<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8">
<title>MPQC: MPQC::Chemistry_QC_ModelFactory_impl Class Reference</title>
<link href="tabs.css" rel="stylesheet" type="text/css">
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body>
<!-- Generated by Doxygen 1.5.9 -->
<div class="navigation" id="top">
<div class="tabs">
<ul>
<li><a href="index.html"><span>Main Page</span></a></li>
<li><a href="pages.html"><span>Related Pages</span></a></li>
<li class="current"><a href="annotated.html"><span>Classes</span></a></li>
<li><a href="files.html"><span>Files</span></a></li>
</ul>
</div>
<div class="tabs">
<ul>
<li><a href="annotated.html"><span>Class List</span></a></li>
<li><a href="hierarchy.html"><span>Class Hierarchy</span></a></li>
<li><a href="functions.html"><span>Class Members</span></a></li>
</ul>
</div>
<div class="navpath"><b>MPQC</b>::<a class="el" href="classMPQC_1_1Chemistry__QC__ModelFactory__impl.html">Chemistry_QC_ModelFactory_impl</a>
</div>
</div>
<div class="contents">
<h1>MPQC::Chemistry_QC_ModelFactory_impl Class Reference</h1><!-- doxytag: class="MPQC::Chemistry_QC_ModelFactory_impl" -->Symbol "MPQC.Chemistry_QC_ModelFactory" (version 0.2).
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="MPQC__Chemistry__QC__ModelFactory__Impl_8hh_source.html">MPQC_Chemistry_QC_ModelFactory_Impl.hh</a>></code>
<p>
<p>
<a href="classMPQC_1_1Chemistry__QC__ModelFactory__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="9b06edb70918f741bac244f9a95f2c0e"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::Chemistry_QC_ModelFactory_impl" ref="9b06edb70918f741bac244f9a95f2c0e" args="(struct MPQC_Chemistry_QC_ModelFactory__object *s)" -->
</td><td class="memItemRight" valign="bottom"><b>Chemistry_QC_ModelFactory_impl</b> (struct MPQC_Chemistry_QC_ModelFactory__object *s)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="9ae5dbc138b64912554fa76dd7e39d38"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::_ctor" ref="9ae5dbc138b64912554fa76dd7e39d38" 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="8d1821301506e5b9cd880c5eb21c2a66"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::_dtor" ref="8d1821301506e5b9cd880c5eb21c2a66" args="()" -->
void </td><td class="memItemRight" valign="bottom"><b>_dtor</b> ()</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classMPQC_1_1Chemistry__QC__ModelFactory__impl.html#65a792c7030536469d10a1f7780dcafc">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="#65a792c7030536469d10a1f7780dcafc"></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_1Chemistry__QC__ModelFactory__impl.html#b760c3a2c6194ffb124780ea129d020a">set_theory</a> (const ::std::string &theory) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Set the theory name for Model's created with get_model. <a href="#b760c3a2c6194ffb124780ea129d020a"></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_1Chemistry__QC__ModelFactory__impl.html#b206182f002bc7059b2058ae245a67ad">set_basis</a> (const ::std::string &basis) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Set the basis set name for Model's created with get_model. <a href="#b206182f002bc7059b2058ae245a67ad"></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_1Chemistry__QC__ModelFactory__impl.html#5a4d88a5257fb2c88c0afc446e9077f8">set_molecule</a> (::Chemistry::Molecule molecule) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Set the Molecule to use for Model's created with get_model. <a href="#5a4d88a5257fb2c88c0afc446e9077f8"></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_1Chemistry__QC__ModelFactory__impl.html#9562869783448d72a7c01a1a55c34d54">set_integral_factory</a> (::Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory intfact) throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Set the object to use to compute integrals for Model's created with get_model. <a href="#9562869783448d72a7c01a1a55c34d54"></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_1Chemistry__QC__ModelFactory__impl.html#134362ef5e26eec9072d7456e286ffdc">get_model</a> () throw ( ::sidl::BaseException )</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns a newly created Model. <a href="#134362ef5e26eec9072d7456e286ffdc"></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_1Chemistry__QC__ModelFactory__impl.html#6d061818cd3ab0ea5a4211d87eb94102">finalize</a> () throw ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">This can be called when this Model object is no longer needed. <a href="#6d061818cd3ab0ea5a4211d87eb94102"></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="b759a59338b87f2fbc02095c7d990171"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::_load" ref="b759a59338b87f2fbc02095c7d990171" 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.Chemistry_QC_ModelFactory" (version 0.2).
