left, 15, 5pt, "none", NOSHADE] produces
|
||||
% <BR CLEAR="left"><HR NOSHADE SIZE="15">.
|
||||
% Renew the necessary part.
|
||||
\renewcommand{\@htmlrule}[1][all]{}
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
%
|
||||
% renew some definitions to allow optional arguments
|
||||
%
|
||||
% The description of the options is missing, as yet.
|
||||
%
|
||||
\renewcommand{\latextohtml}{\textup{\LaTeX2\texttt{HTML}}}
|
||||
\renewcommand{\htmladdnormallinkfoot}[3][]{#2\footnote{#3}}
|
||||
\renewcommand{\htmladdnormallink}[3][]{#2}
|
||||
\renewcommand{\htmlbody}[1][]{}
|
||||
\renewcommand{\hyperref}[1][ref]{\hyperrefx[#1]}
|
||||
\renewcommand{\hypercite}[1][int]{\hypercitex[#1]}
|
||||
\renewcommand{\htmlref}[3][]{#2}
|
||||
\renewcommand{\htmlcite}[1]{#1\htmlcitex}
|
||||
\newcommand{\htmlcitex}[2][]{{\def\tmp{#1}\ifx\tmp\@empty\else~[#1]\fi}}
|
||||
\renewcommand{\htmlimage}[2][]{}
|
||||
\renewcommand{\htmlborder}[2][]{}
|
||||
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
%
|
||||
% HTML HTMLset HTMLsetenv
|
||||
%
|
||||
% These commands do nothing in LaTeX, but can be used to place
|
||||
% HTML tags or set Perl variables during the LaTeX2HTML processing;
|
||||
% They are intended for expert use only.
|
||||
|
||||
\newcommand{\HTML}[2][]{}
|
||||
\newcommand{\HTMLset}[3][]{}
|
||||
\newcommand{\HTMLsetenv}[3][]{}
|
||||
|
||||
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
||||
%
|
||||
% The following commands pertain to document segmentation, and
|
||||
% were added by Herbert Swan <dprhws@edp.Arco.com> (with help from
|
||||
% Michel Goossens <goossens@cern.ch>):
|
||||
%
|
||||
%
|
||||
% This command inputs internal latex2html tables so that large
|
||||
% documents can to partitioned into smaller (more manageable)
|
||||
% segments.
|
||||
%
|
||||
\newcommand{\internal}[2][internals]{}
|
||||
|
||||
%
|
||||
% Define a dummy stub \htmlhead{}. This command causes latex2html
|
||||
% to define the title of the start of a new segment. It is not
|
||||
% normally placed in the user's document. Rather, it is passed to
|
||||
% latex2html via a .ptr file written by \segment.
|
||||
%
|
||||
\newcommand{\htmlhead}[3][]{}
|
||||
|
||||
% In the LaTeX2HTML version this will eliminate the title line
|
||||
% generated by a \segment command, but retains the title string
|
||||
% for use in other places.
|
||||
%
|
||||
\newcommand{\htmlnohead}{}
|
||||
|
||||
|
||||
% In the LaTeX2HTML version this put a URL into a <BASE> tag
|
||||
% within the <HEAD>...</HEAD> portion of a document.
|
||||
%
|
||||
\newcommand{\htmlbase}[1]{}
|
||||
%
|
||||
|
||||
%
|
||||
% The dummy command \endpreamble is needed by latex2html to
|
||||
% mark the end of the preamble in document segments that do
|
||||
% not contain a \begin{document}
|
||||
%
|
||||
\newcommand{\startdocument}{}
|
||||
|
||||
%
|
||||
% These do nothing in LaTeX but for LaTeX2HTML
|
||||
% they mark where the table of child-links and info-page
|
||||
% should be placed, when the user wants other than the default.
|
||||
% The *-versions omit the preceding <BR> tag.
|
||||
%
|
||||
\newcommand{\tableofchildlinks}{\@ifstar\@tochildlinks\@tochildlinks}
|
||||
\newcommand{\@tochildlinks}{}
|
||||
|
||||
\newcommand{\htmlinfo}{\@ifstar\@htmlinfo\@htmlinfo}
|
||||
\newcommand{\@htmlinfo}{}
|
||||
|
||||
%
|
||||
% Allocate a new set of section counters, which will get incremented
|
||||
% for "*" forms of sectioning commands, and for a few miscellaneous
|
||||
% commands.
