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<hr><h1>sc::IntegrationWeight Class Reference</h1>An abstract base class for computing grid weights.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="integrator_h-source.html">integrator.h</a>></code>
<p>
Inheritance diagram for sc::IntegrationWeight<p><center><img src="class_sc__IntegrationWeight_inherit_graph.gif" border="0" usemap="#sc::IntegrationWeight_inherit_map" alt="Inheritance graph"></center>
<map name="sc::IntegrationWeight_inherit_map">
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<area href="class_sc__SavableState.html" shape="rect" coords="45,213,146,232">
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<area href="class_sc__RefCount.html" shape="rect" coords="54,80,137,99">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::IntegrationWeight:<p><center><img src="class_sc__IntegrationWeight_coll_graph.gif" border="0" usemap="#sc::IntegrationWeight_coll_map" alt="Collaboration graph"></center>
<map name="sc::IntegrationWeight_coll_map">
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<area href="class_sc__DescribedClass.html" shape="rect" coords="14,153,129,171">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__IntegrationWeight-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::IntegrationWeight::IntegrationWeight"></a>
</td><td valign=bottom><b>IntegrationWeight</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::IntegrationWeight::IntegrationWeight"></a>
</td><td valign=bottom><b>IntegrationWeight</b> (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 nowrap align=right valign=top><a name="a2" doxytag="sc::IntegrationWeight::IntegrationWeight"></a>
</td><td valign=bottom><b>IntegrationWeight</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::IntegrationWeight::~IntegrationWeight"></a>
</td><td valign=bottom><b>~IntegrationWeight</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__IntegrationWeight.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::IntegrationWeight::test"></a>
void </td><td valign=bottom><b>test</b> (int icenter, SCVector3 &point)</td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::IntegrationWeight::test"></a>
void </td><td valign=bottom><b>test</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::IntegrationWeight::init"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__IntegrationWeight.html#a7">init</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Molecule.html">Molecule</a> > &, double tolerance)</td></tr>
<tr><td> </td><td><font size=-1><em>Initialize the integration weight object.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::IntegrationWeight::done"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__IntegrationWeight.html#a8">done</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Called when finished with the integration weight object.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual double </td><td valign=bottom><a class="el" href="class_sc__IntegrationWeight.html#a9">w</a> (int center, SCVector3 &point, double *grad_w=0)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Computes the weight for a given center at a given point in space.</em> <a href="#a9">More...</a><em></em></font><br><br></td></tr>
<tr><td colspan=2><br><h2>Protected Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="b0" doxytag="sc::IntegrationWeight::fd_w"></a>
void </td><td valign=bottom><b>fd_w</b> (int icenter, SCVector3 &point, double *fd_grad_w)</td></tr>
<tr><td colspan=2><br><h2>Protected Attributes</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="n0" doxytag="sc::IntegrationWeight::mol_"></a>
<a class="el" href="class_sc__Ref.html">Ref</a><<a class="el" href="class_sc__Molecule.html">Molecule</a>> </td><td valign=bottom><b>mol_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::IntegrationWeight::tol_"></a>
double </td><td valign=bottom><b>tol_</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
An abstract base class for computing grid weights.
<p>
<hr><h2>Member Function Documentation</h2>
<a name="a4" doxytag="sc::IntegrationWeight::save_data_state"></a><p>
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void sc::IntegrationWeight::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>
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</td>
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<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__SavableState.html#a5">sc::SavableState</a>.
<p>
Reimplemented in <a class="el" href="class_sc__BeckeIntegrationWeight.html#a4">sc::BeckeIntegrationWeight</a>. </td>
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</table>
<a name="a9" doxytag="sc::IntegrationWeight::w"></a><p>
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double sc::IntegrationWeight::w (
</b></td>
<td valign="bottom"><b>
int <em>center</em>,
</b></td>
</tr>
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<td></td>
<td><b>
SCVector3 & <em>point</em>,
</b></td>
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<td></td>
<td><b>
double * <em>grad_w</em> = 0 )<code> [pure virtual]</code>
</b></td>
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<p>
Computes the weight for a given center at a given point in space.
<p>
Derivatives of the weigth with respect to nuclear coordinates are optionally returned in grad_w. This must be called after init, but before done. It must also be thread-safe.
<p>
Reimplemented in <a class="el" href="class_sc__BeckeIntegrationWeight.html#a7">sc::BeckeIntegrationWeight</a>. </td>
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</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="integrator_h-source.html">integrator.h</a></ul>
<hr>
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