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<h1>element.h</h1><a href="element_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"> * element.h </span>
<a name="l00006"></a>00006 <span class="comment"> *</span>
<a name="l00007"></a>00007 <span class="comment"> * Copyright (C) 2002-2008 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_ELEMENT_H</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span><span class="preprocessor">#define GCU_ELEMENT_H</span>
<a name="l00027"></a>00027 <span class="preprocessor"></span>
<a name="l00028"></a>00028 <span class="preprocessor">#include <glib.h></span>
<a name="l00029"></a>00029 <span class="preprocessor">#include <map></span>
<a name="l00030"></a>00030 <span class="preprocessor">#include <string></span>
<a name="l00031"></a>00031 <span class="preprocessor">#include <vector></span>
<a name="l00032"></a>00032 <span class="preprocessor">#include "<a class="code" href="chemistry_8h.html">chemistry.h</a>"</span>
<a name="l00033"></a>00033 <span class="preprocessor">#include "<a class="code" href="isotope_8h.html">isotope.h</a>"</span>
<a name="l00034"></a>00034 <span class="preprocessor">#include "<a class="code" href="value_8h.html">value.h</a>"</span>
<a name="l00035"></a>00035
<a name="l00040"></a><a class="code" href="element_8h.html#ae675224816189fd1be676df81912ca32">00040</a> <span class="preprocessor">#define GCU_ERROR (1 << (sizeof(int) - 1))</span>
<a name="l00041"></a>00041 <span class="preprocessor"></span>
<a name="l00047"></a>00047 <span class="keyword">namespace </span>gcu
<a name="l00048"></a>00048 {
<a name="l00049"></a>00049
<a name="l00050"></a>00050 <span class="keyword">class </span>EltTable;
<a name="l00051"></a>00051
<a name="l00058"></a><a class="code" href="classgcu_1_1Element.html">00058</a> <span class="keyword">class </span><a class="code" href="classgcu_1_1Element.html">Element</a>
<a name="l00059"></a>00059 {
<a name="l00060"></a>00060 <span class="keyword">friend</span> <span class="keyword">class </span>EltTable;
<a name="l00061"></a>00061 <span class="keyword">private</span>:
<a name="l00068"></a>00068 <a class="code" href="classgcu_1_1Element.html">Element</a> (<span class="keywordtype">int</span> <a class="code" href="classgcu_1_1Element.html#acbfe15eeee91b1f185e41b2c51819ed1">Z</a>, <span class="keyword">const</span> <span class="keywordtype">char</span>* <a class="code" href="classgcu_1_1Element.html#a56a156c4ace80a70ebe9d1190d504e60">Symbol</a>);
<a name="l00069"></a>00069 <span class="keyword">virtual</span> ~<a class="code" href="classgcu_1_1Element.html">Element</a> ();
<a name="l00070"></a>00070
<a name="l00071"></a>00071 <span class="keyword">public</span>:
<a name="l00076"></a>00076 <span class="keyword">static</span> <span class="keyword">const</span> gchar* <a class="code" href="classgcu_1_1Element.html#a56a156c4ace80a70ebe9d1190d504e60">Symbol</a> (gint Z);
<a name="l00084"></a>00084 <span class="keyword">static</span> <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Element.html#a4071480542b76a406500915b5d8d7a45">BestSide</a> (gint Z);
<a name="l00089"></a>00089 <span class="keyword">static</span> gint <a class="code" href="classgcu_1_1Element.html#acbfe15eeee91b1f185e41b2c51819ed1">Z</a> (<span class="keyword">const</span> gchar* symbol);
<a name="l00094"></a>00094 <span class="keyword">static</span> <a class="code" href="classgcu_1_1Element.html">Element</a>* <a class="code" href="classgcu_1_1Element.html#a05e0c2fd9e661b6dc58605eee80f1098">GetElement</a> (gint Z);