|
||||
%
|
||||
|
||||
\newcounter{lpart}
|
||||
\newcounter{lchapter}[part]
|
||||
\@ifundefined{chapter}{\newcounter{lsection}[part]}{\newcounter{lsection}[chapter]}
|
||||
\newcounter{lsubsection}[section]
|
||||
\newcounter{lsubsubsection}[subsection]
|
||||
\newcounter{lparagraph}[subsubsection]
|
||||
\newcounter{lsubparagraph}[paragraph]
|
||||
\newcounter{lequation}
|
||||
|
||||
%
|
||||
% Redefine "*" forms of sectioning commands to increment their
|
||||
% respective counters.
|
||||
%
|
||||
\let\Hpart=\part
|
||||
\let\Hchapter=\chapter
|
||||
\let\Hsection=\section
|
||||
\let\Hsubsection=\subsection
|
||||
\let\Hsubsubsection=\subsubsection
|
||||
\let\Hparagraph=\paragraph
|
||||
\let\Hsubparagraph=\subparagraph
|
||||
\let\Hsubsubparagraph=\subsubparagraph
|
||||
|
||||
\ifx\c@subparagraph\undefined
|
||||
\newcounter{lsubsubparagraph}[lsubparagraph]
|
||||
\else
|
||||
\newcounter{lsubsubparagraph}[subparagraph]
|
||||
\fi
|
||||
|
||||
%
|
||||
% The following definitions are specific to LaTeX2e:
|
||||
% (They must be commented out for LaTeX 2.09)
|
||||
%
|
||||
\renewcommand{\part}{\@ifstar{\stepcounter{lpart}%
|
||||
\bgroup\def\tmp{*}\H@part}{\bgroup\def\tmp{}\H@part}}
|
||||
\newcommand{\H@part}[1][]{%
|
||||
\expandafter\egroup\expandafter\Hpart\tmp}
|
||||
|
||||
\ifx\Hchapter\relax\else\@ifundefined{chapter}{}{%
|
||||
\def\chapter{\resetsections \@ifstar{\stepcounter{lchapter}%
|
||||
\bgroup\def\tmp{*}\H@chapter}{\bgroup\def\tmp{}\H@chapter}}}\fi
|
||||
\newcommand{\H@chapter}[1][]{%
|
||||
\expandafter\egroup\expandafter\Hchapter\tmp}
|
||||
|
||||
\renewcommand{\section}{\resetsubsections
|
||||
\@ifstar{\stepcounter{lsection}\bgroup\def\tmp{*}%
|
||||
\H@section}{\bgroup\def\tmp{}\H@section}}
|
||||
\newcommand{\H@section}[1][]{%
|
||||
\expandafter\egroup\expandafter\Hsection\tmp}
|
||||
|
||||
\renewcommand{\subsection}{\resetsubsubsections
|
||||
\@ifstar{\stepcounter{lsubsection}\bgroup\def\tmp{*}%
|
||||
\H@subsection}{\bgroup\def\tmp{}\H@subsection}}
|
||||
\newcommand{\H@subsection}[1][]{%
|
||||
\expandafter\egroup\expandafter\Hsubsection\tmp}
|
||||
|
||||
\renewcommand{\subsubsection}{\resetparagraphs
|
||||
\@ifstar{\stepcounter{lsubsubsection}\bgroup\def\tmp{*}%
|
||||
\H@subsubsection}{\bgroup\def\tmp{}\H@subsubsection}}
|
||||
\newcommand{\H@subsubsection}[1][]{%
|
||||
\expandafter\egroup\expandafter\Hsubsubsection\tmp}
|
||||
|
||||
\renewcommand{\paragraph}{\resetsubparagraphs
|
||||
