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<div class="navpath"><b>MPQC</b>::<a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html">ChemistryOpt_CoordinateModel_impl</a>
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<h1>MPQC::ChemistryOpt_CoordinateModel_impl Class Reference</h1><!-- doxytag: class="MPQC::ChemistryOpt_CoordinateModel_impl" -->Symbol "MPQC.ChemistryOpt_CoordinateModel" (version 0.2).
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="MPQC__ChemistryOpt__CoordinateModel__Impl_8hh_source.html">MPQC_ChemistryOpt_CoordinateModel_Impl.hh</a>></code>
<p>
<p>
<a href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl-members.html">List of all members.</a><table border="0" cellpadding="0" cellspacing="0">
<tr><td></td></tr>
<tr><td colspan="2"><br><h2>Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="fb6150e4b62a9ed1247af0b7ff4a7d8b"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::ChemistryOpt_CoordinateModel_impl" ref="fb6150e4b62a9ed1247af0b7ff4a7d8b" args="(struct MPQC_ChemistryOpt_CoordinateModel__object *s)" -->
</td><td class="memItemRight" valign="bottom"><b>ChemistryOpt_CoordinateModel_impl</b> (struct MPQC_ChemistryOpt_CoordinateModel__object *s)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="26e40e3f29ee7e3cd8b44b913c8e3849"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::_ctor" ref="26e40e3f29ee7e3cd8b44b913c8e3849" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>_ctor</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="d96bc0970452932720677ad50f0d56d7"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::_dtor" ref="d96bc0970452932720677ad50f0d56d7" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>_dtor</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int32_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#d17ddc7a68c6d1c13b8948af009fa4bb">initialize</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Registers and gets ports, and requests Model object(s) from the ModelFactory component(s). <a href="#d17ddc7a68c6d1c13b8948af009fa4bb"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int32_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#262f5ba29c8012219898a6aba5eb7c6f">finalize</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Releases and unregisters ports. <a href="#262f5ba29c8012219898a6aba5eb7c6f"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#32649d462c04617f3b028644784b7b09">set_model</a> (::Chemistry::QC::Model model) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Sets the contained chemistry Model object (currently unused as the chemistry Model object is normally obtained from a ModelFactory during initialization). <a href="#32649d462c04617f3b028644784b7b09"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::Chemistry::QC::Model </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#a7f2d923b38117b0761d7612e9a31be2">get_model</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the contained chemistry Model object. <a href="#a7f2d923b38117b0761d7612e9a31be2"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int32_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#11c7c4dab385150db93f9395d5058c8f">get_n_coor</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the number of coordinates. <a href="#11c7c4dab385150db93f9395d5058c8f"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::sidl::array< double > </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#e3f223d38b3cc7a74d5839dd55a31fc7">get_coor</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the array of (cartesian or internal) coordinates which are being optimized. <a href="#e3f223d38b3cc7a74d5839dd55a31fc7"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#f1f33219962c5ffe42b87025cf30a3e5">get_energy</a> (::sidl::array< double > x) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the energy of the currently contained model with the values of the optimization coordinates given in x. <a href="#f1f33219962c5ffe42b87025cf30a3e5"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::sidl::array< double > </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#2f7eea63e3287a08a3e62ab451873ce1">get_gradient</a> (::sidl::array< double > x) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the energy gradient of the currently contained model with the values of the optimization coordinates given in x. <a href="#2f7eea63e3287a08a3e62ab451873ce1"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">::sidl::array< double > </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#c3b0d8ee188409f5d62090d873d12b3e">get_hessian</a> (::sidl::array< double > x) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the energy Hessian of the currently contained model with the values of the optimization coordinates given in x. <a href="#c3b0d8ee188409f5d62090d873d12b3e"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#0e4c20a0e26950d5089548e8af83fbb6">get_energy_and_gradient</a> (::sidl::array< double > x, double &f,::sidl::array< double > g) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Sets f and g to the energy and energy gradient, respectively, of the chemistry model at x. <a href="#0e4c20a0e26950d5089548e8af83fbb6"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#31ccdbbe2289f854ea0180c27d58b037">guess_hessian_solve</a> (::sidl::array< double > effective_grad,::sidl::array< double > effective_step, void *first_geom) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the product of the guess hessian inverse and an effective gradient. <a href="#31ccdbbe2289f854ea0180c27d58b037"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#f65f0be47d94867cea3573a1811df869">checkConvergence</a> (int32_t &flag) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Determines if the optimization has converged, flag is set to 1 if convergence has been achieved and 0 otherwise. <a href="#f65f0be47d94867cea3573a1811df869"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#2c89f1dc67f1404720b109a5c43a68c5">monitor</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">For visualization, possibly unused (?). <a href="#2c89f1dc67f1404720b109a5c43a68c5"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#8a5894b0a1328a8bd126faec238f5e86">setServices</a> (::gov::cca::Services services) throw ( ::gov::cca::CCAException )</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Starts up a component presence in the calling framework. <a href="#8a5894b0a1328a8bd126faec238f5e86"></a><br></td></tr>
<tr><td colspan="2"><br><h2>Static Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="8f6a088b9ba900e83ffc7d3b675ecf08"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::_load" ref="8f6a088b9ba900e83ffc7d3b675ecf08" args="()" -->
static void </td><td class="memItemRight" valign="bottom"><b>_load</b> ()</td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
Symbol "MPQC.ChemistryOpt_CoordinateModel" (version 0.2).
<p>
<a class="el" href="classMPQC_1_1IntegralEvaluatorFactory__impl.html" title="Symbol "MPQC.IntegralEvaluatorFactory" (version 0.2).">IntegralEvaluatorFactory_impl</a> implements a component interface for coordinate-aware chemistry models.<p>
This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package.<p>
For use directly in a framework, the parameter port recognizes the following parameters: <dl>
<dt><code>double grad_rms</code></dt>
<dd>RMS gradient convergence criterion. The default is 0.00030.<p>
</dd>
<dt><code>double grad_max</code></dt>
<dd>Max gradient convergence criterion. The default is 0.00045.<p>
</dd>
<dt><code>double disp_rms</code></dt>
<dd>RMS displacement convergence criterion. The default is 0.00120.<p>
</dd>
<dt><code>double disp_max</code></dt>
<dd>Max displacement convergence criterion. The default is 0.00180.<p>
</dd>
<dt><code>bool multiple_guess_h</code></dt>
<dd>Whether a new guess Hessian is computed each time <code>guess_hessian_sovle()</code> is called. The default is true.<p>
</dd>
<dt><code>bool use_current_geom</code></dt>
<dd>Whether the guess Hessian is computed at the current geometry or the geometry of the first correction pair. Only meaningful if <code>multiple_guess_h = true</code>. The default is false.<p>
</dd>
<dt><code>string coordinate_type</code></dt>
<dd>Type of coordinates to use for optimization: <code>cartesian</code>, <code>symmetrized</code>, or <code>redundant</code>. The default is <code>symmetrized</code>.<p>
</dd>
<dt><code>string extra_bonds</code></dt>
<dd>Vector specifying centers between which bonds should be added. There is no default.<p>
</dd>
</dl>
<p>
These parameters must be set by the client for embedded use. <hr><h2>Member Function Documentation</h2>
<a class="anchor" name="f65f0be47d94867cea3573a1811df869"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::checkConvergence" ref="f65f0be47d94867cea3573a1811df869" args="(int32_t &flag)" -->
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<td class="memname">void MPQC::ChemistryOpt_CoordinateModel_impl::checkConvergence </td>
<td>(</td>
<td class="paramtype">int32_t & </td>
<td class="paramname"> <em>flag</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Determines if the optimization has converged, flag is set to 1 if convergence has been achieved and 0 otherwise.
