<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Transitional//EN" "http://www.w3.org/TR/xhtml1/DTD/xhtml1-transitional.dtd"> <html xmlns="http://www.w3.org/1999/xhtml"> <head> <meta http-equiv="Content-Type" content="text/xhtml;charset=UTF-8"/> <title>The Gnome Chemistry Utils: chem3ddoc.h Source File</title> <link href="tabs.css" rel="stylesheet" type="text/css"/> <link href="doxygen.css" rel="stylesheet" type="text/css"/> </head> <body> <!-- Generated by Doxygen 1.6.1 --> <div class="navigation" id="top"> <div class="tabs"> <ul> <li><a href="index.html"><span>Main Page</span></a></li> <li><a href="namespaces.html"><span>Namespaces</span></a></li> <li><a href="annotated.html"><span>Classes</span></a></li> <li class="current"><a href="files.html"><span>Files</span></a></li> <li><a href="dirs.html"><span>Directories</span></a></li> </ul> </div> <div class="tabs"> <ul> <li><a href="files.html"><span>File List</span></a></li> <li><a href="globals.html"><span>File Members</span></a></li> </ul> </div> <div class="navpath"><a class="el" href="dir_3f1a4fbcec42af7c381c8030b930461d.html">libs</a> » <a class="el" href="dir_4dc46c636cfd3997b28f6cceab9d70bd.html">gcu</a> </div> </div> <div class="contents"> <h1>chem3ddoc.h</h1><a href="chem3ddoc_8h.html">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">// -*- C++ -*-</span> <a name="l00002"></a>00002 <a name="l00003"></a>00003 <span class="comment">/* </span> <a name="l00004"></a>00004 <span class="comment"> * Gnome Chemistry Utils</span> <a name="l00005"></a>00005 <span class="comment"> * gcu/chem3ddoc.h</span> <a name="l00006"></a>00006 <span class="comment"> *</span> <a name="l00007"></a>00007 <span class="comment"> * Copyright (C) 2006-2008 Jean Bréfort <jean.brefort@normalesup.org></span> <a name="l00008"></a>00008 <span class="comment"> *</span> <a name="l00009"></a>00009 <span class="comment"> * This program is free software; you can redistribute it and/or </span> <a name="l00010"></a>00010 <span class="comment"> * modify it under the terms of the GNU General Public License as </span> <a name="l00011"></a>00011 <span class="comment"> * published by the Free Software Foundation; either version 2 of the</span> <a name="l00012"></a>00012 <span class="comment"> * License, or (at your option) any later version.</span> <a name="l00013"></a>00013 <span class="comment"> *</span> <a name="l00014"></a>00014 <span class="comment"> * This program is distributed in the hope that it will be useful,</span> <a name="l00015"></a>00015 <span class="comment"> * but WITHOUT ANY WARRANTY; without even the implied warranty of</span> <a name="l00016"></a>00016 <span class="comment"> * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span> <a name="l00017"></a>00017 <span class="comment"> * GNU General Public License for more details.</span> <a name="l00018"></a>00018 <span class="comment"> *</span> <a name="l00019"></a>00019 <span class="comment"> * You should have received a copy of the GNU General Public License</span> <a name="l00020"></a>00020 <span class="comment"> * along with this program; if not, write to the Free Software</span> <a name="l00021"></a>00021 <span class="comment"> * Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301</span> <a name="l00022"></a>00022 <span class="comment"> * USA</span> <a name="l00023"></a>00023 <span class="comment"> */</span> <a name="l00024"></a>00024 <a name="l00025"></a>00025 <span class="preprocessor">#ifndef GCU_CHEM3D_DOCUMENT_H</span> <a name="l00026"></a>00026 <span class="preprocessor"></span><span class="preprocessor">#define GCU_CHEM3D_DOCUMENT_H</span> <a name="l00027"></a>00027 <span class="preprocessor"></span> <a name="l00028"></a>00028 <span class="preprocessor">#include <<a class="code" href="macros_8h.html">gcu/macros.h</a>></span> <a name="l00029"></a>00029 <span class="preprocessor">#include <<a class="code" href="gldocument_8h.html">gcu/gldocument.h</a>></span> <a name="l00030"></a>00030 <span class="preprocessor">#include <openbabel/mol.h></span> <a name="l00031"></a>00031 <a name="l00033"></a>00033 <span class="keyword">namespace </span>gcu { <a name="l00034"></a>00034 <a name="l00045"></a><a class="code" href="namespacegcu.html#ab34c38b967a01bf8a46680dad90eed43">00045</a> <span