<a name="l00099"></a>00099 <span class="keyword">static</span> <a class="code" href="classgcu_1_1Element.html">Element</a>* <a class="code" href="classgcu_1_1Element.html#a05e0c2fd9e661b6dc58605eee80f1098">GetElement</a> (<span class="keyword">const</span> gchar* symbol);
<a name="l00116"></a>00116 <span class="keyword">static</span> <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Element.html#ad2a7a0e9cf8c5ec2650cb9d6ddf23ccc">GetRadius</a> (<a class="code" href="structGcuAtomicRadius.html">GcuAtomicRadius</a>* radius);
<a name="l00132"></a>00132 <span class="keyword">static</span> <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Element.html#a2c49b4f62cbd78f169354d70498d226a">GetElectronegativity</a> (<a class="code" href="structGcuElectronegativity.html">GcuElectronegativity</a>* en);
<a name="l00140"></a>00140 <span class="keyword">static</span> <span class="keywordtype">unsigned</span> <a class="code" href="classgcu_1_1Element.html#aeaf3f7c39a8f163d07ebc047000bf988">GetMaxBonds</a> (gint Z);
<a name="l00144"></a>00144 <span class="keyword">static</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Element.html#acb2454d739e364fc9ad3abdc01743fdc">LoadRadii</a> ();
<a name="l00148"></a>00148 <span class="keyword">static</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Element.html#aac914bd5ff06da84cc36087c2d1ada63">LoadElectronicProps</a> ();
<a name="l00152"></a>00152 <span class="keyword">static</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Element.html#a2447f0c9b984eb548f8dc12efd84c8fa">LoadIsotopes</a> ();
<a name="l00156"></a>00156 <span class="keyword">static</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Element.html#ad4c3a78084183f2be4a095cbf1fad6d4">LoadBODR</a> ();
<a name="l00160"></a>00160 <span class="keyword">static</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1Element.html#ab487fe137a9bfd0b92cd9423972acc45">LoadAllData</a> ();
<a name="l00161"></a>00161
<a name="l00165"></a><a class="code" href="classgcu_1_1Element.html#a6784952e6d7f6243869fbf227e3e8edf">00165</a> <span class="keywordtype">int</span> <a class="code" href="classgcu_1_1Element.html#a6784952e6d7f6243869fbf227e3e8edf">GetZ</a> () {<span class="keywordflow">return</span> m_Z;}
<a name="l00169"></a><a class="code" href="classgcu_1_1Element.html#a69db53b2fdf6000f9e0cff4a6f312d77">00169</a> <span class="keyword">const</span> <span class="keywordtype">char</span>* <a class="code" href="classgcu_1_1Element.html#a69db53b2fdf6000f9e0cff4a6f312d77">GetSymbol</a> () {<span class="keywordflow">return</span> m_Symbol;}
<a name="l00174"></a><a class="code" href="classgcu_1_1Element.html#a4eab878848fc2297c8d738b43af1f09a">00174</a> <span class="keywordtype">char</span> <a class="code" href="classgcu_1_1Element.html#a4eab878848fc2297c8d738b43af1f09a">GetDefaultValence</a> () {<span class="keywordflow">return</span> m_DefaultValence;}
<a name="l00180"></a><a class="code" href="classgcu_1_1Element.html#aeaf3f7c39a8f163d07ebc047000bf988">00180</a> <span class="keywordtype">unsigned</span> <a class="code" href="classgcu_1_1Element.html#aeaf3f7c39a8f163d07ebc047000bf988">GetMaxBonds</a> () {<span class="keywordflow">return</span> m_MaxBonds;}
<a name="l00186"></a><a class="code" href="classgcu_1_1Element.html#a70b961d1f0e9050275fbeec902d7e7d1">00186</a> <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Element.html#a70b961d1f0e9050275fbeec902d7e7d1">GetBestSide</a> () {<span class="keywordflow">return</span> m_BestSide;}