<p>
<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>flag</em> </td><td>Variable that convergence value is assigned to. </td></tr>
</table>
</dl>
</div>
</div><p>
<a class="anchor" name="262f5ba29c8012219898a6aba5eb7c6f"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::finalize" ref="262f5ba29c8012219898a6aba5eb7c6f" args="()" -->
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<td class="memname">int32_t MPQC::ChemistryOpt_CoordinateModel_impl::finalize </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
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<p>
Releases and unregisters ports.
<p>
This should be called when the CoordinateModel object is no longer needed.
</div>
</div><p>
<a class="anchor" name="e3f223d38b3cc7a74d5839dd55a31fc7"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::get_coor" ref="e3f223d38b3cc7a74d5839dd55a31fc7" args="()" -->
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<td class="memname">::sidl::array<double> MPQC::ChemistryOpt_CoordinateModel_impl::get_coor </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns the array of (cartesian or internal) coordinates which are being optimized.
<p>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The array of coordinates which are being optimized. </dd></dl>
</div>
</div><p>
<a class="anchor" name="f1f33219962c5ffe42b87025cf30a3e5"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::get_energy" ref="f1f33219962c5ffe42b87025cf30a3e5" args="(::sidl::array< double > x)" -->
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<td class="memname">double MPQC::ChemistryOpt_CoordinateModel_impl::get_energy </td>
<td>(</td>
<td class="paramtype">::sidl::array< double > </td>
<td class="paramname"> <em>x</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns the energy of the currently contained model with the values of the optimization coordinates given in x.
<p>
This requires that the CoordinateModel updates the cartesian coordinates of a contained Molecule object (possibly requiring transformation) and set this Molecule object on a contained Model object, prior to calling <a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#f1f33219962c5ffe42b87025cf30a3e5" title="Returns the energy of the currently contained model with the values of the optimization...">get_energy()</a> on the Model object. <dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>x</em> </td><td>The optimization coordinate values. </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The energy of the chemistry model at x. </dd></dl>
</div>
</div><p>
<a class="anchor" name="0e4c20a0e26950d5089548e8af83fbb6"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::get_energy_and_gradient" ref="0e4c20a0e26950d5089548e8af83fbb6" args="(::sidl::array< double > x, double &f,::sidl::array< double > g)" -->
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<td class="memname">void MPQC::ChemistryOpt_CoordinateModel_impl::get_energy_and_gradient </td>
<td>(</td>
<td class="paramtype">::sidl::array< double > </td>
<td class="paramname"> <em>x</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">double & </td>
<td class="paramname"> <em>f</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">::sidl::array< double > </td>
<td class="paramname"> <em>g</em></td><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td> throw ()</td>
</tr>
</table>
</div>
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<p>
Sets f and g to the energy and energy gradient, respectively, of the chemistry model at x.
<p>
This is similar to calling <a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#f1f33219962c5ffe42b87025cf30a3e5" title="Returns the energy of the currently contained model with the values of the optimization...">get_energy()</a> and <a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#2f7eea63e3287a08a3e62ab451873ce1" title="Returns the energy gradient of the currently contained model with the values of the...">get_gradient()</a> separately, but set_molecule() must be called on the Model object only once. This is necessary for some model implementations, as a second molecule update would invalidate results from an energy computation. An alternative would be to always return the energy as well when <a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#2f7eea63e3287a08a3e62ab451873ce1" title="Returns the energy gradient of the currently contained model with the values of the...">get_gradient()</a> is called. <dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>x</em> </td><td>The optimization coordinate values. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>f</em> </td><td>Variable that energy will be assigned to. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>g</em> </td><td>Array that the gradient will be assigned to. </td></tr>
</table>
</dl>
</div>
</div><p>
<a class="anchor" name="2f7eea63e3287a08a3e62ab451873ce1"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::get_gradient" ref="2f7eea63e3287a08a3e62ab451873ce1" args="(::sidl::array< double > x)" -->
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<td class="memname">::sidl::array<double> MPQC::ChemistryOpt_CoordinateModel_impl::get_gradient </td>
<td>(</td>
<td class="paramtype">::sidl::array< double > </td>
<td class="paramname"> <em>x</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
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<div class="memdoc">
<p>
Returns the energy gradient of the currently contained model with the values of the optimization coordinates given in x.
