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gnome-chemistry-utils-devel-0.10.8-3mdv2010.0.i586.rpm

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<h1>chemistry.h</h1><a href="chemistry_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 Chemisty Utils</span>
<a name="l00005"></a>00005 <span class="comment"> * chemistry.h </span>
<a name="l00006"></a>00006 <span class="comment"> *</span>
<a name="l00007"></a>00007 <span class="comment"> * Copyright (C) 2003-2006 Jean Bréfort &lt;jean.brefort@normalesup.org&gt;</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 
<a name="l00043"></a>00043 <span class="preprocessor">#ifndef GCU_CHEMISTRY_H</span>
<a name="l00044"></a>00044 <span class="preprocessor"></span><span class="preprocessor">#define GCU_CHEMISTRY_H</span>
<a name="l00045"></a>00045 <span class="preprocessor"></span>
<a name="l00046"></a>00046 <span class="preprocessor">#include &lt;glib.h&gt;</span>
<a name="l00047"></a>00047 
<a name="l00057"></a>00057 G_BEGIN_DECLS
<a name="l00058"></a>00058 
<a name="l00062"></a><a class="code" href="chemistry_8h.html#a604cc7a28c5846b3ac8424acf3b76de3">00062</a> <span class="preprocessor">#define MAX_ELT 116</span>
<a name="l00063"></a>00063 <span class="preprocessor"></span>
<a name="l00073"></a><a class="code" href="chemistry_8h.html#a22b7c0b822ebadd84b01ed5294e1903d">00073</a> <span class="keyword">enum</span> <a class="code" href="chemistry_8h.html#a22b7c0b822ebadd84b01ed5294e1903d">gcu_spin_state</a>
<a name="l00074"></a>00074 {
<a name="l00075"></a>00075         GCU_N_A_SPIN,
<a name="l00076"></a>00076         GCU_LOW_SPIN,
<a name="l00077"></a>00077         GCU_HIGH_SPIN
<a name="l00078"></a>00078 };
<a name="l00079"></a>00079 
<a name="l00092"></a><a class="code" href="chemistry_8h.html#a9727e94d105ee7c3991d6abc884c5501">00092</a> <span class="keyword">enum</span> <a class="code" href="chemistry_8h.html#a9727e94d105ee7c3991d6abc884c5501">gcu_radius_type</a>
<a name="l00093"></a>00093 {
<a name="l00094"></a>00094         GCU_RADIUS_UNKNOWN,
<a name="l00095"></a>00095         GCU_ATOMIC,
<a name="l00096"></a>00096         GCU_IONIC,
<a name="l00097"></a>00097         GCU_METALLIC,
<a name="l00098"></a>00098         GCU_COVALENT,
<a name="l00099"></a>00099         GCU_VAN_DER_WAALS
<a name="l00100"></a>00100 };
<a name="l00101"></a>00101 
<a name="l00105"></a><a class="code" href="structGcuValue.html">00105</a> <span class="keyword">typedef</span> <span class="keyword">struct</span>
<a name="l00106"></a>00106 {
<a name="l00108"></a><a class="code" href="structGcuValue.html#a8393ac70f23573cae77241639d92f3d0">00108</a>         <span class="keywordtype">double</span> value;
<a name="l00110"></a><a class="code" href="structGcuValue.html#ae6afddff94be39436f3bc64d7771bddf">00110</a>         <span class="keywordtype">int</span> prec;
<a name="l00112"></a><a class="code" href="structGcuValue.html#a795fb84852b7c1b2224efb7277e95512">00112</a>         <span class="keywordtype">int</span> delta;
<a name="l00113"></a>00113 } <a class="code" href="structGcuValue.html">GcuValue</a>;
<a name="l00114"></a>00114 
<a name="l00118"></a><a class="code" href="structGcuDimensionalValue.html">00118</a> <span class="keyword">typedef</span> <span class="keyword">struct</span>
<a name="l00119"></a>00119 {
<a name="l00121"></a><a class="code" href="structGcuDimensionalValue.html#a28363f6ce89960a95dbaf7ac8f502e7e">00121</a>         <span class="keywordtype">double</span> value;
<a name="l00123"></a><a class="code" href="structGcuDimensionalValue.html#ab20cc6891dc375260aeddd4ae123a1d3">00123</a>         <span class="keywordtype">int</span> prec;
<a name="l00125"></a><a class="code" href="structGcuDimensionalValue.html#af6c0674c64f0f60551bcaa82ca127225">00125</a>         <span class="keywordtype">int</span> delta;
<a name="l00127"></a><a class="code" href="structGcuDimensionalValue.html#a19d86d622a54c427c0b3f86fbe900421">00127</a>         <span class="keyword">const</span> <span class="keywordtype">char</span> *unit;
