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  <div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1LinIPSimpleCo.html">LinIPSimpleCo</a>
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<h1>sc::LinIPSimpleCo Class Reference</h1><!-- doxytag: class="sc::LinIPSimpleCo" --><!-- doxytag: inherits="sc::SimpleCo" -->The <a class="el" href="classsc_1_1LinIPSimpleCo.html" title="The LinIPSimpleCo class describes an in-plane component of a linear bend internal...">LinIPSimpleCo</a> class describes an in-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::LinIPSimpleCo:</div>
<div class="dynsection">

<p><center><img src="classsc_1_1LinIPSimpleCo.png" usemap="#sc::LinIPSimpleCo_map" border="0" alt=""></center>
<map name="sc::LinIPSimpleCo_map">
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<area href="classsc_1_1IntCoor.html" alt="sc::IntCoor" shape="rect" coords="0,224,120,248">
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<p>
<a href="classsc_1_1LinIPSimpleCo-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="8e2d3bb5661f225bf6c157459ac9653d"></a><!-- doxytag: member="sc::LinIPSimpleCo::LinIPSimpleCo" ref="8e2d3bb5661f225bf6c157459ac9653d" args="(const LinIPSimpleCo &amp;)" -->
&nbsp;</td><td class="memItemRight" valign="bottom"><b>LinIPSimpleCo</b> (const <a class="el" href="classsc_1_1LinIPSimpleCo.html">LinIPSimpleCo</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_1LinIPSimpleCo.html#fed31a1726edf7ceb5330db0ddbd0d4d">LinIPSimpleCo</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 d which give the indices of the atoms involved in the linear angle abc.  <a href="#fed31a1726edf7ceb5330db0ddbd0d4d"></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_1LinIPSimpleCo.html#31a3a77e45a91eecceffc53471352593">LinIPSimpleCo</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="#31a3a77e45a91eecceffc53471352593"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3a746f011141d937413f12e2193a3105"></a><!-- doxytag: member="sc::LinIPSimpleCo::ctype" ref="3a746f011141d937413f12e2193a3105" args="() const " -->
const char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1LinIPSimpleCo.html#3a746f011141d937413f12e2193a3105">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="bee4fbcc18b8fb176f248be6f3b885fc"></a><!-- doxytag: member="sc::LinIPSimpleCo::radians" ref="bee4fbcc18b8fb176f248be6f3b885fc" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1LinIPSimpleCo.html#bee4fbcc18b8fb176f248be6f3b885fc">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="f29b66f53cd9cd852cccddbaa206ec3c"></a><!-- doxytag: member="sc::LinIPSimpleCo::degrees" ref="f29b66f53cd9cd852cccddbaa206ec3c" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1LinIPSimpleCo.html#f29b66f53cd9cd852cccddbaa206ec3c">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="0dd21e5bf7da2f21f465950c9d2e334b"></a><!-- doxytag: member="sc::LinIPSimpleCo::preferred_value" ref="0dd21e5bf7da2f21f465950c9d2e334b" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1LinIPSimpleCo.html#0dd21e5bf7da2f21f465950c9d2e334b">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_1LinIPSimpleCo.html" title="The LinIPSimpleCo class describes an in-plane component of a linear bend internal...">LinIPSimpleCo</a> class describes an in-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_1LinIPSimpleCo.html" title="The LinIPSimpleCo class describes an in-plane component of a linear bend internal...">LinIPSimpleCo</a> is used with a corresponding <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>, 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="$\theta_i$" src="form_39.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="\[ \theta_i = \pi - \arccos ( \bar{u}_{ab} \cdot \bar{u} ) - \arccos ( \bar{u}_{cb} \cdot \bar{u} )\]" src="form_41.png">
<p>
 <hr><h2>Constructor &amp; Destructor Documentation</h2>
<a class="anchor" name="fed31a1726edf7ceb5330db0ddbd0d4d"></a><!-- doxytag: member="sc::LinIPSimpleCo::LinIPSimpleCo" ref="fed31a1726edf7ceb5330db0ddbd0d4d" args="(const char *refr, int, int, int, const SCVector3 &amp;u)" -->
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          <td class="memname">sc::LinIPSimpleCo::LinIPSimpleCo           </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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          <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>
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          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">const SCVector3 &amp;&nbsp;</td>
          <td class="paramname"> <em>u</em></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 d 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 in which distortion is measured. Atom numbering begins at atom 1, not atom 0. 
</div>
</div><p>
<a class="anchor" name="31a3a77e45a91eecceffc53471352593"></a><!-- doxytag: member="sc::LinIPSimpleCo::LinIPSimpleCo" ref="31a3a77e45a91eecceffc53471352593" args="(const Ref&lt; KeyVal &gt; &amp;)" -->
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          <td class="memname">sc::LinIPSimpleCo::LinIPSimpleCo           </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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