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  <div class="navpath"><b>sc</b>::<a class="el" href="classsc_1_1TorsSimpleCo.html">TorsSimpleCo</a>
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<h1>sc::TorsSimpleCo Class Reference</h1><!-- doxytag: class="sc::TorsSimpleCo" --><!-- doxytag: inherits="sc::SimpleCo" -->The <a class="el" href="classsc_1_1TorsSimpleCo.html" title="The TorsSimpleCo class describes an torsion internal coordinate of a molecule.">TorsSimpleCo</a> class describes an torsion 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::TorsSimpleCo:</div>
<div class="dynsection">

<p><center><img src="classsc_1_1TorsSimpleCo.png" usemap="#sc::TorsSimpleCo_map" border="0" alt=""></center>
<map name="sc::TorsSimpleCo_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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<area href="classsc_1_1RefCount.html" alt="sc::RefCount" shape="rect" coords="0,56,120,80">
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<p>
<a href="classsc_1_1TorsSimpleCo-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="2a2609c04704a34ce14b60452ec33c8c"></a><!-- doxytag: member="sc::TorsSimpleCo::TorsSimpleCo" ref="2a2609c04704a34ce14b60452ec33c8c" args="(const TorsSimpleCo &amp;)" -->
&nbsp;</td><td class="memItemRight" valign="bottom"><b>TorsSimpleCo</b> (const <a class="el" href="classsc_1_1TorsSimpleCo.html">TorsSimpleCo</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_1TorsSimpleCo.html#80c41c8792019b49240eeb40340450f8">TorsSimpleCo</a> (const char *refr, int, int, int, int)</td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">This constructor takes a string containing a label, and four integers a, b, c, and d which give the indices of the atoms involved in the torsion angle abcd.  <a href="#80c41c8792019b49240eeb40340450f8"></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_1TorsSimpleCo.html#cf97c9b69b7441a2a7695b9c7f1946ad">TorsSimpleCo</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="#cf97c9b69b7441a2a7695b9c7f1946ad"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="3f0a02090d936309385275db2c41ab9f"></a><!-- doxytag: member="sc::TorsSimpleCo::ctype" ref="3f0a02090d936309385275db2c41ab9f" args="() const " -->
const char *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TorsSimpleCo.html#3f0a02090d936309385275db2c41ab9f">ctype</a> () const </td></tr>

<tr><td class="mdescLeft">&nbsp;</td><td class="mdescRight">Always returns the string "TORS". <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="fd5ddee04ca8e5ab05e821d8095db799"></a><!-- doxytag: member="sc::TorsSimpleCo::radians" ref="fd5ddee04ca8e5ab05e821d8095db799" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TorsSimpleCo.html#fd5ddee04ca8e5ab05e821d8095db799">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="e59c8e8bca9f29a0e70e0a0b4011f095"></a><!-- doxytag: member="sc::TorsSimpleCo::degrees" ref="e59c8e8bca9f29a0e70e0a0b4011f095" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TorsSimpleCo.html#e59c8e8bca9f29a0e70e0a0b4011f095">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="440f2184e0f292c0f25c4347eb8f78e3"></a><!-- doxytag: member="sc::TorsSimpleCo::preferred_value" ref="440f2184e0f292c0f25c4347eb8f78e3" args="() const " -->
double&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="classsc_1_1TorsSimpleCo.html#440f2184e0f292c0f25c4347eb8f78e3">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_1TorsSimpleCo.html" title="The TorsSimpleCo class describes an torsion internal coordinate of a molecule.">TorsSimpleCo</a> class describes an torsion 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 four atoms as <img class="formulaInl" alt="$a$" src="form_11.png">, <img class="formulaInl" alt="$b$" src="form_12.png">, <img class="formulaInl" alt="$c$" src="form_17.png">, and <img class="formulaInl" alt="$d$" src="form_23.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">, <img class="formulaInl" alt="$\bar{r}_c$" src="form_18.png">, and <img class="formulaInl" alt="$\bar{r}_d$" src="form_24.png">, the value of the coordinate, <img class="formulaInl" alt="$\tau$" src="form_25.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="\[ \bar{u}_{cd} = \frac{\bar{r}_c - \bar{r}_d}{\| \bar{r}_c - \bar{r}_b \|}\]" src="form_26.png">
<p>
 <p class="formulaDsp">
<img class="formulaDsp" alt="\[ \bar{n}_{abc}= \frac{\bar{u}_{ab} \times \bar{u}_{cb}} {\| \bar{u}_{ab} \times \bar{u}_{cb} \|} \]" src="form_27.png">
<p>
 <p class="formulaDsp">
<img class="formulaDsp" alt="\[ \bar{n}_{bcd}= \frac{\bar{u}_{cd} \times \bar{u}_{bc}} {\| \bar{u}_{cd} \times \bar{u}_{bc} \|} \]" src="form_28.png">
<p>
 <p class="formulaDsp">
<img class="formulaDsp" alt="\[ s = \left\{ \begin{array}{ll} 1 &amp; \mbox{if $(\bar{n}_{abc}\times\bar{n}_{bcd}) \cdot \bar{u}_{cb} > 0;$} \\ -1 &amp; \mbox{otherwise} \end{array} \right. \]" src="form_29.png">
<p>
 <p class="formulaDsp">
<img class="formulaDsp" alt="\[ \tau = s \arccos ( - \bar{n}_{abc} \cdot \bar{n}_{bcd} ) \]" src="form_30.png">
<p>
 <hr><h2>Constructor &amp; Destructor Documentation</h2>
<a class="anchor" name="80c41c8792019b49240eeb40340450f8"></a><!-- doxytag: member="sc::TorsSimpleCo::TorsSimpleCo" ref="80c41c8792019b49240eeb40340450f8" args="(const char *refr, int, int, int, int)" -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
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          <td class="memname">sc::TorsSimpleCo::TorsSimpleCo           </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>
        </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>
        </tr>
        <tr>
          <td class="paramkey"></td>
          <td></td>
          <td class="paramtype">int&nbsp;</td>
          <td class="paramname"></td><td>&nbsp;</td>
        </tr>
        <tr>
          <td></td>
          <td>)</td>
          <td></td><td></td><td></td>
        </tr>
      </table>
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<div class="memdoc">

<p>
This constructor takes a string containing a label, and four integers a, b, c, and d which give the indices of the atoms involved in the torsion angle abcd. 
<p>
Atom numbering begins at atom 1, not atom 0. 
</div>
</div><p>
<a class="anchor" name="cf97c9b69b7441a2a7695b9c7f1946ad"></a><!-- doxytag: member="sc::TorsSimpleCo::TorsSimpleCo" ref="cf97c9b69b7441a2a7695b9c7f1946ad" args="(const Ref&lt; KeyVal &gt; &amp;)" -->
<div class="memitem">
<div class="memproto">
      <table class="memname">
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          <td class="memname">sc::TorsSimpleCo::TorsSimpleCo           </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>
</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>
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 4. 
</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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