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<h1>MPQC_GaussianBasis_Molecular_Impl.hh</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">// </span>
<a name="l00002"></a>00002 <span class="comment">// File:          MPQC_GaussianBasis_Molecular_Impl.hh</span>
<a name="l00003"></a>00003 <span class="comment">// Symbol:        MPQC.GaussianBasis_Molecular-v0.2</span>
<a name="l00004"></a>00004 <span class="comment">// Symbol Type:   class</span>
<a name="l00005"></a>00005 <span class="comment">// Babel Version: 0.10.2</span>
<a name="l00006"></a>00006 <span class="comment">// Description:   Server-side implementation for MPQC.GaussianBasis_Molecular</span>
<a name="l00007"></a>00007 <span class="comment">// </span>
<a name="l00008"></a>00008 <span class="comment">// WARNING: Automatically generated; only changes within splicers preserved</span>
<a name="l00009"></a>00009 <span class="comment">// </span>
<a name="l00010"></a>00010 <span class="comment">// babel-version = 0.10.2</span>
<a name="l00011"></a>00011 <span class="comment">// </span>
<a name="l00012"></a>00012 
<a name="l00013"></a>00013 <span class="preprocessor">#ifndef included_MPQC_GaussianBasis_Molecular_Impl_hh</span>
<a name="l00014"></a>00014 <span class="preprocessor"></span><span class="preprocessor">#define included_MPQC_GaussianBasis_Molecular_Impl_hh</span>
<a name="l00015"></a>00015 <span class="preprocessor"></span>
<a name="l00016"></a>00016 <span class="preprocessor">#ifndef included_sidl_cxx_hh</span>
<a name="l00017"></a>00017 <span class="preprocessor"></span><span class="preprocessor">#include "sidl_cxx.hh"</span>
<a name="l00018"></a>00018 <span class="preprocessor">#endif</span>
<a name="l00019"></a>00019 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_MPQC_GaussianBasis_Molecular_IOR_h</span>
<a name="l00020"></a>00020 <span class="preprocessor"></span><span class="preprocessor">#include "MPQC_GaussianBasis_Molecular_IOR.h"</span>
<a name="l00021"></a>00021 <span class="preprocessor">#endif</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span><span class="comment">// </span>
<a name="l00023"></a>00023 <span class="comment">// Includes for all method dependencies.</span>
<a name="l00024"></a>00024 <span class="comment">// </span>
<a name="l00025"></a>00025 <span class="preprocessor">#ifndef included_Chemistry_Molecule_hh</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span><span class="preprocessor">#include "Chemistry_Molecule.hh"</span>
<a name="l00027"></a>00027 <span class="preprocessor">#endif</span>
<a name="l00028"></a>00028 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_Chemistry_QC_GaussianBasis_AngularType_hh</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#include "Chemistry_QC_GaussianBasis_AngularType.hh"</span>
<a name="l00030"></a>00030 <span class="preprocessor">#endif</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_Chemistry_QC_GaussianBasis_Atomic_hh</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#include "Chemistry_QC_GaussianBasis_Atomic.hh"</span>
<a name="l00033"></a>00033 <span class="preprocessor">#endif</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_MPQC_GaussianBasis_Molecular_hh</span>
<a name="l00035"></a>00035 <span class="preprocessor"></span><span class="preprocessor">#include "MPQC_GaussianBasis_Molecular.hh"</span>
<a name="l00036"></a>00036 <span class="preprocessor">#endif</span>
<a name="l00037"></a>00037 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_sidl_BaseInterface_hh</span>
<a name="l00038"></a>00038 <span class="preprocessor"></span><span class="preprocessor">#include "sidl_BaseInterface.hh"</span>
<a name="l00039"></a>00039 <span class="preprocessor">#endif</span>
<a name="l00040"></a>00040 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_sidl_ClassInfo_hh</span>
<a name="l00041"></a>00041 <span class="preprocessor"></span><span class="preprocessor">#include "sidl_ClassInfo.hh"</span>
<a name="l00042"></a>00042 <span class="preprocessor">#endif</span>
<a name="l00043"></a>00043 <span class="preprocessor"></span>
<a name="l00044"></a>00044 
<a name="l00045"></a>00045 <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._includes)</span>
<a name="l00046"></a>00046 <span class="preprocessor">#include &lt;chemistry/qc/basis/basis.h&gt;</span>
<a name="l00047"></a>00047 <span class="preprocessor">#include &lt;Chemistry_Chemistry_Molecule.hh&gt;</span>
<a name="l00048"></a>00048 <span class="preprocessor">#include &lt;MPQC_GaussianBasis_Atomic_Impl.hh&gt;</span>
<a name="l00049"></a>00049 <span class="keyword">using namespace </span>std;