\@ifstar{\stepcounter{lparagraph}\bgroup\def\tmp{*}%
|
||||
\H@paragraph}{\bgroup\def\tmp{}\H@paragraph}}
|
||||
\newcommand\H@paragraph[1][]{%
|
||||
\expandafter\egroup\expandafter\Hparagraph\tmp}
|
||||
|
||||
\renewcommand{\subparagraph}{\resetsubsubparagraphs
|
||||
\@ifstar{\stepcounter{lsubparagraph}\bgroup\def\tmp{*}%
|
||||
\H@subparagraph}{\bgroup\def\tmp{}\H@subparagraph}}
|
||||
\newcommand\H@subparagraph[1][]{%
|
||||
\expandafter\egroup\expandafter\Hsubparagraph\tmp}
|
||||
|
||||
\ifx\Hsubsubparagraph\relax\else\@ifundefined{subsubparagraph}{}{%
|
||||
\def\subsubparagraph{%
|
||||
\@ifstar{\stepcounter{lsubsubparagraph}\bgroup\def\tmp{*}%
|
||||
\H@subsubparagraph}{\bgroup\def\tmp{}\H@subsubparagraph}}}\fi
|
||||
\newcommand\H@subsubparagraph[1][]{%
|
||||
\expandafter\egroup\expandafter\Hsubsubparagraph\tmp}
|
||||
%
|
||||
\def\resetsections{\setcounter{section}{0}\setcounter{lsection}{0}%
|
||||
\reset@dependents{section}\resetsubsections }
|
||||
\def\resetsubsections{\setcounter{subsection}{0}\setcounter{lsubsection}{0}%
|
||||
\reset@dependents{subsection}\resetsubsubsections }
|
||||
\def\resetsubsubsections{\setcounter{subsubsection}{0}\setcounter{lsubsubsection}{0}%
|
||||
\reset@dependents{subsubsection}\resetparagraphs }
|
||||
%
|
||||
\def\resetparagraphs{\setcounter{lparagraph}{0}\setcounter{lparagraph}{0}%
|
||||
\reset@dependents{paragraph}\resetsubparagraphs }
|
||||
\def\resetsubparagraphs{\ifx\c@subparagraph\undefined\else
|
||||
\setcounter{subparagraph}{0}\fi \setcounter{lsubparagraph}{0}%
|
||||
\reset@dependents{subparagraph}\resetsubsubparagraphs }
|
||||
\def\resetsubsubparagraphs{\ifx\c@subsubparagraph\undefined\else
|
||||
\setcounter{subsubparagraph}{0}\fi \setcounter{lsubsubparagraph}{0}}
|
||||
%
|
||||
\def\reset@dependents#1{\begingroup\let \@elt \@stpelt
|
||||
\csname cl@#1\endcsname\endgroup}
|
||||
%
|
||||
%
|
||||
% Define a helper macro to dump a single \secounter command to a file.
|
||||
%
|
||||
\newcommand{\DumpPtr}[2]{%
|
||||
\count255=\arabic{#1}\def\dummy{dummy}\def\tmp{#2}%
|
||||
\ifx\tmp\dummy\else\advance\count255 by \arabic{#2}\fi
|
||||
\immediate\write\ptrfile{%
|
||||
\noexpand\setcounter{#1}{\number\count255}}}
|
||||
|
||||
%
|
||||
% Define a helper macro to dump all counters to the file.
|
||||
% The value for each counter will be the sum of the l-counter
|
||||
% actual LaTeX section counter.
|
||||
% Also dump an \htmlhead{section-command}{section title} command
|
||||
% to the file.
