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<hr><h1>sc::IntCoor Class Reference</h1>The <a class="el" href="class_sc__IntCoor.html">IntCoor</a> abstract class describes an internal coordinate of a molecule.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="coor_h-source.html">coor.h</a>></code>
<p>
Inheritance diagram for sc::IntCoor<p><center><img src="class_sc__IntCoor_inherit_graph.gif" border="0" usemap="#sc::IntCoor_inherit_map" alt="Inheritance graph"></center>
<map name="sc::IntCoor_inherit_map">
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<area href="class_sc__SumIntCoor.html" shape="rect" coords="551,347,647,366">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::IntCoor:<p><center><img src="class_sc__IntCoor_coll_graph.gif" border="0" usemap="#sc::IntCoor_coll_map" alt="Collaboration graph"></center>
<map name="sc::IntCoor_coll_map">
<area href="class_sc__SavableState.html" shape="rect" coords="21,214,122,233">
<area href="class_sc__DescribedClass.html" shape="rect" coords="14,147,129,166">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__IntCoor-members.html">List of all members.</a><table border=0 cellpadding=0 cellspacing=0>
<tr><td colspan=2><br><h2>Public Methods</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="a0" doxytag="sc::IntCoor::IntCoor"></a>
</td><td valign=bottom><b>IntCoor</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::IntCoor::IntCoor"></a>
</td><td valign=bottom><b>IntCoor</b> (const IntCoor &)</td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a2">IntCoor</a> (const char *label=0)</td></tr>
<tr><td> </td><td><font size=-1><em>This constructor takes a string containing a label for the internal coordinate.</em> <a href="#a2">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a3">IntCoor</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > &)</td></tr>
<tr><td> </td><td><font size=-1><em>The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor.</em> <a href="#a3">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a4" doxytag="sc::IntCoor::~IntCoor"></a>
virtual </td><td valign=bottom><b>~IntCoor</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a5">save_data_state</a> (<a class="el" href="class_sc__StateOut.html">StateOut</a> &)</td></tr>
<tr><td> </td><td><font size=-1><em>Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">StateIn</a> CTOR initializes them.</em> <a href="#a5">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::IntCoor::label"></a>
virtual const char* </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a6">label</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the string containing the label for the internal coordinate.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::IntCoor::value"></a>
virtual double </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a7">value</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the value of the coordinate in atomic units or radians.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::IntCoor::set_value"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a8">set_value</a> (double)</td></tr>
<tr><td> </td><td><font size=-1><em>Sets the value of the coordinate in atomic units or radians.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::IntCoor::preferred_value"></a>
virtual double </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a9">preferred_value</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the value of the coordinate in more familiar units.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::IntCoor::ctype"></a>
virtual const char* </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a10">ctype</a> () const=0</td></tr>
<tr><td> </td><td><font size=-1><em>Returns a string representation of the type of coordinate this is.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::IntCoor::print"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a11">print</a> (std::ostream &o=ExEnv::out0()) const</td></tr>
<tr><td> </td><td><font size=-1><em>Print information about the coordinate.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::IntCoor::print_details"></a>
virtual void </td><td valign=bottom><b>print_details</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Molecule.html">Molecule</a> > &, std::ostream &=ExEnv::out0()) const</td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::IntCoor::force_constant"></a>
virtual double </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a13">force_constant</a> (<a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Molecule.html">Molecule</a> > &)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the value of the force constant associated with this coordinate.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::IntCoor::update_value"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a14">update_value</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Molecule.html">Molecule</a> > &)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Recalculate the value of the coordinate.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::IntCoor::bmat"></a>
