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<hr><h1>atominfo.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// atominfo.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027
00028 <font class="preprocessor">#ifndef _chemistry_molecule_atominfo_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_molecule_atominfo_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#include <util/class/class.h></font>
00032 <font class="preprocessor">#include <util/keyval/keyval.h></font>
00033
00034 <font class="keyword">namespace </font>sc {
00035
00036 <font class="keyword">class </font>Units;
00037
<a name="l00041"></a><a class="code" href="class_sc__AtomInfo.html">00041</a> <font class="keyword">class </font>AtomInfo: <font class="keyword">public</font> SavableState {
00042 <font class="keyword">private</font>:
00043 <font class="keyword">enum</font> { MaxZ = 107+1 };
00044
00045 <font class="keyword">struct </font>atomname
00046 {
00047 <font class="keywordtype">char</font> *name;
00048 <font class="keywordtype">char</font> *symbol;
00049 };
00050
00051 <font class="keyword">static</font> <font class="keyword">struct </font>atomname names_[MaxZ];
00052 <font class="keywordtype">double</font> mass_[MaxZ];
00053 <font class="keywordtype">double</font> atomic_radius_[MaxZ];
00054 <font class="keywordtype">double</font> vdw_radius_[MaxZ];
00055 <font class="keywordtype">double</font> bragg_radius_[MaxZ];
00056 <font class="keywordtype">double</font> maxprob_radius_[MaxZ];
00057 <font class="keywordtype">double</font> rgb_[MaxZ][3];
00058 <font class="keywordtype">double</font> ip_[MaxZ];
00059 <font class="keywordtype">double</font> atomic_radius_scale_;
00060 <font class="keywordtype">double</font> vdw_radius_scale_;
00061 <font class="keywordtype">double</font> bragg_radius_scale_;
00062 <font class="keywordtype">double</font> maxprob_radius_scale_;
00063
00064 <font class="keywordtype">char</font> *overridden_values_;
00065
00066 <font class="keywordtype">void</font> load_library_values();
00067 <font class="keywordtype">void</font> override_library_values(<font class="keyword">const</font> Ref<KeyVal> &keyval);
00068 <font class="keywordtype">void</font> load_values(<font class="keyword">const</font> Ref<KeyVal>& keyval, <font class="keywordtype">int</font> override);
00069 <font class="keywordtype">void</font> load_values(<font class="keywordtype">double</font> *array, <font class="keywordtype">double</font> *scale, <font class="keyword">const</font> <font class="keywordtype">char</font> *keyword,
00070 <font class="keyword">const</font> Ref<KeyVal> &keyval, <font class="keywordtype">int</font> override,
00071 <font class="keyword">const</font> Ref<Units> &);
00072 <font class="keywordtype">void</font> load_values(<font class="keywordtype">double</font> array[][3], <font class="keyword">const</font> <font class="keywordtype">char</font> *keyword,
00073 <font class="keyword">const</font> Ref<KeyVal> &keyval, <font class="keywordtype">int</font> override);
00074 <font class="keywordtype">void</font> add_overridden_value(<font class="keyword">const</font> <font class="keywordtype">char</font> *assignment);
00075 <font class="keyword">public</font>:
00076 AtomInfo();
00077 AtomInfo(<font class="keyword">const</font> Ref<KeyVal>&);
00078 AtomInfo(StateIn&);
00079 ~AtomInfo();
00080 <font class="keywordtype">void</font> <a class="code" href="class_sc__AtomInfo.html#a4">save_data_state</a>(StateOut& s);
00081
<a name="l00083"></a><a class="code" href="class_sc__AtomInfo.html#a5">00083</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__AtomInfo.html#a5">vdw_radius</a>(<font class="keywordtype">int</font> Z)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> vdw_radius_[Z]*vdw_radius_scale_; }
00084 <font class="keywordtype">double</font> bragg_radius(<font class="keywordtype">int</font> Z)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> bragg_radius_[Z]*bragg_radius_scale_; }
00085 <font class="keywordtype">double</font> atomic_radius(<font class="keywordtype">int</font> Z)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> atomic_radius_[Z]*atomic_radius_scale_; }
