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mpqc-html-2.3.1-9mdv2010.0.i586.rpm

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<h1>MPQC_ChemistryOpt_CoordinateModel_Impl.hh</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">// </span>
<a name="l00002"></a>00002 <span class="comment">// File:          MPQC_ChemistryOpt_CoordinateModel_Impl.hh</span>
<a name="l00003"></a>00003 <span class="comment">// Symbol:        MPQC.ChemistryOpt_CoordinateModel-v0.2</span>
<a name="l00004"></a>00004 <span class="comment">// Symbol Type:   class</span>
<a name="l00005"></a>00005 <span class="comment">// Babel Version: 0.10.2</span>
<a name="l00006"></a>00006 <span class="comment">// Description:   Server-side implementation for MPQC.ChemistryOpt_CoordinateModel</span>
<a name="l00007"></a>00007 <span class="comment">// </span>
<a name="l00008"></a>00008 <span class="comment">// WARNING: Automatically generated; only changes within splicers preserved</span>
<a name="l00009"></a>00009 <span class="comment">// </span>
<a name="l00010"></a>00010 <span class="comment">// babel-version = 0.10.2</span>
<a name="l00011"></a>00011 <span class="comment">// </span>
<a name="l00012"></a>00012 
<a name="l00013"></a>00013 <span class="preprocessor">#ifndef included_MPQC_ChemistryOpt_CoordinateModel_Impl_hh</span>
<a name="l00014"></a>00014 <span class="preprocessor"></span><span class="preprocessor">#define included_MPQC_ChemistryOpt_CoordinateModel_Impl_hh</span>
<a name="l00015"></a>00015 <span class="preprocessor"></span>
<a name="l00016"></a>00016 <span class="preprocessor">#ifndef included_sidl_cxx_hh</span>
<a name="l00017"></a>00017 <span class="preprocessor"></span><span class="preprocessor">#include "sidl_cxx.hh"</span>
<a name="l00018"></a>00018 <span class="preprocessor">#endif</span>
<a name="l00019"></a>00019 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_MPQC_ChemistryOpt_CoordinateModel_IOR_h</span>
<a name="l00020"></a>00020 <span class="preprocessor"></span><span class="preprocessor">#include "MPQC_ChemistryOpt_CoordinateModel_IOR.h"</span>
<a name="l00021"></a>00021 <span class="preprocessor">#endif</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span><span class="comment">// </span>
<a name="l00023"></a>00023 <span class="comment">// Includes for all method dependencies.</span>
<a name="l00024"></a>00024 <span class="comment">// </span>
<a name="l00025"></a>00025 <span class="preprocessor">#ifndef included_Chemistry_QC_Model_hh</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span><span class="preprocessor">#include "Chemistry_QC_Model.hh"</span>
<a name="l00027"></a>00027 <span class="preprocessor">#endif</span>
<a name="l00028"></a>00028 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_MPQC_ChemistryOpt_CoordinateModel_hh</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#include "MPQC_ChemistryOpt_CoordinateModel.hh"</span>
<a name="l00030"></a>00030 <span class="preprocessor">#endif</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_gov_cca_CCAException_hh</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#include "gov_cca_CCAException.hh"</span>
<a name="l00033"></a>00033 <span class="preprocessor">#endif</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_gov_cca_Services_hh</span>
<a name="l00035"></a>00035 <span class="preprocessor"></span><span class="preprocessor">#include "gov_cca_Services.hh"</span>
<a name="l00036"></a>00036 <span class="preprocessor">#endif</span>
<a name="l00037"></a>00037 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_sidl_BaseInterface_hh</span>
<a name="l00038"></a>00038 <span class="preprocessor"></span><span class="preprocessor">#include "sidl_BaseInterface.hh"</span>
<a name="l00039"></a>00039 <span class="preprocessor">#endif</span>
<a name="l00040"></a>00040 <span class="preprocessor"></span><span class="preprocessor">#ifndef included_sidl_ClassInfo_hh</span>
