<!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: sc::SumIntCoor 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>sc</b>::<a class="el" href="classsc_1_1SumIntCoor.html">SumIntCoor</a>
</div>
</div>
<div class="contents">
<h1>sc::SumIntCoor Class Reference</h1><!-- doxytag: class="sc::SumIntCoor" --><!-- doxytag: inherits="sc::IntCoor" --><a class="el" href="classsc_1_1SumIntCoor.html" title="SumIntCoor is used to construct linear combinations of internal coordinates.">SumIntCoor</a> is used to construct linear combinations of internal coordinates.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="coor_8h_source.html">coor.h</a>></code>
<p>
<div class="dynheader">
Inheritance diagram for sc::SumIntCoor:</div>
<div class="dynsection">
<p><center><img src="classsc_1_1SumIntCoor.png" usemap="#sc::SumIntCoor_map" border="0" alt=""></center>
<map name="sc::SumIntCoor_map">
<area href="classsc_1_1IntCoor.html" alt="sc::IntCoor" shape="rect" coords="0,224,120,248">
<area href="classsc_1_1SavableState.html" alt="sc::SavableState" shape="rect" coords="0,168,120,192">
<area href="classsc_1_1DescribedClass.html" alt="sc::DescribedClass" shape="rect" coords="0,112,120,136">
<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,120,80">
<area href="classsc_1_1Identity.html" alt="sc::Identity" shape="rect" coords="0,0,120,24">
</map>
</div>
<p>
<a href="classsc_1_1SumIntCoor-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="e29598fd446917c27713a027a35c02f7"></a><!-- doxytag: member="sc::SumIntCoor::SumIntCoor" ref="e29598fd446917c27713a027a35c02f7" args="(StateIn &)" -->
</td><td class="memItemRight" valign="bottom"><b>SumIntCoor</b> (<a class="el" href="classsc_1_1StateIn.html">StateIn</a> &)</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#711f9fa70887db7c3de684c73835d220">SumIntCoor</a> (const char *)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">This constructor takes a string containing a label for this coordinate. <a href="#711f9fa70887db7c3de684c73835d220"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#5fb0fab4e146f0034ef1c1f8619b8068">SumIntCoor</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">The <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructor. <a href="#5fb0fab4e146f0034ef1c1f8619b8068"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#ac6d1556f1f2ab9b1e589ebb0fa5bbed">save_data_state</a> (<a class="el" href="classsc_1_1StateOut.html">StateOut</a> &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a> CTOR initializes them. <a href="#ac6d1556f1f2ab9b1e589ebb0fa5bbed"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ddda359cb52eefddfe2ab84a2c6875ca"></a><!-- doxytag: member="sc::SumIntCoor::n" ref="ddda359cb52eefddfe2ab84a2c6875ca" args="()" -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#ddda359cb52eefddfe2ab84a2c6875ca">n</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the number of coordinates in this linear combination. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#352e8e367edae041804664a25fb9dcf6">add</a> (<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1IntCoor.html">IntCoor</a> > &, double coef)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Add a coordinate to the linear combination. <a href="#352e8e367edae041804664a25fb9dcf6"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2c0bec2509965fef82eca02d66cc2d92"></a><!-- doxytag: member="sc::SumIntCoor::normalize" ref="2c0bec2509965fef82eca02d66cc2d92" args="()" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#2c0bec2509965fef82eca02d66cc2d92">normalize</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">This function normalizes all the coefficients. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="12d26a67f1a9320afbd354d9c0ec6551"></a><!-- doxytag: member="sc::SumIntCoor::preferred_value" ref="12d26a67f1a9320afbd354d9c0ec6551" args="() const " -->
double </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#12d26a67f1a9320afbd354d9c0ec6551">preferred_value</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the value of the coordinate in a.u. and radians. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="aea1c44f46d2be4957bc3a5d1440f769"></a><!-- doxytag: member="sc::SumIntCoor::ctype" ref="aea1c44f46d2be4957bc3a5d1440f769" args="() const " -->
const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#aea1c44f46d2be4957bc3a5d1440f769">ctype</a> () const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Always returns ``SUM''. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="e88f6bc38d5289829ed22d69e02d3df3"></a><!-- doxytag: member="sc::SumIntCoor::print_details" ref="e88f6bc38d5289829ed22d69e02d3df3" args="(const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const " -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#e88f6bc38d5289829ed22d69e02d3df3">print_details</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Molecule.html">Molecule</a> > &, std::ostream &=ExEnv::out0()) const </td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Print the individual coordinates in the sum with their coefficients. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="24032842b1f000d6a6df84f209eb4b42"></a><!-- doxytag: member="sc::SumIntCoor::force_constant" ref="24032842b1f000d6a6df84f209eb4b42" args="(Ref< Molecule > &)" -->
double </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#24032842b1f000d6a6df84f209eb4b42">force_constant</a> (<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Molecule.html">Molecule</a> > &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Returns the weighted sum of the individual force constants. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="36a873215711830d93ee39d3139f3c7a"></a><!-- doxytag: member="sc::SumIntCoor::update_value" ref="36a873215711830d93ee39d3139f3c7a" args="(const Ref< Molecule > &)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#36a873215711830d93ee39d3139f3c7a">update_value</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Molecule.html">Molecule</a> > &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Recalculate the value of the coordinate. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f781d816be236250d9098a2a531d3231"></a><!-- doxytag: member="sc::SumIntCoor::bmat" ref="f781d816be236250d9098a2a531d3231" args="(const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)" -->
void </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#f781d816be236250d9098a2a531d3231">bmat</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1Molecule.html">Molecule</a> > &, <a class="el" href="classsc_1_1RefSCVector.html">RefSCVector</a> &bmat, double coef=1.0)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Fill in a row the the B matrix. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ac57dd907098bb508fbd6a5d7136e9b4"></a><!-- doxytag: member="sc::SumIntCoor::equivalent" ref="ac57dd907098bb508fbd6a5d7136e9b4" args="(Ref< IntCoor > &)" -->
int </td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1SumIntCoor.html#ac57dd907098bb508fbd6a5d7136e9b4">equivalent</a> (<a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1IntCoor.html">IntCoor</a> > &)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Always returns 0. <br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="classsc_1_1SumIntCoor.html" title="SumIntCoor is used to construct linear combinations of internal coordinates.">SumIntCoor</a> is used to construct linear combinations of internal coordinates.
