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  <div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1LinOPSimpleCo.html">LinOPSimpleCo</a>
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<h1>sc::LinOPSimpleCo Class Reference</h1><!-- doxytag: class="sc::LinOPSimpleCo" --><!-- doxytag: inherits="sc::SimpleCo" -->The <a class="el" href="classsc_1_1LinOPSimpleCo.html" title="The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal...">LinOPSimpleCo</a> class describes an out-of-plane component of a linear 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::LinOPSimpleCo:</div>
<div class="dynsection">

<p><center><img src="classsc_1_1LinOPSimpleCo.png" usemap="#sc::LinOPSimpleCo_map" border="0" alt=""></center>
<map name="sc::LinOPSimpleCo_map">
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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_1LinOPSimpleCo-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="9f685960164282142d635ddb80104a89"></a><!-- doxytag: member="sc::LinOPSimpleCo::LinOPSimpleCo" ref="9f685960164282142d635ddb80104a89" args="(const LinOPSimpleCo &amp;)" -->
&nbsp;</td><td class="memItemRight" valign="bottom"><b>LinOPSimpleCo</b> (const <a class="el" href="classsc_1_1LinOPSimpleCo.html">LinOPSimpleCo</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_1LinOPSimpleCo.html#a2b54e8282098edc66fdbc8b02e4e663">LinOPSimpleCo</a> (const char *refr, int, int, int, const SCVector3 &amp;u)</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 linear angle abc.  <a href="#a2b54e8282098edc66fdbc8b02e4e663"></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_1LinOPSimpleCo.html#7dd6963fc43ae512a172bacd1b24beb7">LinOPSimpleCo</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="#7dd6963fc43ae512a172bacd1b24beb7"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="c942b5c2521c5c1c8ed4427eb6e7dec4"></a><!-- doxytag: member="sc::LinOPSimpleCo::ctype" ref="c942b5c2521c5c1c8ed4427eb6e7dec4" args="() const " -->
const char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1LinOPSimpleCo.html#c942b5c2521c5c1c8ed4427eb6e7dec4">ctype</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Always returns the string "LINIP". <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="7df3048035e541c0cb6bb11f681c6277"></a><!-- doxytag: member="sc::LinOPSimpleCo::radians" ref="7df3048035e541c0cb6bb11f681c6277" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1LinOPSimpleCo.html#7df3048035e541c0cb6bb11f681c6277">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="4ed2c25b54969bccd4525cc9220efa49"></a><!-- doxytag: member="sc::LinOPSimpleCo::degrees" ref="4ed2c25b54969bccd4525cc9220efa49" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1LinOPSimpleCo.html#4ed2c25b54969bccd4525cc9220efa49">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="677f97afcf9bfe020592289bbfef1775"></a><!-- doxytag: member="sc::LinOPSimpleCo::preferred_value" ref="677f97afcf9bfe020592289bbfef1775" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1LinOPSimpleCo.html#677f97afcf9bfe020592289bbfef1775">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_1LinOPSimpleCo.html" title="The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal...">LinOPSimpleCo</a> class describes an out-of-plane component of a linear 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>. A vector, <img class="formulaInl" alt="$\bar{u}$" src="form_36.png">, given as the keyword u, that is not colinear with either <img class="formulaInl" alt="$\bar{r}_a - \bar{r}_b$" src="form_37.png"> or <img class="formulaInl" alt="$\bar{r}_b - \bar{r}_c$" src="form_38.png"> must be provided, where <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"> are the positions of the first, second, and third atoms, respectively.<p>
Usually, <a class="el" href="classsc_1_1LinOPSimpleCo.html" title="The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal...">LinOPSimpleCo</a> is used with a corresponding <a class="el" href="classsc_1_1LinIPSimpleCo.html" title="The LinIPSimpleCo class describes an in-plane component of a linear bend internal...">LinIPSimpleCo</a>, which is given exactly the same u.<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="$\theta_o$" src="form_42.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="\[ \bar{u}_{cb} = \frac{\bar{r}_b - \bar{r}_c}{\| \bar{r}_c - \bar{r}_b \|}\]" src="form_40.png">
<p>
 <p class="formulaDsp">
<img class="formulaDsp" alt="\[ \bar{n} = \frac{\bar{u} \times \bar{u}_{ab}} {\| \bar{u} \times \bar{u}_{ab} \|}\]" src="form_43.png">
<p>
 <p class="formulaDsp">
<img class="formulaDsp" alt="\[ \theta_o = \pi - \arccos ( \bar{u}_{ab} \cdot \bar{n} ) - \arccos ( \bar{u}_{cb} \cdot \bar{n} )\]" src="form_44.png">
<p>
 <hr><h2>Constructor &amp; Destructor Documentation</h2>
<a class="anchor" name="a2b54e8282098edc66fdbc8b02e4e663"></a><!-- doxytag: member="sc::LinOPSimpleCo::LinOPSimpleCo" ref="a2b54e8282098edc66fdbc8b02e4e663" args="(const char *refr, int, int, int, const SCVector3 &amp;u)" -->
<div class="memitem">
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          <td class="memname">sc::LinOPSimpleCo::LinOPSimpleCo           </td>
          <td>(</td>
          <td class="paramtype">const char *&nbsp;</td>
          <td class="paramname"> <em>refr</em>, </td>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int&nbsp;</td>
          <td class="paramname">, </td>
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        <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>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">const SCVector3 &amp;&nbsp;</td>
          <td class="paramname"> <em>u</em></td><td>&nbsp;</td>
        </tr>
        <tr>
          <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 linear angle abc. 
<p>
The last argument, u, is a unit vector used to defined the direction perpendicular to the direction in which distortion is measured. Atom numbering begins at atom 1, not atom 0. 
</div>
</div><p>
<a class="anchor" name="7dd6963fc43ae512a172bacd1b24beb7"></a><!-- doxytag: member="sc::LinOPSimpleCo::LinOPSimpleCo" ref="7dd6963fc43ae512a172bacd1b24beb7" args="(const Ref&lt; KeyVal &gt; &amp;)" -->
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          <td class="memname">sc::LinOPSimpleCo::LinOPSimpleCo           </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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