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  <div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1BendSimpleCo.html">BendSimpleCo</a>
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<h1>sc::BendSimpleCo Class Reference</h1><!-- doxytag: class="sc::BendSimpleCo" --><!-- doxytag: inherits="sc::SimpleCo" -->The <a class="el" href="classsc_1_1BendSimpleCo.html" title="The BendSimpleCo class describes an bend internal coordinate of a molecule.">BendSimpleCo</a> class describes an bend internal coordinate of a molecule.  
<a href="#_details">More...</a>
<p>
<code>#include &lt;<a class="el" href="simple_8h_source.html">simple.h</a>&gt;</code>
<p>
<div class="dynheader">
Inheritance diagram for sc::BendSimpleCo:</div>
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<p><center><img src="classsc_1_1BendSimpleCo.png" usemap="#sc::BendSimpleCo_map" border="0" alt=""></center>
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<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">
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<p>
<a href="classsc_1_1BendSimpleCo-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="276238375c89d8f19cc75c69f26acf91"></a><!-- doxytag: member="sc::BendSimpleCo::BendSimpleCo" ref="276238375c89d8f19cc75c69f26acf91" args="(const BendSimpleCo &amp;)" -->
&nbsp;</td><td class="memItemRight" valign="bottom"><b>BendSimpleCo</b> (const <a class="el" href="classsc_1_1BendSimpleCo.html">BendSimpleCo</a> &amp;)</td></tr>

<tr><td class="memItemLeft" nowrap align="right" valign="top">&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1BendSimpleCo.html#daf89f5bdead29c723edb16b1592d644">BendSimpleCo</a> (const char *, int, int, int)</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">This constructor takes a string containing a label, and three integers a, b, and c which give the indices of the atoms involved in the angle abc.  <a href="#daf89f5bdead29c723edb16b1592d644"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1BendSimpleCo.html#80bbd09dd5ddb1d564aea886480c8c42">BendSimpleCo</a> (const <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> &gt; &amp;)</td></tr>

<tr><td class="mdescLeft">&nbsp;</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="#80bbd09dd5ddb1d564aea886480c8c42"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="2698f32f7df86aca96ffac97ae232e3b"></a><!-- doxytag: member="sc::BendSimpleCo::ctype" ref="2698f32f7df86aca96ffac97ae232e3b" args="() const " -->
const char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1BendSimpleCo.html#2698f32f7df86aca96ffac97ae232e3b">ctype</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Always returns the string "BEND". <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f0dd199fcd5857866c18f167913d9eff"></a><!-- doxytag: member="sc::BendSimpleCo::radians" ref="f0dd199fcd5857866c18f167913d9eff" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1BendSimpleCo.html#f0dd199fcd5857866c18f167913d9eff">radians</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Returns the value of the angle abc in radians. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="f4752a1cfba6344d50f050e47bdf6b7a"></a><!-- doxytag: member="sc::BendSimpleCo::degrees" ref="f4752a1cfba6344d50f050e47bdf6b7a" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1BendSimpleCo.html#f4752a1cfba6344d50f050e47bdf6b7a">degrees</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Returns the value of the angle abc in degrees. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="060b754db129b88475d80cb6fb537d66"></a><!-- doxytag: member="sc::BendSimpleCo::preferred_value" ref="060b754db129b88475d80cb6fb537d66" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1BendSimpleCo.html#060b754db129b88475d80cb6fb537d66">preferred_value</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Returns the value of the angle abc in degrees. <br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="classsc_1_1BendSimpleCo.html" title="The BendSimpleCo class describes an bend internal coordinate of a molecule.">BendSimpleCo</a> class describes an bend internal coordinate of a molecule. 
<p>
The input is described in the documentation of its parent class <a class="el" href="classsc_1_1SimpleCo.html" title="The SimpleCo abstract class describes a simple internal coordinate of a molecule...">SimpleCo</a>.<p>
Designating the three atoms as <img class="formulaInl" alt="$a$" src="form_11.png">, <img class="formulaInl" alt="$b$" src="form_12.png">, and <img class="formulaInl" alt="$c$" src="form_17.png"> and their cartesian positions as <img class="formulaInl" alt="$\bar{r}_a$" src="form_13.png">, <img class="formulaInl" alt="$\bar{r}_b$" src="form_14.png">, and <img class="formulaInl" alt="$\bar{r}_c$" src="form_18.png">, the value of the coordinate, <img class="formulaInl" alt="$\theta$" src="form_19.png">, is given by<p>
<p class="formulaDsp">
<img class="formulaDsp" alt="\[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\]" src="form_20.png">
<p>
 <p class="formulaDsp">
<img class="formulaDsp" alt="\[ \bar{u}_{cb} = \frac{\bar{r}_c - \bar{r}_b}{\| \bar{r}_c - \bar{r}_b \|}\]" src="form_21.png">
<p>
 <p class="formulaDsp">
<img class="formulaDsp" alt="\[ \theta = \arccos ( \bar{u}_{ab} \cdot \bar{u}_{cb} ) \]" src="form_22.png">
<p>
 <hr><h2>Constructor &amp; Destructor Documentation</h2>
<a class="anchor" name="daf89f5bdead29c723edb16b1592d644"></a><!-- doxytag: member="sc::BendSimpleCo::BendSimpleCo" ref="daf89f5bdead29c723edb16b1592d644" args="(const char *, int, int, int)" -->
<div class="memitem">
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          <td class="memname">sc::BendSimpleCo::BendSimpleCo           </td>
          <td>(</td>
          <td class="paramtype">const char *&nbsp;</td>
          <td class="paramname">, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int&nbsp;</td>
          <td class="paramname">, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int&nbsp;</td>
          <td class="paramname">, </td>
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          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int&nbsp;</td>
          <td class="paramname"></td><td>&nbsp;</td>
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          <td></td>
          <td>)</td>
          <td></td><td></td><td></td>
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<div class="memdoc">

<p>
This constructor takes a string containing a label, and three integers a, b, and c which give the indices of the atoms involved in the angle abc. 
<p>
Atom numbering begins at atom 1, not atom 0. 
</div>
</div><p>
<a class="anchor" name="80bbd09dd5ddb1d564aea886480c8c42"></a><!-- doxytag: member="sc::BendSimpleCo::BendSimpleCo" ref="80bbd09dd5ddb1d564aea886480c8c42" args="(const Ref&lt; KeyVal &gt; &amp;)" -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
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          <td class="memname">sc::BendSimpleCo::BendSimpleCo           </td>
          <td>(</td>
          <td class="paramtype">const <a class="el" href="classsc_1_1Ref.html">Ref</a>&lt; <a class="el" href="classsc_1_1KeyVal.html">KeyVal</a> &gt; &amp;&nbsp;</td>
          <td class="paramname">          </td>
          <td>&nbsp;)&nbsp;</td>
          <td></td>
        </tr>
      </table>
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<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>
This calls the <a class="el" href="classsc_1_1SimpleCo.html" title="The SimpleCo abstract class describes a simple internal coordinate of a molecule...">SimpleCo</a> keyval constructor with an integer argument of 3. 
</div>
</div><p>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="simple_8h_source.html">simple.h</a></ul>
</div>
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