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<hr><h1>psifile11.h</h1><div class="fragment"><pre>00001 <font class="preprocessor">#ifdef __GNUG__</font>
00002 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00003 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00004 <font class="preprocessor"></font>
00005 <font class="preprocessor">#ifndef _chemistry_qc_psi_file11_h</font>
00006 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_psi_file11_h</font>
00007 <font class="preprocessor"></font>
00008 <font class="keyword">using</font> <font class="keyword">namespace </font>std;
00009 
00010 <font class="preprocessor">#include &lt;fstream&gt;</font>
00011 <font class="preprocessor">#include &lt;string&gt;</font>
00012 <font class="preprocessor">#include&lt;util/ref/ref.h&gt;</font>
00013 <font class="preprocessor">#include&lt;chemistry/molecule/molecule.h&gt;</font>
00014 <font class="preprocessor">#include&lt;chemistry/qc/basis/basis.h&gt;</font>
00015 
00016 <font class="keyword">namespace </font>sc {
00017 
00018 <font class="keyword">class </font>PsiExEnv;
00019 
00022 
<a name="l00023"></a><a class="code" href="class_sc__PsiFile11.html">00023</a> <font class="keyword">class </font>PsiFile11: <font class="keyword">public</font> RefCount {
00024 
00025   string filename_;
00026   std::ifstream file_;
00027 
00028   <font class="comment">// No default constructor</font>
00029   PsiFile11()<font class="keyword"> </font>{};
00030 
00031   <font class="keywordtype">void</font> skip_lines(<font class="keywordtype">int</font> n);
00032   <font class="keywordtype">void</font> skip_entry();
00033   <font class="keywordtype">void</font> rewind();
00034 
00035   <font class="keyword">public</font>:
00036     PsiFile11(<font class="keyword">const</font> string&amp; name);
00037     ~PsiFile11();
00038     
00039     <font class="keywordtype">void</font> open();
00040     <font class="keywordtype">void</font> close();
00041     <font class="keywordtype">void</font> remove();
00042     <font class="keywordtype">int</font> get_natom(<font class="keywordtype">int</font> entry);
00043     <font class="keywordtype">double</font> get_energy(<font class="keywordtype">int</font> entry);
00044     <font class="keywordtype">double</font> get_coord(<font class="keywordtype">int</font> entry, <font class="keywordtype">int</font> atom, <font class="keywordtype">int</font> xyz);
00045     <font class="keywordtype">double</font> get_grad(<font class="keywordtype">int</font> entry, <font class="keywordtype">int</font> atom, <font class="keywordtype">int</font> xyz);
00046 };
00047 
00048 }
00049 
00050 <font class="preprocessor">#endif</font>
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