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<h1>psiexenv.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001
<a name="l00002"></a>00002 <span class="preprocessor">#ifdef __GNUC__</span>
<a name="l00003"></a>00003 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00004"></a>00004 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00005"></a>00005 <span class="preprocessor"></span>
<a name="l00006"></a>00006 <span class="preprocessor">#ifndef _chemistry_qc_psi_exenv_h</span>
<a name="l00007"></a>00007 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_psi_exenv_h</span>
<a name="l00008"></a>00008 <span class="preprocessor"></span>
<a name="l00009"></a>00009 <span class="keyword">using namespace </span>std;
<a name="l00010"></a>00010
<a name="l00011"></a>00011 <span class="preprocessor">#include <string></span>
<a name="l00012"></a>00012 <span class="preprocessor">#include <chemistry/qc/psi/psiinput.h></span>
<a name="l00013"></a>00013 <span class="preprocessor">#include <chemistry/qc/psi/psifile11.h></span>
<a name="l00014"></a>00014
<a name="l00015"></a>00015 <span class="keyword">namespace </span>sc {
<a name="l00016"></a>00016
<a name="l00018"></a>00018
<a name="l00019"></a><a class="code" href="classsc_1_1PsiExEnv.html">00019</a> <span class="keyword">class </span><a class="code" href="classsc_1_1PsiExEnv.html" title="PsiExEnv specifies a Psi calculation.">PsiExEnv</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1DescribedClass.html" title="Classes which need runtime information about themselves and their relationship to...">DescribedClass</a> {
<a name="l00020"></a>00020
<a name="l00021"></a>00021 <span class="comment">// Static Psi info</span>
<a name="l00022"></a>00022 <span class="keyword">static</span> <span class="keywordtype">string</span> inputname_;
<a name="l00023"></a>00023 <span class="keyword">static</span> <span class="keywordtype">string</span> file11name_;
<a name="l00024"></a>00024 <span class="keyword">static</span> <span class="keywordtype">int</span> ckptfile_;
<a name="l00025"></a>00025
<a name="l00026"></a>00026 <span class="comment">// Defaults</span>
<a name="l00027"></a>00027 <span class="keyword">static</span> <span class="keywordtype">string</span> defaultpsiprefix_;
<a name="l00028"></a>00028 <span class="keyword">static</span> <span class="keywordtype">string</span> defaultcwd_;
<a name="l00029"></a>00029 <span class="keyword">static</span> <span class="keywordtype">string</span> defaultfileprefix_;
<a name="l00030"></a>00030 <span class="keyword">static</span> <span class="keywordtype">string</span> defaultstdout_;
<a name="l00031"></a>00031 <span class="keyword">static</span> <span class="keywordtype">string</span> defaultstderr_;
<a name="l00032"></a>00032
<a name="l00033"></a>00033 <span class="comment">// Calculation-specific info</span>
<a name="l00034"></a>00034 <span class="keywordtype">string</span> psiprefix_;
<a name="l00035"></a>00035 <span class="keywordtype">string</span> cwd_; <span class="comment">// working directory where all files will be placed</span>
<a name="l00036"></a>00036 <span class="keywordtype">string</span> fileprefix_;
<a name="l00037"></a>00037 <span class="keywordtype">string</span> stdout_; <span class="comment">// Standard output of psi modules</span>
<a name="l00038"></a>00038 <span class="keywordtype">string</span> stderr_; <span class="comment">// Standard error of psi modules</span>
<a name="l00039"></a>00039 <span class="keywordtype">int</span> nscratch_;
<a name="l00040"></a>00040 <span class="keywordtype">string</span> *scratch_;
<a name="l00041"></a>00041 <a class="code" href="classsc_1_1Ref.html">Ref<PsiInput></a> psiinput_;
<a name="l00042"></a>00042 <a class="code" href="classsc_1_1Ref.html">Ref<PsiFile11></a> psifile11_;
<a name="l00043"></a>00043
<a name="l00044"></a>00044 <span class="comment">// Add the following to the PATH environmental variable</span>
<a name="l00045"></a>00045 <span class="keywordtype">void</span> add_to_path(<span class="keyword">const</span> <span class="keywordtype">string</span> &);
<a name="l00046"></a>00046