<p>
This requires that the CoordinateModel updates the cartesian coordinates of a contained Molecule object (possibly requiring transformation) and set this Molecule object on a contained Model object, prior to calling <a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#2f7eea63e3287a08a3e62ab451873ce1" title="Returns the energy gradient of the currently contained model with the values of the...">get_gradient()</a> on the Model object. If the optimization coordinate system is not cartesian, the gradient is transformed. <dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>x</em> </td><td>The optimization coordinate values. </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The energy gradient of the chemistry model at x. </dd></dl>
</div>
</div><p>
<a class="anchor" name="c3b0d8ee188409f5d62090d873d12b3e"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::get_hessian" ref="c3b0d8ee188409f5d62090d873d12b3e" args="(::sidl::array< double > x)" -->
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<td class="memname">::sidl::array<double> MPQC::ChemistryOpt_CoordinateModel_impl::get_hessian </td>
<td>(</td>
<td class="paramtype">::sidl::array< double > </td>
<td class="paramname"> <em>x</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns the energy Hessian of the currently contained model with the values of the optimization coordinates given in x.
<p>
This requires that the CoordinateModel updates the cartesian coordinates of a contained Molecule object (possibly requiring transformation) and set this Molecule object on a contained Model object, prior to calling <a class="el" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#c3b0d8ee188409f5d62090d873d12b3e" title="Returns the energy Hessian of the currently contained model with the values of the...">get_hessian()</a> on the Model object. If the optimization coordinate system is not cartesian, the Hessian is transformed. <dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>x</em> </td><td>The optimization coordinate values. </td></tr>
</table>
</dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>The energy Hessian of the chemistry model at x. </dd></dl>
</div>
</div><p>
<a class="anchor" name="a7f2d923b38117b0761d7612e9a31be2"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::get_model" ref="a7f2d923b38117b0761d7612e9a31be2" args="()" -->
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<td class="memname">::Chemistry::QC::Model MPQC::ChemistryOpt_CoordinateModel_impl::get_model </td>
<td>(</td>
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<td> ) </td>
<td> throw ()</td>
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Returns the contained chemistry Model object.
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<dl class="return" compact><dt><b>Returns:</b></dt><dd>The chemistry Model object. </dd></dl>
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<a class="anchor" name="11c7c4dab385150db93f9395d5058c8f"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::get_n_coor" ref="11c7c4dab385150db93f9395d5058c8f" args="()" -->
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<td class="memname">int32_t MPQC::ChemistryOpt_CoordinateModel_impl::get_n_coor </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
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Returns the number of coordinates.
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<dl class="return" compact><dt><b>Returns:</b></dt><dd>The number of coordinates. </dd></dl>
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<a class="anchor" name="31ccdbbe2289f854ea0180c27d58b037"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::guess_hessian_solve" ref="31ccdbbe2289f854ea0180c27d58b037" args="(::sidl::array< double > effective_grad,::sidl::array< double > effective_step, void *first_geom)" -->
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<td class="memname">void MPQC::ChemistryOpt_CoordinateModel_impl::guess_hessian_solve </td>
<td>(</td>
<td class="paramtype">::sidl::array< double > </td>
<td class="paramname"> <em>effective_grad</em>, </td>
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<td class="paramkey"></td>
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<td class="paramtype">::sidl::array< double > </td>
<td class="paramname"> <em>effective_step</em>, </td>
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<td class="paramtype">void * </td>
<td class="paramname"> <em>first_geom</em></td><td> </td>
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<td>)</td>
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Returns the product of the guess hessian inverse and an effective gradient.