00086 <font class="keywordtype">double</font> maxprob_radius(<font class="keywordtype">int</font> Z)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> maxprob_radius_[Z]*maxprob_radius_scale_; }
00087
<a name="l00089"></a><a class="code" href="class_sc__AtomInfo.html#a9">00089</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__AtomInfo.html#a9">ip</a>(<font class="keywordtype">int</font> Z)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> ip_[Z]; }
00090
<a name="l00092"></a><a class="code" href="class_sc__AtomInfo.html#a10">00092</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__AtomInfo.html#a10">vdw_radius_scale</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> vdw_radius_scale_; }
<a name="l00094"></a><a class="code" href="class_sc__AtomInfo.html#a11">00094</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__AtomInfo.html#a11">bragg_radius_scale</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> bragg_radius_scale_; }
<a name="l00096"></a><a class="code" href="class_sc__AtomInfo.html#a12">00096</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__AtomInfo.html#a12">atomic_radius_scale</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> atomic_radius_scale_; }
<a name="l00098"></a><a class="code" href="class_sc__AtomInfo.html#a13">00098</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__AtomInfo.html#a13">maxprob_radius_scale</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> maxprob_radius_scale_; }
00099
<a name="l00102"></a><a class="code" href="class_sc__AtomInfo.html#a14">00102</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__AtomInfo.html#a14">rgb</a>(<font class="keywordtype">int</font> Z, <font class="keywordtype">int</font> color)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> rgb_[Z][color]; }
00103 <font class="keywordtype">double</font> red(<font class="keywordtype">int</font> Z)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> rgb_[Z][0]; }
00104 <font class="keywordtype">double</font> green(<font class="keywordtype">int</font> Z)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> rgb_[Z][1]; }
00105 <font class="keywordtype">double</font> blue(<font class="keywordtype">int</font> Z)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> rgb_[Z][2]; }
00106
<a name="l00108"></a><a class="code" href="class_sc__AtomInfo.html#a18">00108</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__AtomInfo.html#a18">mass</a>(<font class="keywordtype">int</font> Z)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> mass_[Z]; }
00109
<a name="l00111"></a><a class="code" href="class_sc__AtomInfo.html#d0">00111</a> <font class="keyword">static</font> <font class="keyword">const</font> <font class="keywordtype">char</font> *<a class="code" href="class_sc__AtomInfo.html#d0">name</a>(<font class="keywordtype">int</font> Z)<font class="keyword"> </font>{ <font class="keywordflow">return</font> names_[Z].name; }
<a name="l00113"></a><a class="code" href="class_sc__AtomInfo.html#d1">00113</a> <font class="keyword">static</font> <font class="keyword">const</font> <font class="keywordtype">char</font> *<a class="code" href="class_sc__AtomInfo.html#d1">symbol</a>(<font class="keywordtype">int</font> Z)<font class="keyword"> </font>{ <font class="keywordflow">return</font> names_[Z].symbol; }
00114
00116 <font class="keyword">static</font> <font class="keywordtype">int</font> <a class="code" href="class_sc__AtomInfo.html#d2">string_to_Z</a>(<font class="keyword">const</font> <font class="keywordtype">char</font> *, <font class="keywordtype">int</font> allow_exceptions = 1);
00117 };
00118
00119 }
00120
00121 <font class="preprocessor">#endif</font>
00122 <font class="preprocessor"></font>
00123 <font class="comment">// Local Variables:</font>
00124 <font class="comment">// mode: c++</font>
00125 <font class="comment">// c-file-style: "CLJ"</font>
00126 <font class="comment">// End:</font>
</div></pre><hr>
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