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<hr><h1>psiexenv.h</h1><div class="fragment"><pre>00001
00002 <font class="preprocessor">#ifdef __GNUC__</font>
00003 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00004 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00005 <font class="preprocessor"></font>
00006 <font class="preprocessor">#ifndef _chemistry_qc_psi_exenv_h</font>
00007 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_psi_exenv_h</font>
00008 <font class="preprocessor"></font>
00009 <font class="keyword">using</font> <font class="keyword">namespace </font>std;
00010
00011 <font class="preprocessor">#include <string></font>
00012 <font class="preprocessor">#include <chemistry/qc/psi/psiinput.h></font>
00013 <font class="preprocessor">#include <chemistry/qc/psi/psifile11.h></font>
00014
00015 <font class="keyword">namespace </font>sc {
00016
00018
<a name="l00019"></a><a class="code" href="class_sc__PsiExEnv.html">00019</a> <font class="keyword">class </font>PsiExEnv: <font class="keyword">public</font> DescribedClass {
00020
00021 <font class="comment">// Static Psi info</font>
00022 <font class="keyword">static</font> string inputname_;
00023 <font class="keyword">static</font> string file11name_;
00024 <font class="keyword">static</font> <font class="keywordtype">int</font> ckptfile_;
00025
00026 <font class="comment">// Defaults</font>
00027 <font class="keyword">static</font> string defaultpsiprefix_;
00028 <font class="keyword">static</font> string defaultcwd_;
00029 <font class="keyword">static</font> string defaultfileprefix_;
00030 <font class="keyword">static</font> string defaultstdout_;
00031 <font class="keyword">static</font> string defaultstderr_;
00032
00033 <font class="comment">// Calculation-specific info</font>
00034 string psiprefix_;
00035 string cwd_; <font class="comment">// working directory where all files will be placed</font>
00036 string fileprefix_;
00037 string stdout_; <font class="comment">// Standard output of psi modules</font>
00038 string stderr_; <font class="comment">// Standard error of psi modules</font>
00039 <font class="keywordtype">int</font> nscratch_;
00040 string *scratch_;
00041 Ref<PsiInput> psiinput_;
00042 Ref<PsiFile11> psifile11_;
00043
00044 <font class="comment">// Add the following to the PATH environmental variable</font>
00045 <font class="keywordtype">void</font> add_to_path(<font class="keyword">const</font> string &);
00046
00047 <font class="keyword">public</font>:
00048 PsiExEnv(<font class="keyword">const</font> Ref<KeyVal>&);
00049 PsiExEnv(<font class="keywordtype">char</font> *cwd, <font class="keywordtype">char</font> *fileprefix, <font class="keywordtype">int</font> nscratch, <font class="keywordtype">char</font> **scratch);
00050 ~PsiExEnv();
00051
<a name="l00053"></a><a class="code" href="class_sc__PsiExEnv.html#a3">00053</a> Ref<PsiInput> <a class="code" href="class_sc__PsiExEnv.html#a3">get_psi_input</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> psiinput_;};
<a name="l00055"></a><a class="code" href="class_sc__PsiExEnv.html#a4">00055</a> Ref<PsiFile11> <a class="code" href="class_sc__PsiExEnv.html#a4">get_psi_file11</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> psifile11_;};
00056
00058 <font class="keywordtype">int</font> <a class="code" href="class_sc__PsiExEnv.html#a5">run_psi</a>();
00060 <font class="keywordtype">int</font> <a class="code" href="class_sc__PsiExEnv.html#a6">run_psi_module</a>(<font class="keywordtype">char</font> *);
00061
<a name="l00063"></a><a class="code" href="class_sc__PsiExEnv.html#a7">00063</a> string <a class="code" href="class_sc__PsiExEnv.html#a7">get_cwd</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> cwd_;};
<a name="l00065"></a><a class="code" href="class_sc__PsiExEnv.html#a8">00065</a> string <a class="code" href="class_sc__PsiExEnv.html#a8">get_fileprefix</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> fileprefix_; };
<a name="l00067"></a><a class="code" href="class_sc__PsiExEnv.html#a9">00067</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__PsiExEnv.html#a9">get_nscratch</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nscratch_; };
<a name="l00069"></a><a class="code" href="class_sc__PsiExEnv.html#a10">00069</a> string <a class="code" href="class_sc__PsiExEnv.html#a10">get_scratch</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> scratch_[i]; };
00070
00071 <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiExEnv.html#a11">print</a>(std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00072 };
00073
00074 }
00075
00076 <font class="preprocessor">#endif</font>
</font></div></pre><hr>
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