<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN"> <html><head><meta name="robots" content="noindex"> <meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1"> <title>sc::PsiFile11 class Reference</title> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body bgcolor="#ffffff"> <!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:17:24 2002 --> <center> <a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center> <hr><h1>sc::PsiFile11 Class Reference</h1><a class="el" href="class_sc__PsiFile11.html">PsiFile11</a> is a Psi gradient file. <a href="#_details">More...</a> <p> <code>#include <<a class="el" href="psifile11_h-source.html">psifile11.h</a>></code> <p> Inheritance diagram for sc::PsiFile11<p><center><img src="class_sc__PsiFile11_inherit_graph.gif" border="0" usemap="#sc::PsiFile11_inherit_map" alt="Inheritance graph"></center> <map name="sc::PsiFile11_inherit_map"> <area href="class_sc__RefCount.html" shape="rect" coords="14,80,97,99"> <area href="class_sc__Identity.html" shape="rect" coords="19,13,91,32"> </map> <center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::PsiFile11:<p><center><img src="class_sc__PsiFile11_coll_graph.gif" border="0" usemap="#sc::PsiFile11_coll_map" alt="Collaboration graph"></center> <map name="sc::PsiFile11_coll_map"> <area href="class_sc__RefCount.html" shape="rect" coords="14,80,97,99"> <area href="class_sc__Identity.html" shape="rect" coords="19,13,91,32"> </map> <center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__PsiFile11-members.html">List of all members.</a><table border=0 cellpadding=0 cellspacing=0> <tr><td colspan=2><br><h2>Public Methods</h2></td></tr> <tr><td nowrap align=right valign=top><a name="a0" doxytag="sc::PsiFile11::PsiFile11"></a> </td><td valign=bottom><b>PsiFile11</b> (const string &name)</td></tr> <tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::PsiFile11::~PsiFile11"></a> </td><td valign=bottom><b>~PsiFile11</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::PsiFile11::open"></a> void </td><td valign=bottom><b>open</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::PsiFile11::close"></a> void </td><td valign=bottom><b>close</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::PsiFile11::remove"></a> void </td><td valign=bottom><b>remove</b> ()</td></tr> <tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::PsiFile11::get_natom"></a> int </td><td valign=bottom><b>get_natom</b> (int entry)</td></tr> <tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::PsiFile11::get_energy"></a> double </td><td valign=bottom><b>get_energy</b> (int entry)</td></tr> <tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::PsiFile11::get_coord"></a> double </td><td valign=bottom><b>get_coord</b> (int entry, int atom, int xyz)</td></tr> <tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::PsiFile11::get_grad"></a> double </td><td valign=bottom><b>get_grad</b> (int entry, int atom, int xyz)</td></tr> </table> <hr><a name="_details"></a><h2>Detailed Description</h2> <a class="el" href="class_sc__PsiFile11.html">PsiFile11</a> is a Psi gradient file. <p> <hr>The documentation for this class was generated from the following file:<ul> <li><a class="el" href="psifile11_h-source.html">psifile11.h</a></ul> <hr> <address> <small> Generated at Mon Oct 14 14:17:25 2002 for <a href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a> 2.1.2 using the documentation package <a href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a> 1.2.5. </small> </address> </body> </html>
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