<a name="l00041"></a>00041 <span class="preprocessor"></span><span class="preprocessor">#include "sidl_ClassInfo.hh"</span>
<a name="l00042"></a>00042 <span class="preprocessor">#endif</span>
<a name="l00043"></a>00043 <span class="preprocessor"></span>
<a name="l00044"></a>00044 
<a name="l00045"></a>00045 <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._includes)</span>
<a name="l00046"></a>00046 <span class="preprocessor">#include &lt;Chemistry_MoleculeViewer.hh&gt;</span>
<a name="l00047"></a>00047 <span class="preprocessor">#include &lt;Chemistry_QC_ModelFactory.hh&gt;</span>
<a name="l00048"></a>00048 <span class="preprocessor">#include &lt;chemistry/molecule/coor.h&gt;</span>
<a name="l00049"></a>00049 <span class="preprocessor">#include "CoordinateModel.h"</span>
<a name="l00050"></a>00050 <span class="preprocessor">#include "Chemistry_Chemistry_Molecule.hh"</span>
<a name="l00051"></a>00051 <span class="preprocessor">#include "cca.h"</span>
<a name="l00052"></a>00052 <span class="preprocessor">#include "dc/babel/babel-cca/server/ccaffeine_TypeMap.hh"</span>
<a name="l00053"></a>00053 <span class="preprocessor">#include "dc/babel/babel-cca/server/ccaffeine_ports_PortTranslator.hh"</span>
<a name="l00054"></a>00054 <span class="preprocessor">#include "util/IO.h"</span>
<a name="l00055"></a>00055 <span class="preprocessor">#include "jc++/jc++.h"</span>
<a name="l00056"></a>00056 <span class="preprocessor">#include "jc++/util/jc++util.h"</span>
<a name="l00057"></a>00057 <span class="preprocessor">#include "parameters/parametersStar.h"</span>
<a name="l00058"></a>00058 <span class="preprocessor">#include "port/portInterfaces.h"</span>
<a name="l00059"></a>00059 <span class="preprocessor">#include "port/supportInterfaces.h"</span>
<a name="l00060"></a>00060 <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._includes)</span>
<a name="l00061"></a>00061 
<a name="l00062"></a>00062 <span class="keyword">namespace </span>MPQC { 
<a name="l00063"></a>00063 
<a name="l00067"></a><a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html">00067</a>   <span class="keyword">class </span><a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html" title="Symbol &amp;quot;MPQC.ChemistryOpt_CoordinateModel&amp;quot; (version 0.2).">ChemistryOpt_CoordinateModel_impl</a>
<a name="l00068"></a>00068   <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._inherits)</span>
<a name="l00069"></a>00069   : <span class="keyword">public</span> CcaChemGeneric::CoordinateModel
<a name="l00070"></a>00070 
<a name="l00118"></a>00118   <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._inherits)</span>
<a name="l00119"></a>00119   {
<a name="l00120"></a>00120 
<a name="l00121"></a>00121   <span class="keyword">private</span>:
<a name="l00122"></a>00122     <span class="comment">// Pointer back to IOR.</span>
<a name="l00123"></a>00123     <span class="comment">// Use this to dispatch back through IOR vtable.</span>
<a name="l00124"></a>00124     ChemistryOpt_CoordinateModel <span class="keyword">self</span>;
<a name="l00125"></a>00125 
<a name="l00126"></a>00126     <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._implementation)</span>
<a name="l00127"></a>00127     gov::cca::Services services_;
<a name="l00128"></a>00128     CcaChemGeneric::CoordinateModel genericModel_;
<a name="l00129"></a>00129     Chemistry::QC::Model model_;
<a name="l00130"></a>00130     Chemistry::Chemistry_Molecule molecule_;
<a name="l00131"></a>00131     <a class="code" href="classsc_1_1Ref.html">sc::Ref&lt;sc::MolecularCoor&gt;</a> scCoor_;
<a name="l00132"></a>00132     <a class="code" href="classsc_1_1Ref.html">sc::Ref&lt;sc::Molecule&gt;</a> scMol_;
<a name="l00133"></a>00133     <a class="code" href="classsc_1_1Ref.html">sc::Ref&lt;sc::SCMatrixKit&gt;</a> kit_;