<a name="l00191"></a><a class="code" href="classgcu_1_1Element.html#a0a7e5e2afe5f893a5cd7da8c51c2c424">00191</a> <span class="keywordtype">double</span>* <a class="code" href="classgcu_1_1Element.html#a0a7e5e2afe5f893a5cd7da8c51c2c424">GetDefaultColor</a> () {<span class="keywordflow">return</span> m_DefaultColor;}
<a name="l00195"></a><a class="code" href="classgcu_1_1Element.html#a2a2e3d12ce136680b98edf57108e422b">00195</a> <span class="keyword">const</span> <span class="keywordtype">char</span>* <a class="code" href="classgcu_1_1Element.html#a2a2e3d12ce136680b98edf57108e422b">GetName</a> () {<span class="keywordflow">return</span> name.c_str();}
<a name="l00200"></a>00200 <span class="keyword">const</span> <a class="code" href="structGcuAtomicRadius.html">GcuAtomicRadius</a>** <a class="code" href="classgcu_1_1Element.html#a7ed68d1496ad6088d71c1a93fd4f6ba2">GetRadii</a> ();
<a name="l00205"></a>00205 <span class="keyword">const</span> <a class="code" href="structGcuElectronegativity.html">GcuElectronegativity</a>** <a class="code" href="classgcu_1_1Element.html#aedc23af9c3efbc524105cefe52ccd9f7">GetElectronegativities</a> ();
<a name="l00209"></a><a class="code" href="classgcu_1_1Element.html#ad65ff60bdf26464fc2c1126fa6a9dee8">00209</a> <span class="keywordtype">unsigned</span> <a class="code" href="classgcu_1_1Element.html#ad65ff60bdf26464fc2c1126fa6a9dee8">GetValenceElectrons</a> () {<span class="keywordflow">return</span> m_nve;}
<a name="l00214"></a><a class="code" href="classgcu_1_1Element.html#a283e0c1cbbedd280878d11fb0f004727">00214</a> <span class="keywordtype">unsigned</span> <a class="code" href="classgcu_1_1Element.html#a283e0c1cbbedd280878d11fb0f004727">GetTotalValenceElectrons</a> () {<span class="keywordflow">return</span> m_tve;}
<a name="l00219"></a><a class="code" href="classgcu_1_1Element.html#ae8d95e1f004a7f6c9be349d015bebb6c">00219</a> <span class="keywordtype">unsigned</span> <a class="code" href="classgcu_1_1Element.html#ae8d95e1f004a7f6c9be349d015bebb6c">GetMaxValenceElectrons</a> () {<span class="keywordflow">return</span> m_maxve;}
<a name="l00223"></a>00223 <a class="code" href="classgcu_1_1DimensionalValue.html">DimensionalValue</a> <span class="keyword">const</span> *<a class="code" href="classgcu_1_1Element.html#a1728ccb4308cf1ceead873f9253ef6a1">GetWeight</a> ();
<a name="l00230"></a>00230 <a class="code" href="classgcu_1_1IsotopicPattern.html">IsotopicPattern</a> *<a class="code" href="classgcu_1_1Element.html#a7ac4e626d3cc3ec059d7cfbcc8f9792b">GetIsotopicPattern</a> (<span class="keywordtype">unsigned</span> natoms);
<a name="l00236"></a><a class="code" href="classgcu_1_1Element.html#a39aec5aea1fa927b8b7f5fbddba139b9">00236</a> std::string <span class="keyword">const</span>& <a class="code" href="classgcu_1_1Element.html#a39aec5aea1fa927b8b7f5fbddba139b9">GetElectronicConfiguration</a> () {<span class="keywordflow">return</span> ElecConfig;}
<a name="l00240"></a><a class="code" href="classgcu_1_1Element.html#add3c9dfd7f879803a3e16c0c74a4909f">00240</a> std::map<std::string, std::string> <span class="keyword">const</span>& <a class="code" href="classgcu_1_1Element.html#add3c9dfd7f879803a3e16c0c74a4909f">GetNames</a> () {<span class="keywordflow">return</span> names;}