<a name="l00050"></a>00050 <span class="keyword">using namespace </span>Chemistry::QC::GaussianBasis;
<a name="l00051"></a>00051 <span class="keyword">using namespace </span>Chemistry;
<a name="l00052"></a>00052 <span class="keyword">using namespace </span>sc;
<a name="l00053"></a>00053 <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._includes)</span>
<a name="l00054"></a>00054 
<a name="l00055"></a>00055 <span class="keyword">namespace </span>MPQC { 
<a name="l00056"></a>00056 
<a name="l00060"></a><a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html">00060</a>   <span class="keyword">class </span><a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html" title="Symbol &amp;quot;MPQC.GaussianBasis_Molecular&amp;quot; (version 0.2).">GaussianBasis_Molecular_impl</a>
<a name="l00061"></a>00061   <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._inherits)</span>
<a name="l00062"></a>00062 
<a name="l00073"></a>00073   <span class="comment">// Put additional inheritance here...</span>
<a name="l00074"></a>00074   <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._inherits)</span>
<a name="l00075"></a>00075   {
<a name="l00076"></a>00076 
<a name="l00077"></a>00077   <span class="keyword">private</span>:
<a name="l00078"></a>00078     <span class="comment">// Pointer back to IOR.</span>
<a name="l00079"></a>00079     <span class="comment">// Use this to dispatch back through IOR vtable.</span>
<a name="l00080"></a>00080     GaussianBasis_Molecular <span class="keyword">self</span>;
<a name="l00081"></a>00081 
<a name="l00082"></a>00082     <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._implementation)</span>
<a name="l00083"></a>00083     <a class="code" href="classsc_1_1GaussianBasisSet.html" title="The GaussianBasisSet class is used describe a basis set composed of atomic gaussian...">GaussianBasisSet</a> *gbs_ptr_;
<a name="l00084"></a>00084     <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a> sc_gbs_;
<a name="l00085"></a>00085     <span class="keywordtype">string</span> label_;
<a name="l00086"></a>00086     AngularType angular_type_;
<a name="l00087"></a>00087     Chemistry_Molecule molecule_;
<a name="l00088"></a>00088     MPQC::GaussianBasis_Atomic *atomic_array_;
<a name="l00089"></a>00089     <span class="keywordtype">int</span> natom_;
<a name="l00090"></a>00090     <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._implementation)</span>
<a name="l00091"></a>00091 
<a name="l00092"></a>00092   <span class="keyword">private</span>:
<a name="l00093"></a>00093     <span class="comment">// private default constructor (required)</span>
<a name="l00094"></a>00094     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html" title="Symbol &amp;quot;MPQC.GaussianBasis_Molecular&amp;quot; (version 0.2).">GaussianBasis_Molecular_impl</a>() 
<a name="l00095"></a>00095     {} 
<a name="l00096"></a>00096 
<a name="l00097"></a>00097   <span class="keyword">public</span>:
<a name="l00098"></a>00098     <span class="comment">// sidl constructor (required)</span>
<a name="l00099"></a>00099     <span class="comment">// Note: alternate Skel constructor doesn't call addref()</span>
<a name="l00100"></a>00100     <span class="comment">// (fixes bug #275)</span>
<a name="l00101"></a>00101     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html" title="Symbol &amp;quot;MPQC.GaussianBasis_Molecular&amp;quot; (version 0.2).">GaussianBasis_Molecular_impl</a>( <span class="keyword">struct</span> MPQC_GaussianBasis_Molecular__object * 
<a name="l00102"></a>00102       s ) : <span class="keyword">self</span>(s,<span class="keyword">true</span>) { _ctor(); }
<a name="l00103"></a>00103 
<a name="l00104"></a>00104     <span class="comment">// user defined construction</span>
<a name="l00105"></a>00105     <span class="keywordtype">void</span> _ctor();
<a name="l00106"></a>00106 
<a name="l00107"></a>00107     <span class="comment">// virtual destructor (required)</span>
<a name="l00108"></a>00108     <span class="keyword">virtual</span> ~<a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html" title="Symbol &amp;quot;MPQC.GaussianBasis_Molecular&amp;quot; (version 0.2).">GaussianBasis_Molecular_impl</a>() { _dtor(); }
<a name="l00109"></a>00109 
<a name="l00110"></a>00110     <span class="comment">// user defined destruction</span>
<a name="l00111"></a>00111     <span class="keywordtype">void</span> _dtor();
<a name="l00112"></a>00112 
<a name="l00113"></a>00113     <span class="comment">// static class initializer</span>
<a name="l00114"></a>00114     <span class="keyword">static</span> <span class="keywordtype">void</span> _load();
<a name="l00115"></a>00115 