<a name="l00134"></a>00134     <a class="code" href="classsc_1_1Ref.html">sc::Ref&lt;sc::SCMatrixKit&gt;</a> rkit_;
<a name="l00135"></a>00135     <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">sc::RefSymmSCMatrix</a> ihess_;
<a name="l00136"></a>00136     DoubleParameter *grad_rms_, *grad_max_, *disp_rms_, *disp_max_;
<a name="l00137"></a>00137     BoolParameter *multiple_guess_h_, *use_current_geom_;
<a name="l00138"></a>00138     StringParameter *coordinates_;
<a name="l00139"></a>00139     StringParameter *extra_bonds_;
<a name="l00140"></a>00140     <span class="keywordtype">double</span> convFrom_;
<a name="l00141"></a>00141     <span class="keywordtype">bool</span> have_guess_h_;
<a name="l00142"></a>00142     <span class="keyword">enum</span> {cart,symm,redund};
<a name="l00143"></a>00143     <span class="keywordtype">int</span> coorType_;
<a name="l00144"></a>00144     <span class="keywordtype">int</span> numCoor_;
<a name="l00145"></a>00145     <span class="keywordtype">int</span> natom3_;
<a name="l00146"></a>00146 
<a name="l00147"></a>00147     ConfigurableParameterPort* 
<a name="l00148"></a>00148     setup_parameters(ConfigurableParameterFactory *);
<a name="l00149"></a>00149     
<a name="l00150"></a>00150     <span class="keywordtype">void</span> draw();
<a name="l00151"></a>00151     <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._implementation)</span>
<a name="l00152"></a>00152 
<a name="l00153"></a>00153   <span class="keyword">private</span>:
<a name="l00154"></a>00154     <span class="comment">// private default constructor (required)</span>
<a name="l00155"></a>00155     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html" title="Symbol &amp;quot;MPQC.ChemistryOpt_CoordinateModel&amp;quot; (version 0.2).">ChemistryOpt_CoordinateModel_impl</a>() 
<a name="l00156"></a>00156     {} 
<a name="l00157"></a>00157 
<a name="l00158"></a>00158   <span class="keyword">public</span>:
<a name="l00159"></a>00159     <span class="comment">// sidl constructor (required)</span>
<a name="l00160"></a>00160     <span class="comment">// Note: alternate Skel constructor doesn't call addref()</span>
<a name="l00161"></a>00161     <span class="comment">// (fixes bug #275)</span>
<a name="l00162"></a>00162     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html" title="Symbol &amp;quot;MPQC.ChemistryOpt_CoordinateModel&amp;quot; (version 0.2).">ChemistryOpt_CoordinateModel_impl</a>( <span class="keyword">struct</span> 
<a name="l00163"></a>00163       MPQC_ChemistryOpt_CoordinateModel__object * s ) : <span class="keyword">self</span>(s,
<a name="l00164"></a>00164       <span class="keyword">true</span>) { _ctor(); }
<a name="l00165"></a>00165 
<a name="l00166"></a>00166     <span class="comment">// user defined construction</span>
<a name="l00167"></a>00167     <span class="keywordtype">void</span> _ctor();
<a name="l00168"></a>00168 
<a name="l00169"></a>00169     <span class="comment">// virtual destructor (required)</span>
<a name="l00170"></a>00170     <span class="keyword">virtual</span> ~<a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html" title="Symbol &amp;quot;MPQC.ChemistryOpt_CoordinateModel&amp;quot; (version 0.2).">ChemistryOpt_CoordinateModel_impl</a>() { _dtor(); }
<a name="l00171"></a>00171 
<a name="l00172"></a>00172     <span class="comment">// user defined destruction</span>
<a name="l00173"></a>00173     <span class="keywordtype">void</span> _dtor();
<a name="l00174"></a>00174 
<a name="l00175"></a>00175     <span class="comment">// static class initializer</span>
<a name="l00176"></a>00176     <span class="keyword">static</span> <span class="keywordtype">void</span> _load();
<a name="l00177"></a>00177 
<a name="l00178"></a>00178   <span class="keyword">public</span>:
<a name="l00179"></a>00179 
<a name="l00180"></a>00180 
<a name="l00186"></a>00186     int32_t