<p>
The following is a sample <a class="el" href="classsc_1_1ParsedKeyVal.html" title="Converts textual information into keyword/value assocations.">ParsedKeyVal</a> input for a <a class="el" href="classsc_1_1SumIntCoor.html" title="SumIntCoor is used to construct linear combinations of internal coordinates.">SumIntCoor</a> object: <pre>
sumintcoor<<a class="el" href="classsc_1_1SumIntCoor.html" title="SumIntCoor is used to construct linear combinations of internal coordinates.">SumIntCoor</a>>: (
coor: [
<<a class="el" href="classsc_1_1StreSimpleCo.html" title="The StreSimpleCo class describes an stretch internal coordinate of a molecule.">StreSimpleCo</a>>:( atoms = [ 1 2 ] )
<<a class="el" href="classsc_1_1StreSimpleCo.html" title="The StreSimpleCo class describes an stretch internal coordinate of a molecule.">StreSimpleCo</a>>:( atoms = [ 2 3 ] )
]
coef = [ 1.0 1.0 ]
)
</pre> <hr><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" name="711f9fa70887db7c3de684c73835d220"></a><!-- doxytag: member="sc::SumIntCoor::SumIntCoor" ref="711f9fa70887db7c3de684c73835d220" args="(const char *)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">sc::SumIntCoor::SumIntCoor </td>
<td>(</td>
<td class="paramtype">const char * </td>
<td class="paramname"> </td>
<td> ) </td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
This constructor takes a string containing a label for this coordinate.
<p>
</div>
</div><p>
<a class="anchor" name="5fb0fab4e146f0034ef1c1f8619b8068"></a><!-- doxytag: member="sc::SumIntCoor::SumIntCoor" ref="5fb0fab4e146f0034ef1c1f8619b8068" args="(const Ref< KeyVal > &)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">sc::SumIntCoor::SumIntCoor </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> > & </td>
<td class="paramname"> </td>
<td> ) </td>
<td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
The <a class="el" href="classsc_1_1KeyVal.html" title="The KeyVal class is designed to simplify the process of allowing a user to specify...">KeyVal</a> constructor.
<p>
<dl>
<dt><code>coor</code></dt>
<dd>A vector of <a class="el" href="classsc_1_1IntCoor.html" title="The IntCoor abstract class describes an internal coordinate of a molecule.">IntCoor</a> objects that define the summed coordinates.<p>
</dd>
<dt><code>coef</code></dt>
<dd>A vector of floating point numbers that gives the coefficients of the summed coordinates.<p>
</dd>
</dl>
</div>
</div><p>
<hr><h2>Member Function Documentation</h2>
<a class="anchor" name="352e8e367edae041804664a25fb9dcf6"></a><!-- doxytag: member="sc::SumIntCoor::add" ref="352e8e367edae041804664a25fb9dcf6" args="(Ref< IntCoor > &, double coef)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void sc::SumIntCoor::add </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classsc_1_1Ref.html">Ref</a>< <a class="el" href="classsc_1_1IntCoor.html">IntCoor</a> > & </td>
<td class="paramname">, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"> <em>coef</em></td><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Add a coordinate to the linear combination.
<p>
coef is the coefficient for the added coordinate.
</div>
</div><p>
<a class="anchor" name="ac6d1556f1f2ab9b1e589ebb0fa5bbed"></a><!-- doxytag: member="sc::SumIntCoor::save_data_state" ref="ac6d1556f1f2ab9b1e589ebb0fa5bbed" args="(StateOut &)" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">void sc::SumIntCoor::save_data_state </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classsc_1_1StateOut.html">StateOut</a> & </td>
<td class="paramname"> </td>
<td> ) </td>
<td><code> [virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">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="classsc_1_1IntCoor.html#948f573e29ca6a9a3d025547ced8a2b1">sc::IntCoor</a>.</p>
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="coor_8h_source.html">coor.h</a></ul>
</div>
<hr>
<address>
<small>
Generated at Wed Oct 14 14:12:13 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
>
852