virtual void </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a15">bmat</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Molecule.html">Molecule</a> > &,<a class="el" href="class_sc__RefSCVector.html">RefSCVector</a> &bmat, double coef=1.0)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Fill in a row the the B matrix.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>virtual int </td><td valign=bottom><a class="el" href="class_sc__IntCoor.html#a16">equivalent</a> (<a class="el" href="class_sc__Ref.html">Ref</a>< IntCoor > &)=0</td></tr>
<tr><td> </td><td><font size=-1><em>Test to see if this internal coordinate is equivalent to that one.</em> <a href="#a16">More...</a><em></em></font><br><br></td></tr>
<tr><td colspan=2><br><h2>Protected Attributes</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="n0" doxytag="sc::IntCoor::label_"></a>
char* </td><td valign=bottom><b>label_</b></td></tr>
<tr><td nowrap align=right valign=top><a name="n1" doxytag="sc::IntCoor::value_"></a>
double </td><td valign=bottom><b>value_</b></td></tr>
<tr><td colspan=2><br><h2>Static Protected Attributes</h2></td></tr>
<tr><td nowrap align=right valign=top><a name="q0" doxytag="sc::IntCoor::bohr_conv"></a>
double </td><td valign=bottom><b>bohr_conv</b></td></tr>
<tr><td nowrap align=right valign=top><a name="q1" doxytag="sc::IntCoor::radian_conv"></a>
double </td><td valign=bottom><b>radian_conv</b></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__IntCoor.html">IntCoor</a> abstract class describes an internal coordinate of a molecule.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a2" doxytag="sc::IntCoor::IntCoor"></a><p>
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<td nowrap valign="top"><b>
sc::IntCoor::IntCoor (
</b></td>
<td valign="bottom"><b>
const char * <em>label</em> = 0 )
</b></td>
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</td>
<td>
<p>
This constructor takes a string containing a label for the internal coordinate.
<p>
The string is copied. </td>
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<a name="a3" doxytag="sc::IntCoor::IntCoor"></a><p>
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sc::IntCoor::IntCoor (
</b></td>
<td valign="bottom"><b>
const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__KeyVal.html">KeyVal</a> > & )
</b></td>
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<td>
<p>
The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor.
<p>
<dl compact>
<p>
<dt><code>label</code><dd> A label for the coordinate using only to identify the coordinate to the user in printouts. The default is no label.
<p>
<dt><code>value</code><dd> A value for the coordinate. In the way that coordinates are usually used, the default is to compute a value from the cartesian coordinates in a <a class="el" href="class_sc__Molecule.html">Molecule</a> object.
<p>
<dt><code>unit</code><dd> The unit in which the value is given. This can be bohr, anstrom, radian, and degree. The default is bohr for lengths and radian for angles.
<p>
</dl>
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<hr><h2>Member Function Documentation</h2>
<a name="a16" doxytag="sc::IntCoor::equivalent"></a><p>
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int sc::IntCoor::equivalent (
</b></td>
<td valign="bottom"><b>
<a class="el" href="class_sc__Ref.html">Ref</a>< IntCoor > & )<code> [pure virtual]</code>
</b></td>
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</table>
</td>
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<table cellspacing=5 cellpadding=0 border=0>
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<td>
</td>
<td>
<p>
Test to see if this internal coordinate is equivalent to that one.
<p>
The definition of equivalence is left up to the individual coordinates.
<p>
Reimplemented in <a class="el" href="class_sc__SumIntCoor.html#a14">sc::SumIntCoor</a>, and <a class="el" href="class_sc__SimpleCo.html#a16">sc::SimpleCo</a>. </td>
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<a name="a5" doxytag="sc::IntCoor::save_data_state"></a><p>
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void sc::IntCoor::save_data_state (
</b></td>
<td valign="bottom"><b>
<a class="el" href="class_sc__StateOut.html">StateOut</a> & <em>s</em> )<code> [virtual]</code>
</b></td>
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</td>
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<td>
</td>
<td>
<p>
Save the base classes (with save_data_state) and the members in the same order that the <a class="el" href="class_sc__StateIn.html">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="class_sc__SavableState.html#a5">sc::SavableState</a>.
<p>
Reimplemented in <a class="el" href="class_sc__SumIntCoor.html#a4">sc::SumIntCoor</a>, and <a class="el" href="class_sc__SimpleCo.html#a6">sc::SimpleCo</a>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="coor_h-source.html">coor.h</a></ul>
<hr>
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