|
||||
%
|
||||
\newwrite\ptrfile
|
||||
\def\DumpCounters#1#2#3#4{%
|
||||
\begingroup\let\protect=\noexpand
|
||||
\immediate\openout\ptrfile = #1.ptr
|
||||
\DumpPtr{part}{lpart}%
|
||||
\ifx\Hchapter\relax\else\DumpPtr{chapter}{lchapter}\fi
|
||||
\DumpPtr{section}{lsection}%
|
||||
\DumpPtr{subsection}{lsubsection}%
|
||||
\DumpPtr{subsubsection}{lsubsubsection}%
|
||||
\DumpPtr{paragraph}{lparagraph}%
|
||||
\DumpPtr{subparagraph}{lsubparagraph}%
|
||||
\DumpPtr{equation}{lequation}%
|
||||
\DumpPtr{footnote}{dummy}%
|
||||
\def\tmp{#4}\ifx\tmp\@empty
|
||||
\immediate\write\ptrfile{\noexpand\htmlhead{#2}{#3}}\else
|
||||
\immediate\write\ptrfile{\noexpand\htmlhead[#4]{#2}{#3}}\fi
|
||||
\dumpcitestatus \dumpcurrentcolor
|
||||
\immediate\closeout\ptrfile
|
||||
\endgroup }
|
||||
|
||||
|
||||
%% interface to natbib.sty
|
||||
|
||||
\def\dumpcitestatus{}
|
||||
\def\loadcitestatus{\def\dumpcitestatus{%
|
||||
\ifciteindex\immediate\write\ptrfile{\noexpand\citeindextrue}%
|
||||
\else\immediate\write\ptrfile{\noexpand\citeindexfalse}\fi }%
|
||||
}
|
||||
\@ifpackageloaded{natbib}{\loadcitestatus}{%
|
||||
\AtBeginDocument{\@ifpackageloaded{natbib}{\loadcitestatus}{}}}
|
||||
|
||||
|
||||
%% interface to color.sty
|
||||
|
||||
\def\dumpcurrentcolor{}
|
||||
\def\loadsegmentcolors{%
|
||||
\let\real@pagecolor=\pagecolor
|
||||
\let\pagecolor\segmentpagecolor
|
||||
\let\segmentcolor\color
|
||||
\ifx\current@page@color\undefined \def\current@page@color{{}}\fi
|
||||
\def\dumpcurrentcolor{\bgroup\def\@empty@{{}}%
|
||||
\expandafter\def\expandafter\tmp\space####1@{\def\thiscol{####1}}%
|
||||
\ifx\current@color\@empty@\def\thiscol{}\else
|
||||
\expandafter\tmp\current@color @\fi
|
||||
\immediate\write\ptrfile{\noexpand\segmentcolor{\thiscol}}%
|
||||
\ifx\current@page@color\@empty@\def\thiscol{}\else
|
||||
\expandafter\tmp\current@page@color @\fi
|
||||
\immediate\write\ptrfile{\noexpand\segmentpagecolor{\thiscol}}%
|
||||
\egroup}%
|
||||
\global\let\loadsegmentcolors=\relax
|
||||
}
|
||||
|
||||
% These macros are needed within images.tex since this inputs
|
||||
% the <segment>.ptr files for a segment, so that counters are
|
||||
% colors are synchronised.
|
||||
%
|
||||
\newcommand{\segmentpagecolor}[1][]{%
|
||||
\@ifpackageloaded{color}{\loadsegmentcolors\bgroup
|
||||
\def\tmp{#1}\ifx\@empty\tmp\def\next{[]}\else\def\next{[#1]}\fi
|
||||
\expandafter\segmentpagecolor@\next}%
|
||||
{\@gobble}}
|
||||
\def\segmentpagecolor@[#1]#2{\def\tmp{#1}\def\tmpB{#2}%
|
||||
\ifx\tmpB\@empty\let\next=\egroup
|
||||
\else
|
||||
\let\realendgroup=\endgroup
|
||||
\def\endgroup{\edef\next{\noexpand\realendgroup
|
||||
\def\noexpand\current@page@color{\current@color}}\next}%
|
||||
\ifx\tmp\@empty\real@pagecolor{#2}\def\model{}%
|
||||
\else\real@pagecolor[#1]{#2}\def\model{[#1]}%
|
||||
\fi
|
||||
\edef\next{\egroup\def\noexpand\current@page@color{\current@page@color}%
|
||||
\noexpand\real@pagecolor\model{#2}}%
|
||||
\fi\next}
|
||||
%
|
||||
\newcommand{\segmentcolor}[2][named]{\@ifpackageloaded{color}%
|
||||
{\loadsegmentcolors\segmentcolor[#1]{#2}}{}}
|
||||
|
||||
\@ifpackageloaded{color}{\loadsegmentcolors}{\let\real@pagecolor=\@gobble
|
||||
\AtBeginDocument{\@ifpackageloaded{color}{\loadsegmentcolors}{}}}
|
||||
|
||||
|
||||
% Define the \segment[align]{file}{section-command}{section-title} command,
|
||||
% and its helper macros. This command does four things:
|
||||
% 1) Begins a new LaTeX section;
|
||||
% 2) Writes a list of section counters to file.ptr, each
|
||||
% of which represents the sum of the LaTeX section
|
||||
% counters, and the l-counters, defined above;
|
||||
% 3) Write an \htmlhead{section-title} command to file.ptr;
|
||||
% 4) Inputs file.tex.