<a name="l00116"></a>00116   <span class="keyword">public</span>:
<a name="l00117"></a>00117 
<a name="l00121"></a>00121     <span class="keywordtype">void</span>
<a name="l00122"></a>00122     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#670233d9da6809bc2b4aebc921928419" title="user defined non-static method.">initialize</a> (
<a name="l00123"></a>00123       <span class="comment">/* in */</span> <span class="keywordtype">void</span>* scbasis,
<a name="l00124"></a>00124       <span class="comment">/* in */</span> const ::std::string&amp; label
<a name="l00125"></a>00125     )
<a name="l00126"></a>00126     <span class="keywordflow">throw</span> () 
<a name="l00127"></a>00127     ;
<a name="l00128"></a>00128 
<a name="l00132"></a>00132     <span class="keywordtype">void</span>*
<a name="l00133"></a>00133     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#83de73cbfd37e8064acbdd8496964836" title="user defined non-static method.">sc_gbs_pointer</a>() <span class="keywordflow">throw</span> () 
<a name="l00134"></a>00134     ;
<a name="l00135"></a>00135 
<a name="l00140"></a>00140     ::std::string
<a name="l00141"></a>00141     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#9d5e3898a9fef62144c0cdcaa541cba6" title="Get the user specified name.">get_label</a>() <span class="keywordflow">throw</span> () 
<a name="l00142"></a>00142     ;
<a name="l00143"></a>00143 
<a name="l00148"></a>00148     int64_t
<a name="l00149"></a>00149     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#e29b7e72f267ba1c1d8bb316300d6340" title="Get the number of basis functions.">get_n_basis</a>() <span class="keywordflow">throw</span> () 
<a name="l00150"></a>00150     ;
<a name="l00151"></a>00151 
<a name="l00156"></a>00156     int64_t
<a name="l00157"></a>00157     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#5cbaf1cbfc58d3f3798339976abc3a5e" title="Get the number of shells.">get_n_shell</a>() <span class="keywordflow">throw</span> () 
<a name="l00158"></a>00158     ;
<a name="l00159"></a>00159 
<a name="l00164"></a>00164     int64_t
<a name="l00165"></a>00165     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#8157d64d1ac81d20387a08dfd3ba967b" title="Get the max angular momentum for any contraction in the basis set.">get_max_angular_momentum</a>() <span class="keywordflow">throw</span> () 
<a name="l00166"></a>00166     ;
<a name="l00167"></a>00167 
<a name="l00172"></a>00172     ::Chemistry::QC::GaussianBasis::AngularType
<a name="l00173"></a>00173     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#52755af9c4c3f20994830a23f3581359" title="Get the angular type.">get_angular_type</a>() <span class="keywordflow">throw</span> () 
<a name="l00174"></a>00174     ;
<a name="l00175"></a>00175 
<a name="l00181"></a>00181     ::Chemistry::QC::GaussianBasis::Atomic
<a name="l00182"></a>00182     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#6f66aeb1691741ab73b23946313ba27b" title="Get an atomic basis set.">get_atomic</a> (
<a name="l00183"></a>00183       <span class="comment">/* in */</span> int64_t atomnum
<a name="l00184"></a>00184     )
<a name="l00185"></a>00185     <span class="keywordflow">throw</span> () 
<a name="l00186"></a>00186     ;
<a name="l00187"></a>00187 
<a name="l00188"></a>00188 
<a name="l00193"></a>00193     ::Chemistry::Molecule
<a name="l00194"></a>00194     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#4cc8600060ab89f0c53147b57decbf60" title="Get the molecule.">get_molecule</a>() <span class="keywordflow">throw</span> () 
<a name="l00195"></a>00195     ;
<a name="l00196"></a>00196 
<a name="l00200"></a>00200     <span class="keywordtype">void</span>
<a name="l00201"></a>00201     <a class="code" href="classMPQC_1_1GaussianBasis__Molecular__impl.html#e16b0b3d87a64dacd173c95faed59ebc" title="Print the molecular basis data.">print_molecular</a>() <span class="keywordflow">throw</span> () 
<a name="l00202"></a>00202     ;
<a name="l00203"></a>00203   };  <span class="comment">// end class GaussianBasis_Molecular_impl</span>
<a name="l00204"></a>00204 
<a name="l00205"></a>00205 } <span class="comment">// end namespace MPQC</span>
<a name="l00206"></a>00206 
<a name="l00207"></a>00207 <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.GaussianBasis_Molecular._misc)</span>
<a name="l00208"></a>00208 <span class="comment">// Put miscellaneous things here...</span>
<a name="l00209"></a>00209 <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.GaussianBasis_Molecular._misc)</span>
<a name="l00210"></a>00210 
<a name="l00211"></a>00211 <span class="preprocessor">#endif</span>
</pre></div></div>
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