<a name="l00047"></a>00047 <span class="keyword">public</span>:
<a name="l00048"></a>00048 <a class="code" href="classsc_1_1PsiExEnv.html" title="PsiExEnv specifies a Psi calculation.">PsiExEnv</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00049"></a>00049 <a class="code" href="classsc_1_1PsiExEnv.html" title="PsiExEnv specifies a Psi calculation.">PsiExEnv</a>(<span class="keywordtype">char</span> *cwd, <span class="keywordtype">char</span> *fileprefix, <span class="keywordtype">int</span> nscratch, <span class="keywordtype">char</span> **scratch);
<a name="l00050"></a>00050 ~<a class="code" href="classsc_1_1PsiExEnv.html" title="PsiExEnv specifies a Psi calculation.">PsiExEnv</a>();
<a name="l00051"></a>00051
<a name="l00053"></a><a class="code" href="classsc_1_1PsiExEnv.html#9c91fe9bc639e5b1b9969f903b446522">00053</a> <a class="code" href="classsc_1_1Ref.html">Ref<PsiInput></a> <a class="code" href="classsc_1_1PsiExEnv.html#9c91fe9bc639e5b1b9969f903b446522" title="Returns the PsiInput object which PsiExEnv uses.">get_psi_input</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> psiinput_;};
<a name="l00055"></a><a class="code" href="classsc_1_1PsiExEnv.html#4e0f2e2e695e0e8e19e0b973e1159352">00055</a> <a class="code" href="classsc_1_1Ref.html">Ref<PsiFile11></a> <a class="code" href="classsc_1_1PsiExEnv.html#4e0f2e2e695e0e8e19e0b973e1159352" title="Returns the PsiFile11 object which PsiExEnv uses.">get_psi_file11</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> psifile11_;};
<a name="l00056"></a>00056
<a name="l00058"></a>00058 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1PsiExEnv.html#e63d0bb64c9f3da5476bf7271a4de9a4" title="Executes Psi input+driver.">run_psi</a>();
<a name="l00060"></a>00060 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1PsiExEnv.html#da6ae4e70a28037cc26f398e5dab4ea5" title="Executes a Psi module.">run_psi_module</a>(<span class="keywordtype">char</span> *);
<a name="l00061"></a>00061
<a name="l00063"></a><a class="code" href="classsc_1_1PsiExEnv.html#157349885291dfcc37ee29f8cb514c83">00063</a> <span class="keywordtype">string</span> <a class="code" href="classsc_1_1PsiExEnv.html#157349885291dfcc37ee29f8cb514c83" title="Returns current working directory.">get_cwd</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> cwd_;};
<a name="l00065"></a><a class="code" href="classsc_1_1PsiExEnv.html#de8df0fbca1c021d53bf42374154bad7">00065</a> <span class="keywordtype">string</span> <a class="code" href="classsc_1_1PsiExEnv.html#de8df0fbca1c021d53bf42374154bad7" title="Returns the Psi file prefix.">get_fileprefix</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> fileprefix_; };
<a name="l00067"></a><a class="code" href="classsc_1_1PsiExEnv.html#316c3f9c3d3b00efd968ea8a3366a37e">00067</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1PsiExEnv.html#316c3f9c3d3b00efd968ea8a3366a37e" title="Returns the number of scratch locations.">get_nscratch</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nscratch_; };
<a name="l00069"></a><a class="code" href="classsc_1_1PsiExEnv.html#f2b35b09d5a951b840dd3ea2d3987b8e">00069</a> <span class="keywordtype">string</span> <a class="code" href="classsc_1_1PsiExEnv.html#f2b35b09d5a951b840dd3ea2d3987b8e" title="Returns the ith scratch location.">get_scratch</a>(<span class="keywordtype">int</span> i)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> scratch_[i]; };
<a name="l00070"></a>00070
<a name="l00071"></a>00071 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1PsiExEnv.html#ebce36c18ac55c2f37f040af29c3782a" title="Print the object.">print</a>(std::ostream&o=<a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>()) <span class="keyword">const</span>;
<a name="l00072"></a>00072 };
<a name="l00073"></a>00073
<a name="l00074"></a>00074 }
<a name="l00075"></a>00075
<a name="l00076"></a>00076 <span class="preprocessor">#endif</span>
</pre></div></div>
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distrib
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Mandriva
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2010.0
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