<a name="l00187"></a>00187     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#d17ddc7a68c6d1c13b8948af009fa4bb" title="Registers and gets ports, and requests Model object(s) from the ModelFactory component(s)...">initialize</a>() <span class="keywordflow">throw</span> () 
<a name="l00188"></a>00188     ;
<a name="l00189"></a>00189 
<a name="l00194"></a>00194     int32_t
<a name="l00195"></a>00195     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#262f5ba29c8012219898a6aba5eb7c6f" title="Releases and unregisters ports.">finalize</a>() <span class="keywordflow">throw</span> () 
<a name="l00196"></a>00196     ;
<a name="l00197"></a>00197 
<a name="l00204"></a>00204     <span class="keywordtype">void</span>
<a name="l00205"></a>00205     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#32649d462c04617f3b028644784b7b09" title="Sets the contained chemistry Model object (currently unused as the chemistry Model...">set_model</a> (
<a name="l00206"></a>00206       <span class="comment">/* in */</span> ::Chemistry::QC::Model model
<a name="l00207"></a>00207     )
<a name="l00208"></a>00208     <span class="keywordflow">throw</span> () 
<a name="l00209"></a>00209     ;
<a name="l00210"></a>00210 
<a name="l00211"></a>00211 
<a name="l00216"></a>00216     ::Chemistry::QC::Model
<a name="l00217"></a>00217     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#a7f2d923b38117b0761d7612e9a31be2" title="Returns the contained chemistry Model object.">get_model</a>() <span class="keywordflow">throw</span> () 
<a name="l00218"></a>00218     ;
<a name="l00219"></a>00219 
<a name="l00224"></a>00224     int32_t
<a name="l00225"></a>00225     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#11c7c4dab385150db93f9395d5058c8f" title="Returns the number of coordinates.">get_n_coor</a>() <span class="keywordflow">throw</span> () 
<a name="l00226"></a>00226     ;
<a name="l00227"></a>00227 
<a name="l00233"></a>00233     ::sidl::array&lt;double&gt;
<a name="l00234"></a>00234     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#e3f223d38b3cc7a74d5839dd55a31fc7" title="Returns the array of (cartesian or internal) coordinates which are being optimized...">get_coor</a>() <span class="keywordflow">throw</span> () 
<a name="l00235"></a>00235     ;
<a name="l00236"></a>00236 
<a name="l00247"></a>00247     <span class="keywordtype">double</span>
<a name="l00248"></a>00248     <a class="code" 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> (
<a name="l00249"></a>00249       <span class="comment">/* in */</span> ::sidl::array&lt;double&gt; x
<a name="l00250"></a>00250     )
<a name="l00251"></a>00251     <span class="keywordflow">throw</span> () 
<a name="l00252"></a>00252     ;
<a name="l00253"></a>00253 
<a name="l00254"></a>00254 
<a name="l00266"></a>00266     ::sidl::array&lt;double&gt;
<a name="l00267"></a>00267     <a class="code" 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> (
<a name="l00268"></a>00268       <span class="comment">/* in */</span> ::sidl::array&lt;double&gt; x
<a name="l00269"></a>00269     )
<a name="l00270"></a>00270     <span class="keywordflow">throw</span> () 
<a name="l00271"></a>00271     ;
<a name="l00272"></a>00272 
<a name="l00273"></a>00273 
<a name="l00285"></a>00285     ::sidl::array&lt;double&gt;
<a name="l00286"></a>00286     <a class="code" 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> (
<a name="l00287"></a>00287       <span class="comment">/* in */</span> ::sidl::array&lt;double&gt; x
<a name="l00288"></a>00288     )
<a name="l00289"></a>00289     <span class="keywordflow">throw</span> () 
<a name="l00290"></a>00290     ;
<a name="l00291"></a>00291 
<a name="l00292"></a>00292 
<a name="l00306"></a>00306     <span class="keywordtype">void</span>
<a name="l00307"></a>00307     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#0e4c20a0e26950d5089548e8af83fbb6" title="Sets f and g to the energy and energy gradient, respectively, of the chemistry model...">get_energy_and_gradient</a> (