<p>
<a class="el" href="classMPQC_1_1Chemistry__QC__ModelFactory__impl.html" title="Symbol "MPQC.Chemistry_QC_ModelFactory" (version 0.2).">Chemistry_QC_ModelFactory_impl</a> implements a component interface for supplying quantum 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>string theory</code></dt>
<dd>Method to employ. The default is <code>HF</code>.<p>
</dd>
<dt><code>string basis</code></dt>
<dd>Gaussian basis set to use. The default is <code>STO-3G</code>.<p>
</dd>
<dt><code>string molecule_filename</code></dt>
<dd>Name of file providing molecule data. See cca-chem documentation for formatting details.<p>
</dd>
<dt><code>string keyval_filename</code></dt>
<dd>Name of file providing MPQC keyval input.<p>
</dd>
<dt><code>string integral_buffer</code></dt>
<dd>Type of integral buffer to use: <code>opaque</code> or <code>array</code>. See <code>IntegralEvaluator</code> documentation for details. The default is <code>opaque</code>.<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="6d061818cd3ab0ea5a4211d87eb94102"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::finalize" ref="6d061818cd3ab0ea5a4211d87eb94102" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int32_t MPQC::Chemistry_QC_ModelFactory_impl::finalize </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
This can be called when this Model object is no longer needed.
<p>
No other members may be called after finalize.
</div>
</div><p>
<a class="anchor" name="134362ef5e26eec9072d7456e286ffdc"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::get_model" ref="134362ef5e26eec9072d7456e286ffdc" args="()" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">::Chemistry::QC::Model MPQC::Chemistry_QC_ModelFactory_impl::get_model </td>
<td>(</td>
<td class="paramname"> </td>
<td> ) </td>
<td> throw ( ::sidl::BaseException )</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Returns a newly created Model.
<p>
Before get_model can be called, set_theory, set_basis, and set_molecule must be called. <dl class="return" compact><dt><b>Returns:</b></dt><dd>The new Model instance. </dd></dl>
</div>
</div><p>
<a class="anchor" name="b206182f002bc7059b2058ae245a67ad"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::set_basis" ref="b206182f002bc7059b2058ae245a67ad" args="(const ::std::string &basis)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void MPQC::Chemistry_QC_ModelFactory_impl::set_basis </td>
<td>(</td>
<td class="paramtype">const ::std::string & </td>
<td class="paramname"> <em>basis</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Set the basis set name for Model's created with get_model.
<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>basis</em> </td><td>The basis set name to use, for example, aug-cc-pVDZ. </td></tr>
</table>
</dl>
</div>
</div><p>
<a class="anchor" name="9562869783448d72a7c01a1a55c34d54"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::set_integral_factory" ref="9562869783448d72a7c01a1a55c34d54" args="(::Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory intfact)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void MPQC::Chemistry_QC_ModelFactory_impl::set_integral_factory </td>
<td>(</td>
<td class="paramtype">::Chemistry::QC::GaussianBasis::IntegralEvaluatorFactory </td>
<td class="paramname"> <em>intfact</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Set the object to use to compute integrals for Model's created with get_model.
<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>intfact</em> </td><td>An object of type GaussianBasis.IntegralEvaluatorFactory. </td></tr>
</table>
</dl>
</div>
</div><p>
<a class="anchor" name="5a4d88a5257fb2c88c0afc446e9077f8"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::set_molecule" ref="5a4d88a5257fb2c88c0afc446e9077f8" args="(::Chemistry::Molecule molecule)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void MPQC::Chemistry_QC_ModelFactory_impl::set_molecule </td>
<td>(</td>
<td class="paramtype">::Chemistry::Molecule </td>
<td class="paramname"> <em>molecule</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Set the Molecule to use for Model's created with get_model.
<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>molecule</em> </td><td>An object of type Molecule. </td></tr>
</table>
</dl>
</div>
</div><p>
<a class="anchor" name="b760c3a2c6194ffb124780ea129d020a"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::set_theory" ref="b760c3a2c6194ffb124780ea129d020a" args="(const ::std::string &theory)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void MPQC::Chemistry_QC_ModelFactory_impl::set_theory </td>
<td>(</td>
<td class="paramtype">const ::std::string & </td>
<td class="paramname"> <em>theory</em> </td>
<td> ) </td>
<td> throw ()</td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Set the theory name for Model's created with get_model.
<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>theory</em> </td><td>A string giving the name of the theory, for example, B3LYP. </td></tr>
</table>
</dl>
</div>
</div><p>
<a class="anchor" name="65a792c7030536469d10a1f7780dcafc"></a><!-- doxytag: member="MPQC::Chemistry_QC_ModelFactory_impl::setServices" ref="65a792c7030536469d10a1f7780dcafc" args="(::gov::cca::Services services)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void MPQC::Chemistry_QC_ModelFactory_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>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Starts up a component presence in the calling framework.
<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>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__Chemistry__QC__ModelFactory__Impl_8hh_source.html">MPQC_Chemistry_QC_ModelFactory_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.
</small>
</address>
</body>
</html>
distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
79