<a name="l00128"></a>00128 } <a class="code" href="structGcuDimensionalValue.html">GcuDimensionalValue</a>;
<a name="l00129"></a>00129 
<a name="l00133"></a><a class="code" href="structGcuAtomicRadius.html">00133</a> <span class="keyword">typedef</span> <span class="keyword">struct</span>
<a name="l00134"></a>00134 {
<a name="l00136"></a><a class="code" href="structGcuAtomicRadius.html#accc306eb13b178b12586ad329632b936">00136</a>         <span class="keywordtype">unsigned</span> <span class="keywordtype">char</span> Z;
<a name="l00138"></a><a class="code" href="structGcuAtomicRadius.html#a9807e2d9b1666b6c8d2a0d08a790d925">00138</a>         <span class="keyword">enum</span> <a class="code" href="chemistry_8h.html#a9727e94d105ee7c3991d6abc884c5501">gcu_radius_type</a> type;
<a name="l00140"></a><a class="code" href="structGcuAtomicRadius.html#aaa4d71c6b37a0dbbb83b2a324bc191e9">00140</a>         <a class="code" href="structGcuDimensionalValue.html">GcuDimensionalValue</a> value;
<a name="l00142"></a><a class="code" href="structGcuAtomicRadius.html#aa01403c7070024b22af961c5fa5b848f">00142</a>         <span class="keywordtype">char</span> charge;
<a name="l00144"></a><a class="code" href="structGcuAtomicRadius.html#ad5db8d71303f2e9da28f1cef1807478d">00144</a>         <span class="keywordtype">char</span> <span class="keyword">const</span>* scale;
<a name="l00146"></a><a class="code" href="structGcuAtomicRadius.html#a98145ae3bf6fedffd53614f5bb47d2e3">00146</a>         <span class="keywordtype">char</span> cn;        <span class="comment">//coordination number: -1: unspecified</span>
<a name="l00148"></a><a class="code" href="structGcuAtomicRadius.html#a114f2925439ce48588e5e5119fe1cd56">00148</a> <span class="comment"></span>        <span class="keyword">enum</span> <a class="code" href="chemistry_8h.html#a22b7c0b822ebadd84b01ed5294e1903d">gcu_spin_state</a> spin;
<a name="l00149"></a>00149 } <a class="code" href="structGcuAtomicRadius.html">GcuAtomicRadius</a>;
<a name="l00150"></a>00150 
<a name="l00154"></a><a class="code" href="structGcuElectronegativity.html">00154</a> <span class="keyword">typedef</span> <span class="keyword">struct</span>
<a name="l00155"></a>00155 {
<a name="l00157"></a><a class="code" href="structGcuElectronegativity.html#a6006f5495a94fd1bfa612953a3157e3c">00157</a>         <span class="keywordtype">unsigned</span> <span class="keywordtype">char</span> Z;
<a name="l00159"></a><a class="code" href="structGcuElectronegativity.html#abcc98e88ccd1a298520f93772aba4186">00159</a>         <a class="code" href="structGcuValue.html">GcuValue</a> value;
<a name="l00161"></a><a class="code" href="structGcuElectronegativity.html#a9984de1b6be468d0f870398d1cbc4fbb">00161</a>         <span class="keywordtype">char</span> <span class="keyword">const</span> *scale;
<a name="l00162"></a>00162 } <a class="code" href="structGcuElectronegativity.html">GcuElectronegativity</a>;
<a name="l00163"></a>00163 
<a name="l00167"></a><a class="code" href="structGcuIsotope.html">00167</a> <span class="keyword">typedef</span> <span class="keyword">struct</span>
<a name="l00168"></a>00168 {
<a name="l00170"></a><a class="code" href="structGcuIsotope.html#ab4ec7b502db093b5df415f961ca8b7fd">00170</a>         <span class="keywordtype">unsigned</span> <span class="keywordtype">char</span> A;
<a name="l00172"></a><a class="code" href="structGcuIsotope.html#ae99811b0e49d853ce9173be317fdabb5">00172</a>         <span class="keywordtype">char</span> *name;
<a name="l00174"></a><a class="code" href="structGcuIsotope.html#a9c77985ee1e8f1c5314f358f1879a061">00174</a>         <a class="code" href="structGcuValue.html">GcuValue</a> abundance;
<a name="l00176"></a><a class="code" href="structGcuIsotope.html#a44cdfbca04c2abbb22336bf7810ff91a">00176</a>         <a class="code" href="structGcuValue.html">GcuValue</a> mass;