|
||||
|
||||
|
||||
\def\segment{\@ifstar{\@@htmls}{\@@html}}
|
||||
\newcommand{\@@htmls}[1][]{\@@htmlsx{#1}}
|
||||
\newcommand{\@@html}[1][]{\@@htmlx{#1}}
|
||||
\def\@@htmlsx#1#2#3#4{\csname #3\endcsname* {#4}%
|
||||
\DumpCounters{#2}{#3*}{#4}{#1}\input{#2}}
|
||||
\def\@@htmlx#1#2#3#4{\csname #3\endcsname {#4}%
|
||||
\DumpCounters{#2}{#3}{#4}{#1}\input{#2}}
|
||||
|
||||
\makeatother
|
||||
\endinput
|
||||
|
||||
|
||||
% Modifications:
|
||||
%
|
||||
% (The listing of Initiales see Changes)
|
||||
|
||||
% $Log: not supported by cvs2svn $
|
||||
% Revision 1.2 1997/07/10 06:16:42 RRM
|
||||
% LaTeX styles, used in the v97.1 manual
|
||||
%
|
||||
% Revision 1.17 1997/07/08 11:23:39 RRM
|
||||
% include value of footnote counter in .ptr files for segments
|
||||
%
|
||||
% Revision 1.16 1997/07/03 08:56:34 RRM
|
||||
% use \textup within the \latextohtml macro
|
||||
%
|
||||
% Revision 1.15 1997/06/15 10:24:58 RRM
|
||||
% new command \htmltracenv as environment-ordered \htmltracing
|
||||
%
|
||||
% Revision 1.14 1997/06/06 10:30:37 RRM
|
||||
% - new command: \htmlborder puts environment into a <TABLE> cell
|
||||
% with a border of specified width, + other attributes.
|
||||
% - new commands: \HTML for setting arbitrary HTML tags, with attributes
|
||||
% \HTMLset for setting Perl variables, while processing
|
||||
% \HTMLsetenv same as \HTMLset , but it gets processed
|
||||
% as if it were an environment.
|
||||
% - new command: \latextohtml --- to set the LaTeX2HTML name/logo
|
||||
% - fixed some remaining problems with \segmentcolor & \segmentpagecolor
|
||||
%
|
||||
% Revision 1.13 1997/05/19 13:55:46 RRM
|
||||
% alterations and extra options to \hypercite
|
||||
%
|
||||
% Revision 1.12 1997/05/09 12:28:39 RRM
|
||||
% - Added the optional argument to \htmlhead, also in \DumpCounters
|
||||
% - Implemented \HTMLset as a no-op in LaTeX.
|
||||
% - Fixed a bug in accessing the page@color settings.
|
||||
%
|
||||
% Revision 1.11 1997/03/26 09:32:40 RRM
|
||||
% - Implements LaTeX versions of \externalcite and \hypercite commands.
|
||||
% Thanks to Uffe Engberg and Stephen Simpson for the suggestions.
|
||||
%
|
||||
% Revision 1.10 1997/03/06 07:37:58 RRM
|
||||
% Added the \htmltracing command, for altering $VERBOSITY .
|
||||
%
|
||||
% Revision 1.9 1997/02/17 02:26:26 RRM
|
||||
% - changes to counter handling (RRM)
|
||||
% - shuffled around some definitions
|
||||
% - changed \htmlrule of 209 mode
|
||||
%
|
||||
% Revision 1.8 1997/01/26 09:04:12 RRM
|
||||
% RRM: added optional argument to sectioning commands
|
||||
% \htmlbase sets the <BASE HREF=...> tag
|
||||
% \htmlinfo and \htmlinfo* allow the document info to be positioned
|
||||
%
|
||||
% Revision 1.7 1997/01/03 12:15:44 L2HADMIN
|
||||
% % - fixes to the color and natbib interfaces
|
||||
% % - extended usage of \hyperref, via an optional argument.
|
||||
% % - extended use comment environments to allow shifting expansions
|
||||
% % e.g. within \multicolumn (`bug' reported by Luc De Coninck).