<a name="l00308"></a>00308       <span class="comment">/* in */</span> ::sidl::array&lt;double&gt; x,
<a name="l00309"></a>00309       <span class="comment">/* out */</span> <span class="keywordtype">double</span>&amp; f,
<a name="l00310"></a>00310       <span class="comment">/* in */</span> ::sidl::array&lt;double&gt; g
<a name="l00311"></a>00311     )
<a name="l00312"></a>00312     <span class="keywordflow">throw</span> () 
<a name="l00313"></a>00313     ;
<a name="l00314"></a>00314 
<a name="l00315"></a>00315 
<a name="l00327"></a>00327     <span class="keywordtype">void</span>
<a name="l00328"></a>00328     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#31ccdbbe2289f854ea0180c27d58b037" title="Returns the product of the guess hessian inverse and an effective gradient.">guess_hessian_solve</a> (
<a name="l00329"></a>00329       <span class="comment">/* in */</span> ::sidl::array&lt;double&gt; effective_grad,
<a name="l00330"></a>00330       <span class="comment">/* in */</span> ::sidl::array&lt;double&gt; effective_step,
<a name="l00331"></a>00331       <span class="comment">/* in */</span> <span class="keywordtype">void</span>* first_geom
<a name="l00332"></a>00332     )
<a name="l00333"></a>00333     <span class="keywordflow">throw</span> () 
<a name="l00334"></a>00334     ;
<a name="l00335"></a>00335 
<a name="l00336"></a>00336 
<a name="l00342"></a>00342     <span class="keywordtype">void</span>
<a name="l00343"></a>00343     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#f65f0be47d94867cea3573a1811df869" title="Determines if the optimization has converged, flag is set to 1 if convergence has...">checkConvergence</a> (
<a name="l00344"></a>00344       <span class="comment">/* inout */</span> int32_t&amp; flag
<a name="l00345"></a>00345     )
<a name="l00346"></a>00346     <span class="keywordflow">throw</span> () 
<a name="l00347"></a>00347     ;
<a name="l00348"></a>00348 
<a name="l00349"></a>00349 
<a name="l00356"></a>00356     <span class="keywordtype">void</span>
<a name="l00357"></a>00357     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#2c89f1dc67f1404720b109a5c43a68c5" title="For visualization, possibly unused (?).">monitor</a>() <span class="keywordflow">throw</span> () 
<a name="l00358"></a>00358     ;
<a name="l00359"></a>00359 
<a name="l00377"></a>00377     <span class="keywordtype">void</span>
<a name="l00378"></a>00378     <a class="code" href="classMPQC_1_1ChemistryOpt__CoordinateModel__impl.html#8a5894b0a1328a8bd126faec238f5e86" title="Starts up a component presence in the calling framework.">setServices</a> (
<a name="l00379"></a>00379       <span class="comment">/* in */</span> ::gov::cca::Services services
<a name="l00380"></a>00380     )
<a name="l00381"></a>00381     <span class="keywordflow">throw</span> ( 
<a name="l00382"></a>00382       ::gov::cca::CCAException
<a name="l00383"></a>00383     );
<a name="l00384"></a>00384 
<a name="l00385"></a>00385   };  <span class="comment">// end class ChemistryOpt_CoordinateModel_impl</span>
<a name="l00386"></a>00386 
<a name="l00387"></a>00387 } <span class="comment">// end namespace MPQC</span>
<a name="l00388"></a>00388 
<a name="l00389"></a>00389 <span class="comment">// DO-NOT-DELETE splicer.begin(MPQC.ChemistryOpt_CoordinateModel._misc)</span>
<a name="l00390"></a>00390 <span class="comment">// Put miscellaneous things here...</span>
<a name="l00391"></a>00391 <span class="comment">// DO-NOT-DELETE splicer.end(MPQC.ChemistryOpt_CoordinateModel._misc)</span>
<a name="l00392"></a>00392 
<a name="l00393"></a>00393 <span class="preprocessor">#endif</span>
</pre></div></div>
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href="http://www.mpqc.org">MPQC</a>
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</address>
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