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<hr><h1>sc::SumIntCoor Class Reference</h1><a class="el" href="class_sc__SumIntCoor.html">SumIntCoor</a> is used to construct linear combinations of internal coordinates.
<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::SumIntCoor<p><center><img src="class_sc__SumIntCoor_inherit_graph.gif" border="0" usemap="#sc::SumIntCoor_inherit_map" alt="Inheritance graph"></center>
<map name="sc::SumIntCoor_inherit_map">
<area href="class_sc__IntCoor.html" shape="rect" coords="35,280,107,299">
<area href="class_sc__SavableState.html" shape="rect" coords="21,213,122,232">
<area href="class_sc__DescribedClass.html" shape="rect" coords="14,147,129,165">
<area href="class_sc__RefCount.html" shape="rect" coords="30,80,113,99">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center>Collaboration diagram for sc::SumIntCoor:<p><center><img src="class_sc__SumIntCoor_coll_graph.gif" border="0" usemap="#sc::SumIntCoor_coll_map" alt="Collaboration graph"></center>
<map name="sc::SumIntCoor_coll_map">
<area href="class_sc__IntCoor.html" shape="rect" coords="35,291,107,310">
<area href="class_sc__SavableState.html" shape="rect" coords="21,222,122,240">
<area href="class_sc__DescribedClass.html" shape="rect" coords="14,152,129,171">
<area href="class_sc__RefCount.html" shape="rect" coords="30,83,113,102">
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<area href="class_sc__Ref.html" shape="rect" coords="131,291,246,310">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__SumIntCoor-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::SumIntCoor::SumIntCoor"></a>
</td><td valign=bottom><b>SumIntCoor</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::SumIntCoor::SumIntCoor"></a>
</td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a1">SumIntCoor</a> (const char *)</td></tr>
<tr><td> </td><td><font size=-1><em>This constructor takes a string containing a label for this coordinate.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a2">SumIntCoor</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="#a2">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::SumIntCoor::~SumIntCoor"></a>
</td><td valign=bottom><b>~SumIntCoor</b> ()</td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a4">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="#a4">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a5" doxytag="sc::SumIntCoor::n"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a5">n</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the number of coordinates in this linear combination.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a6">add</a> (<a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__IntCoor.html">IntCoor</a> > &,double coef)</td></tr>
<tr><td> </td><td><font size=-1><em>Add a coordinate to the linear combination.</em> <a href="#a6">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::SumIntCoor::normalize"></a>
void </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a7">normalize</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>This function normalizes all the coefficients.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::SumIntCoor::preferred_value"></a>
double </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a8">preferred_value</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the value of the coordinate in a.u. and radians.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::SumIntCoor::ctype"></a>
const char* </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a9">ctype</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Always returns ``SUM''.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::SumIntCoor::print_details"></a>
void </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a10">print_details</a> (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> </td><td><font size=-1><em>Print the individual coordinates in the sum with their coefficients.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::SumIntCoor::force_constant"></a>
double </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a11">force_constant</a> (<a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Molecule.html">Molecule</a> > &)</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the weighted sum of the individual force constants.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::SumIntCoor::update_value"></a>
void </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a12">update_value</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__Molecule.html">Molecule</a> > &)</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="a13" doxytag="sc::SumIntCoor::bmat"></a>
void </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a13">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)</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><a name="a14" doxytag="sc::SumIntCoor::equivalent"></a>
int </td><td valign=bottom><a class="el" href="class_sc__SumIntCoor.html#a14">equivalent</a> (<a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__IntCoor.html">IntCoor</a> > &)</td></tr>
<tr><td> </td><td><font size=-1><em>Always returns 0.</em></font><br><br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
<a class="el" href="class_sc__SumIntCoor.html">SumIntCoor</a> is used to construct linear combinations of internal coordinates.
<p>
The following is a sample <a class="el" href="class_sc__ParsedKeyVal.html">ParsedKeyVal</a> input for a <a class="el" href="class_sc__SumIntCoor.html">SumIntCoor</a> object: <pre>
sumintcoor<<a class="el" href="class_sc__SumIntCoor.html">SumIntCoor</a>>: (
coor: [
<<a class="el" href="class_sc__StreSimpleCo.html">StreSimpleCo</a>>:( atoms = [ 1 2 ] )
<<a class="el" href="class_sc__StreSimpleCo.html">StreSimpleCo</a>>:( atoms = [ 2 3 ] )
]
coef = [ 1.0 1.0 ]
)
</pre>
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a2" doxytag="sc::SumIntCoor::SumIntCoor"></a><p>
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<td nowrap valign="top"><b>
sc::SumIntCoor::SumIntCoor (
</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>
</tr>
</table>
</td>
</tr>
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<td>
</td>
<td>
<p>
The <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor.
<p>
<dl compact>
<p>
<dt><code>coor</code><dd> A vector of <a class="el" href="class_sc__IntCoor.html">IntCoor</a> objects that define the summed coordinates.
<p>
<dt><code>coef</code><dd> A vector of floating point numbers that gives the coefficients of the summed coordinates.
<p>
</dl>
</td>
</tr>
</table>
<hr><h2>Member Function Documentation</h2>
<a name="a6" doxytag="sc::SumIntCoor::add"></a><p>
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<td nowrap valign="top"><b>
void sc::SumIntCoor::add (
</b></td>
<td valign="bottom"><b>
<a class="el" href="class_sc__Ref.html">Ref</a>< <a class="el" href="class_sc__IntCoor.html">IntCoor</a> > &,
</b></td>
</tr>
<tr>
<td></td>
<td><b>
double <em>coef</em> )
</b></td>
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</td>
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<td>
</td>
<td>
<p>
Add a coordinate to the linear combination.
<p>
coef is the coefficient for the added coordinate. </td>
</tr>
</table>
<a name="a4" doxytag="sc::SumIntCoor::save_data_state"></a><p>
<table width="100%" cellpadding="2" cellspacing="0" border="0">
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<td class="md">
<table cellpadding="0" cellspacing="0" border="0">
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<td nowrap valign="top"><b>
void sc::SumIntCoor::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>
</tr>
</table>
</td>
</tr>
</table>
<table cellspacing=5 cellpadding=0 border=0>
<tr>
<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__IntCoor.html#a5">sc::IntCoor</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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href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
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