|
||||
% % - allow optional argument to: \htmlimage, \htmlhead,
|
||||
% % \htmladdimg, \htmladdnormallink, \htmladdnormallinkfoot
|
||||
% % - added new commands: \htmlbody, \htmlnohead
|
||||
% % - added new command: \tableofchildlinks
|
||||
%
|
||||
% Revision 1.6 1996/12/25 03:04:54 JCL
|
||||
% added patches to segment feature from Martin Wilck
|
||||
%
|
||||
% Revision 1.5 1996/12/23 01:48:06 JCL
|
||||
% o introduced the environment makeimage, which may be used to force
|
||||
% LaTeX2HTML to generate an image from the contents.
|
||||
% There's no magic, all what we have now is a defined empty environment
|
||||
% which LaTeX2HTML will not recognize and thus pass it to images.tex.
|
||||
% o provided \protect to the \htmlrule commands to allow for usage
|
||||
% within captions.
|
||||
%
|
||||
% Revision 1.4 1996/12/21 19:59:22 JCL
|
||||
% - shuffled some entries
|
||||
% - added \latexhtml command
|
||||
%
|
||||
% Revision 1.3 1996/12/21 12:22:59 JCL
|
||||
% removed duplicate \htmlrule, changed \htmlrule back not to create a \hrule
|
||||
% to allow occurrence in caption
|
||||
%
|
||||
% Revision 1.2 1996/12/20 04:03:41 JCL
|
||||
% changed occurrence of \makeatletter, \makeatother
|
||||
% added new \htmlrule command both for the LaTeX2.09 and LaTeX2e
|
||||
% sections
|
||||
%
|
||||
%
|
||||
% jcl 30-SEP-96
|
||||
% - Stuck the commands commonly used by both LaTeX versions to the top,
|
||||
% added a check which stops input or reads further if the document
|
||||
% makes use of LaTeX2e.
|
||||
% - Introduced rrm's \dumpcurrentcolor and \bodytext
|
||||
% hws 31-JAN-96 - Added support for document segmentation
|
||||
% hws 10-OCT-95 - Added \htmlrule command
|
||||
% jz 22-APR-94 - Added support for htmlref
|
||||
% nd - Created
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
% $Id: user.tex,v 1.39 2000-02-04 02:38:04 edo Exp $
|
||||
% $Id: user.tex,v 1.40 2000-02-04 21:44:58 edo Exp $
|
||||
|
||||
%\documentstyle[dvilj,ge,12pt,fleqn]{book}
|
||||
\documentclass[12pt,fleqn]{book}
|
||||
|
|
@ -15,8 +15,10 @@
|
|||
\usepackage[pdftex]{hyperref}
|
||||
%\usepackage[T1]{fontenc}
|
||||
\usepackage{times,latexsym,mathptm}
|
||||
\pdfcompresslevel=8
|
||||
\else
|
||||
\usepackage[dvips]{graphicx}
|
||||
%\usepackage{times,latexsym,mathptm}
|
||||
\fi
|
||||
|
||||
\setlength{\parskip}{6pt}
|
||||
|
|
@ -27,9 +29,7 @@
|
|||
|
||||
\newcommand{\angstroms}{Angstr{\o}ms}
|
||||
|
||||
%\pdfcompresslevel=8
|
||||
\begin{document}
|
||||
%\DeclareGraphicsExtensions{.pdf}
|
||||
\input{titlepage}
|
||||
|
||||
\chapter*{\center DISCLAIMER}
|
||||
|
|
@ -150,9 +150,10 @@
|
|||
|
||||
\chapter{Running NWChem}
|
||||
\input{execution}
|
||||
|
||||
%\pdfcatalog{ % Catalog dictionary of PDF output.
|
||||
% /PageMode /UseOutlines
|
||||
\ifpdf
|
||||
\pdfcatalog{ % Catalog dictionary of PDF output.
|
||||
/PageMode /UseOutlines
|
||||
%%%% /URI (http://www.fi.muni.cz/)
|
||||
%} openaction goto page 1 {/Fit}
|
||||
} openaction goto page 1 {/Fit}
|
||||
\fi
|
||||
\end{document}
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue