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<h1>extent.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">//</span>
<a name="l00002"></a>00002 <span class="comment">// extent.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004
<a name="l00005"></a>00005 <span class="preprocessor">#ifndef _chemistry_qc_basis_extent_h</span>
<a name="l00006"></a>00006 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_basis_extent_h</span>
<a name="l00007"></a>00007 <span class="preprocessor"></span>
<a name="l00008"></a>00008 <span class="preprocessor">#ifdef __GNUC__</span>
<a name="l00009"></a>00009 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00010"></a>00010 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00011"></a>00011 <span class="preprocessor"></span>
<a name="l00012"></a>00012 <span class="preprocessor">#include <vector></span>
<a name="l00013"></a>00013
<a name="l00014"></a>00014 <span class="preprocessor">#include <float.h></span>
<a name="l00015"></a>00015 <span class="preprocessor">#include <chemistry/qc/basis/basis.h></span>
<a name="l00016"></a>00016
<a name="l00017"></a>00017 <span class="keyword">namespace </span>sc {
<a name="l00018"></a>00018
<a name="l00019"></a>00019 <span class="keyword">struct </span>ExtentData {
<a name="l00020"></a>00020 <span class="keywordtype">int</span> shell;
<a name="l00021"></a>00021 <span class="keywordtype">double</span> bound;
<a name="l00022"></a>00022 ExtentData() {}
<a name="l00023"></a>00023 ExtentData(<span class="keywordtype">int</span> s, <span class="keywordtype">double</span> b): shell(s), bound(b) {}
<a name="l00024"></a>00024 };
<a name="l00025"></a>00025
<a name="l00026"></a>00026 <span class="keyword">class </span>ShellExtent: <span class="keyword">public</span> RefCount {
<a name="l00027"></a>00027 <span class="keywordtype">double</span> lower_[3];
<a name="l00028"></a>00028 <span class="keywordtype">double</span> resolution_;
<a name="l00029"></a>00029 <span class="keywordtype">int</span> n_[3];
<a name="l00030"></a>00030 std::vector<ExtentData> *contributing_shells_;
<a name="l00031"></a>00031 std::vector<ExtentData> null_;
<a name="l00032"></a>00032
<a name="l00033"></a>00033 std::vector<ExtentData> &data(<span class="keywordtype">int</span> *b);
<a name="l00034"></a>00034 <span class="keywordtype">double</span> distance(<span class="keywordtype">double</span> loc, <span class="keywordtype">int</span> axis, <span class="keywordtype">int</span> origin, <span class="keywordtype">int</span> point);
<a name="l00035"></a>00035 std::vector<ExtentData> &data(<span class="keywordtype">int</span> x, <span class="keywordtype">int</span> y, <span class="keywordtype">int</span> z);
<a name="l00036"></a>00036 <span class="keyword">public</span>:
<a name="l00037"></a>00037 ShellExtent();
<a name="l00038"></a>00038 ~ShellExtent();
<a name="l00039"></a>00039 <span class="keywordtype">void</span> init(<span class="keyword">const</span> Ref<GaussianBasisSet>&,
<a name="l00040"></a>00040 <span class="keywordtype">double</span> resolution = 1.0, <span class="keywordtype">double</span> tolerance = DBL_EPSILON);
<a name="l00043"></a>00043 <span class="keyword">const</span> std::vector<ExtentData> &contributing_shells(<span class="keywordtype">int</span> x, <span class="keywordtype">int</span> y, <span class="keywordtype">int</span> z)
<a name="l00044"></a>00044 { <span class="keywordflow">return</span> data(x,y,z); }
<a name="l00045"></a>00045 <span class="keyword">const</span> std::vector<ExtentData> &contributing_shells(<span class="keywordtype">double</span> x, <span class="keywordtype">double</span> y, <span class="keywordtype">double</span> z);
<a name="l00046"></a>00046 <span class="keywordtype">void</span> print(std::ostream &o = <a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>());
<a name="l00047"></a>00047 <span class="keyword">const</span> <span class="keywordtype">int</span> *n()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> n_; }
<a name="l00048"></a>00048 <span class="keywordtype">int</span> n(<span class="keywordtype">int</span> ixyz)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> n_[ixyz]; }
<a name="l00049"></a>00049 <span class="keywordtype">double</span> lower(<span class="keywordtype">int</span> ixyz)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> lower_[ixyz]; }
<a name="l00050"></a>00050 <span class="keywordtype">double</span> upper(<span class="keywordtype">int</span> ixyz)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> resolution_*n_[ixyz] + lower_[ixyz]; }
<a name="l00051"></a>00051 <span class="keywordtype">double</span> resolution()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> resolution_; }
<a name="l00052"></a>00052 };
<a name="l00053"></a>00053
<a name="l00054"></a>00054 }
<a name="l00055"></a>00055
<a name="l00056"></a>00056 <span class="preprocessor">#endif</span>
<a name="l00057"></a>00057 <span class="preprocessor"></span>
<a name="l00058"></a>00058 <span class="comment">// Local Variables:</span>
<a name="l00059"></a>00059 <span class="comment">// mode: c++</span>
<a name="l00060"></a>00060 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00061"></a>00061 <span class="comment">// End:</span>
</pre></div></div>
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distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
1056