<a name="l00246"></a>00246 <a class="code" href="structGcuDimensionalValue.html">GcuDimensionalValue</a> <span class="keyword">const</span> *<a class="code" href="classgcu_1_1Element.html#aeff927817d90de4266d39bd5a5ba9b92">GetIonizationEnergy</a> (<span class="keywordtype">unsigned</span> rank = 1);
<a name="l00253"></a>00253 <a class="code" href="structGcuDimensionalValue.html">GcuDimensionalValue</a> <span class="keyword">const</span> *<a class="code" href="classgcu_1_1Element.html#a9a9982f3e1c96e5716c53def4822935d">GetElectronAffinity</a> (<span class="keywordtype">unsigned</span> rank = 1);
<a name="l00260"></a>00260 <a class="code" href="classgcu_1_1Value.html">Value</a> <span class="keyword">const</span> *<a class="code" href="classgcu_1_1Element.html#ae859152172f946092941623d1dbd4f84">GetProperty</a> (<span class="keywordtype">char</span> <span class="keyword">const</span> *property_name);
<a name="l00267"></a>00267 std::string &<a class="code" href="classgcu_1_1Element.html#a564fc6c6641ed0529c5a361fe5b01092">GetStringProperty</a> (<span class="keywordtype">char</span> <span class="keyword">const</span> *property_name);
<a name="l00274"></a>00274 <span class="keywordtype">int</span> <a class="code" href="classgcu_1_1Element.html#ac302d9f021a4aff6253b272f081b0a5f">GetIntegerProperty</a> (<span class="keywordtype">char</span> <span class="keyword">const</span> *property_name);
<a name="l00275"></a>00275
<a name="l00279"></a>00279 <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1Element.html#a8c35aa35a6acb5ffbc26a641c4c6e8cb">IsMetallic</a> ();
<a name="l00280"></a>00280
<a name="l00281"></a>00281 <span class="keyword">private</span>:
<a name="l00282"></a>00282 <span class="keywordtype">unsigned</span> <span class="keywordtype">char</span> m_Z, m_nve, m_tve, m_maxve;
<a name="l00283"></a>00283 <span class="keywordtype">char</span> m_Symbol[4];
<a name="l00284"></a>00284 <a class="code" href="classgcu_1_1DimensionalValue.html">DimensionalValue</a> <span class="keyword">const</span> *m_AtomicWeight;
<a name="l00285"></a>00285 <span class="keywordtype">char</span> m_DefaultValence;
<a name="l00286"></a>00286 <span class="keywordtype">unsigned</span> <span class="keywordtype">char</span> m_MaxBonds;
<a name="l00287"></a>00287 <span class="keywordtype">bool</span> m_BestSide, m_Metallic, m_MetallicCached;
<a name="l00288"></a>00288 <span class="keywordtype">double</span> m_DefaultColor[3];
<a name="l00289"></a>00289 std::string name;
<a name="l00290"></a>00290 std::vector<GcuAtomicRadius*> m_radii;
<a name="l00291"></a>00291 std::vector<GcuElectronegativity*> m_en;
<a name="l00292"></a>00292 std::vector<Isotope*> m_isotopes;
<a name="l00293"></a>00293 std::vector<IsotopicPattern*> m_patterns;
<a name="l00294"></a>00294 std::vector<GcuDimensionalValue> m_ei;
<a name="l00295"></a>00295 std::vector<GcuDimensionalValue> m_ae;
<a name="l00296"></a>00296 std::map<std::string, std::string> names;
<a name="l00297"></a>00297 std::map<std::string, Value*> props;
<a name="l00298"></a>00298 std::map<std::string, std::string> sprops;
<a name="l00299"></a>00299 std::map<std::string, int> iprops;
<a name="l00300"></a>00300 std::string ElecConfig;
<a name="l00301"></a>00301 };
<a name="l00302"></a>00302
<a name="l00303"></a>00303 } <span class="comment">// namespace gcu</span>
<a name="l00304"></a>00304
<a name="l00305"></a>00305 <span class="preprocessor">#endif // GCU_ELEMENT_H</span>
</pre></div></div>
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