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<hr><h1>sc::RedundMolecularCoor Class Reference</h1>The <a class="el" href="class_sc__RedundMolecularCoor.html">RedundMolecularCoor</a> class provides a redundant set of simple internal coordinates.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="coor_h-source.html">coor.h</a>></code>
<p>
Inheritance diagram for sc::RedundMolecularCoor<p><center><img src="class_sc__RedundMolecularCoor_inherit_graph.gif" border="0" usemap="#sc::RedundMolecularCoor_inherit_map" alt="Inheritance graph"></center>
<map name="sc::RedundMolecularCoor_inherit_map">
<area href="class_sc__IntMolecularCoor.html" shape="rect" coords="27,347,155,366">
<area href="class_sc__MolecularCoor.html" shape="rect" coords="35,280,147,299">
<area href="class_sc__SavableState.html" shape="rect" coords="41,214,142,232">
<area href="class_sc__DescribedClass.html" shape="rect" coords="34,147,149,166">
<area href="class_sc__RefCount.html" shape="rect" coords="50,80,133,99">
<area href="class_sc__Identity.html" shape="rect" coords="55,14,127,32">
</map>
<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::RedundMolecularCoor:<p><center><img src="class_sc__RedundMolecularCoor_coll_graph.gif" border="0" usemap="#sc::RedundMolecularCoor_coll_map" alt="Collaboration graph"></center>
<map name="sc::RedundMolecularCoor_coll_map">
<area href="class_sc__IntMolecularCoor.html" shape="rect" coords="499,499,627,518">
<area href="class_sc__MolecularCoor.html" shape="rect" coords="226,330,338,349">
<area href="class_sc__SavableState.html" shape="rect" coords="21,238,122,257">
<area href="class_sc__DescribedClass.html" shape="rect" coords="14,153,129,171">
<area href="class_sc__RefCount.html" shape="rect" coords="30,83,113,102">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__RedundMolecularCoor-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::RedundMolecularCoor::RedundMolecularCoor"></a>
</td><td valign=bottom><b>RedundMolecularCoor</b> (<a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Molecule.html">Molecule</a> > &mol)</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::RedundMolecularCoor::RedundMolecularCoor"></a>
</td><td valign=bottom><b>RedundMolecularCoor</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::RedundMolecularCoor::RedundMolecularCoor"></a>
</td><td valign=bottom><a class="el" href="class_sc__RedundMolecularCoor.html#a2">RedundMolecularCoor</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > &)</td></tr>
<tr><td> </td><td><font size=-1><em>The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::RedundMolecularCoor::~RedundMolecularCoor"></a>
virtual </td><td valign=bottom><b>~RedundMolecularCoor</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__RedundMolecularCoor.html#a4">save_data_state</a> (<a class="el" href="class_sc__StateOut.html">StateOut</a> &)</td></tr>
<tr><td> </td><td><font size=-1><em>Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them.</em> <a href="#a4">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::RedundMolecularCoor::form_coordinates"></a>
void </td><td valign=bottom><a class="el" href="class_sc__RedundMolecularCoor.html#a5">form_coordinates</a> (int keep_variable=0)</td></tr>
<tr><td> </td><td><font size=-1><em>Actually form the variable and constant internal coordinates from the simple internal coordinates.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::RedundMolecularCoor::guess_hessian"></a>
void </td><td valign=bottom><a class="el" href="class_sc__RedundMolecularCoor.html#a6">guess_hessian</a> (<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &hessian)</td></tr>
<tr><td> </td><td><font size=-1><em>Form the approximate hessian.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::RedundMolecularCoor::inverse_hessian"></a>
<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> </td><td valign=bottom><a class="el" href="class_sc__RedundMolecularCoor.html#a7">inverse_hessian</a> (<a class="el" href="class_sc__RefSymmSCMatrix.html">RefSymmSCMatrix</a> &)</td></tr>
<tr><td> </td><td><font size=-1><em>Invert the hessian.</em></font><br><br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__RedundMolecularCoor.html">RedundMolecularCoor</a> class provides a redundant set of simple internal coordinates.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a4" doxytag="sc::RedundMolecularCoor::save_data_state"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
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<td nowrap valign="top"><b>
void sc::RedundMolecularCoor::save_data_state (
</b></td>
<td valign="bottom"><b>
<a class="el" href="class_sc__StateOut.html">StateOut</a> & <em>s</em> )<code> [virtual]</code>
</b></td>
</tr>
</table>
</td>
</tr>
</table>
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<tr>
<td>
</td>
<td>
<p>
Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them.
<p>
This must be implemented by the derived class if the class has data.
<p>
Reimplemented from <a class="el" href="class_sc__IntMolecularCoor.html#a4">sc::IntMolecularCoor</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="coor_h-source.html">coor.h</a></ul>
<hr>
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