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<h1>psifile11.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="preprocessor">#ifdef __GNUG__</span>
<a name="l00002"></a>00002 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00003"></a>00003 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00004"></a>00004 <span class="preprocessor"></span>
<a name="l00005"></a>00005 <span class="preprocessor">#ifndef _chemistry_qc_psi_file11_h</span>
<a name="l00006"></a>00006 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_psi_file11_h</span>
<a name="l00007"></a>00007 <span class="preprocessor"></span>
<a name="l00008"></a>00008 <span class="keyword">using namespace </span>std;
<a name="l00009"></a>00009
<a name="l00010"></a>00010 <span class="preprocessor">#include <fstream></span>
<a name="l00011"></a>00011 <span class="preprocessor">#include <string></span>
<a name="l00012"></a>00012 <span class="preprocessor">#include<util/ref/ref.h></span>
<a name="l00013"></a>00013 <span class="preprocessor">#include<chemistry/molecule/molecule.h></span>
<a name="l00014"></a>00014 <span class="preprocessor">#include<chemistry/qc/basis/basis.h></span>
<a name="l00015"></a>00015
<a name="l00016"></a>00016 <span class="keyword">namespace </span>sc {
<a name="l00017"></a>00017
<a name="l00018"></a>00018 <span class="keyword">class </span>PsiExEnv;
<a name="l00019"></a>00019
<a name="l00022"></a>00022
<a name="l00023"></a><a class="code" href="classsc_1_1PsiFile11.html">00023</a> <span class="keyword">class </span><a class="code" href="classsc_1_1PsiFile11.html" title="PsiFile11 is a Psi gradient file.">PsiFile11</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1RefCount.html" title="The base class for all reference counted objects.">RefCount</a> {
<a name="l00024"></a>00024
<a name="l00025"></a>00025 <span class="keywordtype">string</span> filename_;
<a name="l00026"></a>00026 std::fstream file_;
<a name="l00027"></a>00027
<a name="l00028"></a>00028 <span class="comment">// No default constructor</span>
<a name="l00029"></a>00029 <a class="code" href="classsc_1_1PsiFile11.html" title="PsiFile11 is a Psi gradient file.">PsiFile11</a>() {};
<a name="l00030"></a>00030
<a name="l00031"></a>00031 <span class="keywordtype">void</span> skip_lines(<span class="keywordtype">int</span> n);
<a name="l00032"></a>00032 <span class="keywordtype">void</span> skip_entry();
<a name="l00033"></a>00033 <span class="keywordtype">void</span> rewind();
<a name="l00034"></a>00034
<a name="l00035"></a>00035 <span class="keyword">public</span>:
<a name="l00036"></a>00036 <a class="code" href="classsc_1_1PsiFile11.html" title="PsiFile11 is a Psi gradient file.">PsiFile11</a>(<span class="keyword">const</span> <span class="keywordtype">string</span>& name);
<a name="l00037"></a>00037 ~<a class="code" href="classsc_1_1PsiFile11.html" title="PsiFile11 is a Psi gradient file.">PsiFile11</a>();
<a name="l00038"></a>00038
<a name="l00039"></a>00039 <span class="keywordtype">void</span> open();
<a name="l00040"></a>00040 <span class="keywordtype">void</span> close();
<a name="l00041"></a>00041 <span class="keywordtype">void</span> <span class="keyword">remove</span>();
<a name="l00042"></a>00042 <span class="keywordtype">int</span> get_natom(<span class="keywordtype">int</span> entry);
<a name="l00043"></a>00043 <span class="keywordtype">double</span> get_energy(<span class="keywordtype">int</span> entry);
<a name="l00044"></a>00044 <span class="keywordtype">double</span> get_coord(<span class="keywordtype">int</span> entry, <span class="keywordtype">int</span> atom, <span class="keywordtype">int</span> xyz);
<a name="l00045"></a>00045 <span class="keywordtype">double</span> get_grad(<span class="keywordtype">int</span> entry, <span class="keywordtype">int</span> atom, <span class="keywordtype">int</span> xyz);
<a name="l00046"></a>00046 };
<a name="l00047"></a>00047
<a name="l00048"></a>00048 }
<a name="l00049"></a>00049
<a name="l00050"></a>00050 <span class="preprocessor">#endif</span>
</pre></div></div>
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distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
1279