<a name="l00178"></a><a class="code" href="structGcuIsotope.html#a8e2c6f16bae18e70f97cb8400f62f35a">00178</a>         <span class="keywordtype">char</span> spin;
<a name="l00180"></a><a class="code" href="structGcuIsotope.html#a9cb404ec684cdedc59ea1a757669f8a2">00180</a>         <span class="keywordtype">char</span> *decay_modes;
<a name="l00182"></a><a class="code" href="structGcuIsotope.html#a7d38524ff60e48607b68a520fd3845bf">00182</a>         <a class="code" href="structGcuDimensionalValue.html">GcuDimensionalValue</a> decay_period;
<a name="l00183"></a>00183 } <a class="code" href="structGcuIsotope.html">GcuIsotope</a>;
<a name="l00184"></a>00184 
<a name="l00191"></a>00191 <span class="keyword">const</span> gdouble* <a class="code" href="chemistry_8h.html#a5eb26194e0aee749cd0fbb842c6ca0a5">gcu_element_get_default_color</a> (gint Z);
<a name="l00197"></a>00197 <span class="keyword">const</span> gchar* <a class="code" href="chemistry_8h.html#a4fda378f405278311ca8e4f5becc6660">gcu_element_get_symbol</a> (gint Z);
<a name="l00202"></a>00202 <span class="keyword">const</span> gchar* <a class="code" href="chemistry_8h.html#a8f8ce3cf03b32ceccc69b1d20ae007a4">gcu_element_get_name</a> (gint Z);
<a name="l00208"></a>00208 gint <a class="code" href="chemistry_8h.html#abb0aa6f1d149ebf33481df3f37b898e4">gcu_element_get_Z</a> (gchar* symbol);
<a name="l00226"></a>00226 gboolean <a class="code" href="chemistry_8h.html#ad4e300a2e688de23489a0d33fbe6d1d8">gcu_element_get_radius</a> (<a class="code" href="structGcuAtomicRadius.html">GcuAtomicRadius</a>* radius);
<a name="l00239"></a>00239 gboolean <a class="code" href="chemistry_8h.html#a4a6a6b33d9bb06aee489350d045e68fd">gcu_element_get_electronegativity</a> (<a class="code" href="structGcuElectronegativity.html">GcuElectronegativity</a>* en);
<a name="l00249"></a>00249 <a class="code" href="structGcuDimensionalValue.html">GcuDimensionalValue</a> <span class="keyword">const</span> *<a class="code" href="chemistry_8h.html#a79ddaf2775b177a8328deb20141f8870">gcu_element_get_ionization_energy</a> (<span class="keywordtype">int</span> Z, <span class="keywordtype">int</span> N);
<a name="l00262"></a>00262 <a class="code" href="structGcuDimensionalValue.html">GcuDimensionalValue</a> <span class="keyword">const</span> *<a class="code" href="chemistry_8h.html#aa2946a7ec3381ceb552e63fd0e05df11">gcu_element_get_electron_affinity</a> (<span class="keywordtype">int</span> Z, <span class="keywordtype">int</span> N);
<a name="l00269"></a>00269 <span class="keyword">const</span> <a class="code" href="structGcuAtomicRadius.html">GcuAtomicRadius</a>** <a class="code" href="chemistry_8h.html#af3e8a763ebcd1e98b356f6fbb8119a24">gcu_element_get_radii</a> (gint Z);
<a name="l00276"></a>00276 <span class="keyword">const</span> <a class="code" href="structGcuElectronegativity.html">GcuElectronegativity</a>** <a class="code" href="chemistry_8h.html#ab701f78c3a84e495ab306c7d1bb1a782">gcu_element_get_electronegativities</a> (gint Z);
<a name="l00283"></a>00283 <span class="keywordtype">void</span> <a class="code" href="chemistry_8h.html#aabec300016d5a3d7a3b5574ff3ce9a37">gcu_element_load_databases</a> (<span class="keywordtype">char</span> <span class="keyword">const</span> *name, ...);
<a name="l00284"></a>00284 
<a name="l00291"></a>00291 gchar* <a class="code" href="chemistry_8h.html#a89f4927ba366db8a65b8a8b9b09fb4ef">gcu_value_get_string</a> (<a class="code" href="structGcuValue.html">GcuValue</a> <span class="keyword">const</span> *value);
<a name="l00292"></a>00292 
<a name="l00299"></a>00299 gchar* <a class="code" href="chemistry_8h.html#ad5e128370a3eca29d9b24d25a8d87600">gcu_dimensional_value_get_string</a> (<a class="code" href="structGcuDimensionalValue.html">GcuDimensionalValue</a> <span class="keyword">const</span> *value);
<a name="l00300"></a>00300 
<a name="l00301"></a>00301 G_END_DECLS
<a name="l00302"></a>00302 
<a name="l00303"></a>00303 <span class="preprocessor">#endif //GCU_CHEMISTRY_H</span>
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