class="keyword">typedef</span> <span class="keyword">enum</span> <a name="l00046"></a>00046 { <a name="l00047"></a>00047 BALL_AND_STICK, <a name="l00048"></a>00048 SPACEFILL, <a name="l00049"></a>00049 CYLINDERS, <a name="l00050"></a>00050 WIREFRAME <a name="l00051"></a>00051 } <a class="code" href="namespacegcu.html#ab34c38b967a01bf8a46680dad90eed43">Display3DMode</a>; <a name="l00052"></a>00052 <a name="l00053"></a>00053 <span class="keyword">class </span>Application; <a name="l00054"></a>00054 <span class="keyword">class </span>Matrix; <a name="l00055"></a>00055 <a name="l00061"></a><a class="code" href="classgcu_1_1Chem3dDoc.html">00061</a> <span class="keyword">class </span><a class="code" href="classgcu_1_1Chem3dDoc.html">Chem3dDoc</a>: <span class="keyword">public</span> <a class="code" href="classgcu_1_1GLDocument.html">GLDocument</a> <a name="l00062"></a>00062 { <a name="l00063"></a>00063 <span class="keyword">public</span>: <a name="l00067"></a>00067 <a class="code" href="classgcu_1_1Chem3dDoc.html#aed122da98350aa78a79e942f0afe494f">Chem3dDoc</a> (); <a name="l00072"></a>00072 <a class="code" href="classgcu_1_1Chem3dDoc.html#aed122da98350aa78a79e942f0afe494f">Chem3dDoc</a> (<a class="code" href="classgcu_1_1Application.html">Application</a> *App, <a class="code" href="classgcu_1_1GLView.html">GLView</a> *View); <a name="l00076"></a>00076 <span class="keyword">virtual</span> <a class="code" href="classgcu_1_1Chem3dDoc.html#a18d808656b023683ab3fb24a51c7f993">~Chem3dDoc</a> (); <a name="l00077"></a>00077 <a name="l00083"></a>00083 <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Chem3dDoc.html#af05ba220e27dd4d471783f802ca30134">Draw</a> (<a class="code" href="classgcu_1_1Matrix.html">Matrix</a> <span class="keyword">const</span> &m) <span class="keyword">const</span>; <a name="l00084"></a>00084 <a name="l00088"></a><a class="code" href="classgcu_1_1Chem3dDoc.html#aa80f903c7660afa78e48c1929e04b486">00088</a> <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Chem3dDoc.html#aa80f903c7660afa78e48c1929e04b486">IsEmpty</a> () {<span class="keywordflow">return</span> m_Mol.NumAtoms () == 0;} <a name="l00089"></a>00089 <a name="l00096"></a>00096 <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Chem3dDoc.html#a732761f38f0f5bcf32469533f9cbe038">Load</a> (<span class="keywordtype">char</span> <span class="keyword">const</span> *uri, <span class="keywordtype">char</span> <span class="keyword">const</span> *mime_type); <a name="l00097"></a>00097 <a name="l00104"></a>00104 <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Chem3dDoc.html#ad32dd5ccfc336b4d7f5eb70e40135a5e">LoadData</a> (<span class="keywordtype">char</span> <span class="keyword">const</span> *data, <span class="keywordtype">char</span> <span class="keyword">const</span> *mime_type); <a name="l00105"></a>00105 <a name="l00109"></a><a class="code" href="classgcu_1_1Chem3dDoc.html#a113332852c6d5a17993ef623e9852b51">00109</a> <span class="keyword">const</span> <span class="keywordtype">char</span> *<a class="code" href="classgcu_1_1Chem3dDoc.html#a113332852c6d5a17993ef623e9852b51">GetTitle</a> () {<span class="keywordflow">return</span> m_Mol.GetTitle ();} <a name="l00110"></a>00110 <a name="l00116"></a>00116 <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Chem3dDoc.html#a3115aa51c6004c187a0ef627c6d16248">OnExportVRML</a> (std::string <span class="keyword">const</span> &filename); <a name="l00117"></a>00117 <a name="l00118"></a>00118 <span class="keyword">private</span>: <a name="l00119"></a>00119 OpenBabel::OBMol m_Mol; <a name="l00120"></a>00120 <a name="l00132"></a>00132 GCU_PROP (<a class="code" href="namespacegcu.html#ab34c38b967a01bf8a46680dad90eed43">Display3DMode</a>, Display3D); <a name="l00133"></a>00133 }; <a name="l00134"></a>00134 <a name="l00135"></a>00135 } <span class="comment">// namespace gcu</span> <a name="l00136"></a>00136 <a name="l00137"></a>00137 <span class="preprocessor">#endif // GCU_CHEM3D_DOCUMENT_H</span> </pre></div></div> <hr size="1"/><address style="text-align: right;"><small>Generated on Sun Sep 6 18:33:52 2009 for The Gnome Chemistry Utils by <a href="http://www.doxygen.org/index.html"> <img class="footer" src="doxygen.png" alt="doxygen"/></a> 1.6.1 </small></address> </body> </html>