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Probably unique to TAO's limited memory variable metric algorithm, which uses this method to accomodate dense guess hessians. "first_geom_ptr" provides the Cartesian coordinates for which the guess Hessian should be computed (first_geom_ptr=0 for current geometry). <dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>effective_grad</em> </td><td>An effective gradient. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>effective_step</em> </td><td>Array that effective step is assigned to. </td></tr>
<tr><td valign="top"></td><td valign="top"><em>first_geom</em> </td><td>Pointer to array of Cartesians </td></tr>
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<a class="anchor" name="d17ddc7a68c6d1c13b8948af009fa4bb"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::initialize" ref="d17ddc7a68c6d1c13b8948af009fa4bb" args="()" -->
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<td class="memname">int32_t MPQC::ChemistryOpt_CoordinateModel_impl::initialize </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
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<p>
Registers and gets ports, and requests Model object(s) from the ModelFactory component(s).
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This must be the first method called following instantiation.
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<a class="anchor" name="2c89f1dc67f1404720b109a5c43a68c5"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::monitor" ref="2c89f1dc67f1404720b109a5c43a68c5" args="()" -->
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<td class="memname">void MPQC::ChemistryOpt_CoordinateModel_impl::monitor </td>
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<td> ) </td>
<td> throw ()</td>
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<p>
For visualization, possibly unused (?).
<p>
CoordinateModel objects may callback to viewers that implement the Chemistry.MoleculeViewer interface, such as the cca-chem python GUI, making this method unnecessary.
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<a class="anchor" name="32649d462c04617f3b028644784b7b09"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::set_model" ref="32649d462c04617f3b028644784b7b09" args="(::Chemistry::QC::Model model)" -->
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<td class="memname">void MPQC::ChemistryOpt_CoordinateModel_impl::set_model </td>
<td>(</td>
<td class="paramtype">::Chemistry::QC::Model </td>
<td class="paramname"> <em>model</em> </td>
<td> ) </td>
<td> throw ()</td>
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<p>
Sets the contained chemistry Model object (currently unused as the chemistry Model object is normally obtained from a ModelFactory during initialization).
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<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>model</em> </td><td>The chemistry model object. </td></tr>
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</dl>
</div>
</div><p>
<a class="anchor" name="8a5894b0a1328a8bd126faec238f5e86"></a><!-- doxytag: member="MPQC::ChemistryOpt_CoordinateModel_impl::setServices" ref="8a5894b0a1328a8bd126faec238f5e86" args="(::gov::cca::Services services)" -->
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<td class="memname">void MPQC::ChemistryOpt_CoordinateModel_impl::setServices </td>
<td>(</td>
<td class="paramtype">::gov::cca::Services </td>
<td class="paramname"> <em>services</em> </td>
<td> ) </td>
<td> throw ( ::gov::cca::CCAException )</td>
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<p>
Starts up a component presence in the calling framework.
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<dl compact><dt><b>Parameters:</b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"></td><td valign="top"><em>Svc</em> </td><td>the component instance's handle on the framework world. Contracts concerning Svc and setServices:</td></tr>
</table>
</dl>
The component interaction with the CCA framework and Ports begins on the call to setServices by the framework.<p>
This function is called exactly once for each instance created by the framework.<p>
The argument Svc will never be nil/null.<p>
Those uses ports which are automatically connected by the framework (so-called service-ports) may be obtained via getPort during setServices.
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="MPQC__ChemistryOpt__CoordinateModel__Impl_8hh_source.html">MPQC_ChemistryOpt_CoordinateModel_Impl.hh</a></ul>
</div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:12 2009 for <a
href="http://www.mpqc.org">MPQC</a>
2.3.1 using the documentation package <a
href="http://www.doxygen.org">Doxygen</a>
1.5.9.
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