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<hr><h1>sc::PointGroup Class Reference</h1>The <a class="el" href="class_sc__PointGroup.html">PointGroup</a> class is really a place holder for a <a class="el" href="class_sc__CharacterTable.html">CharacterTable</a>.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="pointgrp_h-source.html">pointgrp.h</a>></code>
<p>
Inheritance diagram for sc::PointGroup<p><center><img src="class_sc__PointGroup_inherit_graph.gif" border="0" usemap="#sc::PointGroup_inherit_map" alt="Inheritance graph"></center>
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<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>Collaboration diagram for sc::PointGroup:<p><center><img src="class_sc__PointGroup_coll_graph.gif" border="0" usemap="#sc::PointGroup_coll_map" alt="Collaboration graph"></center>
<map name="sc::PointGroup_coll_map">
<area href="class_sc__SavableState.html" shape="rect" coords="21,222,122,241">
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<area href="class_sc__SymmetryOperation.html" shape="rect" coords="261,222,402,241">
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<center><font size="2">[<a href="graph_legend.html">legend</a>]</font></center><a href="class_sc__PointGroup-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::PointGroup::PointGroup"></a>
</td><td valign=bottom><b>PointGroup</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a1" doxytag="sc::PointGroup::PointGroup"></a>
</td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a1">PointGroup</a> (const char *)</td></tr>
<tr><td> </td><td><font size=-1><em>This constructor takes a string containing the Schoenflies symbol of the point group as its only argument.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a2" doxytag="sc::PointGroup::PointGroup"></a>
</td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a2">PointGroup</a> (const char *,<a class="el" href="class_sc__SymmetryOperation.html">SymmetryOperation</a> &)</td></tr>
<tr><td> </td><td><font size=-1><em>Like the above, but this constructor also takes a frame of reference as an argument.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a3" doxytag="sc::PointGroup::PointGroup"></a>
</td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a3">PointGroup</a> (const char *,<a class="el" href="class_sc__SymmetryOperation.html">SymmetryOperation</a> &,const SCVector3 &)</td></tr>
<tr><td> </td><td><font size=-1><em>Like the above, but this constructor also takes a point of origin as an argument.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top> </td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a4">PointGroup</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__PointGroup.html">PointGroup</a> <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor looks for three keywords: symmetry, symmetry_frame, and origin.</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::PointGroup::PointGroup"></a>
</td><td valign=bottom><b>PointGroup</b> (<a class="el" href="class_sc__StateIn.html">StateIn</a> &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a6" doxytag="sc::PointGroup::PointGroup"></a>
</td><td valign=bottom><b>PointGroup</b> (const PointGroup &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a7" doxytag="sc::PointGroup::PointGroup"></a>
</td><td valign=bottom><b>PointGroup</b> (const <a class="el" href="class_sc__Ref.html">Ref</a>< PointGroup > &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a8" doxytag="sc::PointGroup::~PointGroup"></a>
</td><td valign=bottom><b>~PointGroup</b> ()</td></tr>
<tr><td nowrap align=right valign=top><a name="a9" doxytag="sc::PointGroup::operator="></a>
PointGroup& </td><td valign=bottom><b>operator=</b> (const PointGroup &)</td></tr>
<tr><td nowrap align=right valign=top><a name="a10" doxytag="sc::PointGroup::equiv"></a>
int </td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a10">equiv</a> (const <a class="el" href="class_sc__Ref.html">Ref</a>< PointGroup > &, double tol=1.0e-6) const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns 1 if the point groups are equivalent, 0 otherwise.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a11" doxytag="sc::PointGroup::char_table"></a>
<a class="el" href="class_sc__CharacterTable.html">CharacterTable</a> </td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a11">char_table</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the <a class="el" href="class_sc__CharacterTable.html">CharacterTable</a> for this point group.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a12" doxytag="sc::PointGroup::symbol"></a>
const char* </td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a12">symbol</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the Schoenflies symbol for this point group.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a13" doxytag="sc::PointGroup::symm_frame"></a>
<a class="el" href="class_sc__SymmetryOperation.html">SymmetryOperation</a>& </td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a13">symm_frame</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the frame of reference for this point group.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a14" doxytag="sc::PointGroup::symm_frame"></a>
const <a class="el" href="class_sc__SymmetryOperation.html">SymmetryOperation</a>& </td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a14">symm_frame</a> () const</td></tr>
<tr><td> </td><td><font size=-1><em>A const version of the above.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a15" doxytag="sc::PointGroup::origin"></a>
SCVector3& </td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a15">origin</a> ()</td></tr>
<tr><td> </td><td><font size=-1><em>Returns the origin of the symmetry frame.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a16" doxytag="sc::PointGroup::origin"></a>
const SCVector3& </td><td valign=bottom><b>origin</b> () const</td></tr>
<tr><td nowrap align=right valign=top><a name="a17" doxytag="sc::PointGroup::set_symbol"></a>
void </td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a17">set_symbol</a> (const char *)</td></tr>
<tr><td> </td><td><font size=-1><em>Sets (or resets) the Schoenflies symbol.</em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top>void </td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a18">save_data_state</a> (<a class="el" href="class_sc__StateOut.html">StateOut</a> &so)</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="#a18">More...</a><em></em></font><br><br></td></tr>
<tr><td nowrap align=right valign=top><a name="a19" doxytag="sc::PointGroup::print"></a>
void </td><td valign=bottom><a class="el" href="class_sc__PointGroup.html#a19">print</a> (std::ostream &o=ExEnv::out0()) const</td></tr>
<tr><td> </td><td><font size=-1><em>Print the object.</em></font><br><br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
The <a class="el" href="class_sc__PointGroup.html">PointGroup</a> class is really a place holder for a <a class="el" href="class_sc__CharacterTable.html">CharacterTable</a>.
<p>
It contains a string representation of the Schoenflies symbol of a point group, a frame of reference for the symmetry operation transformation matrices, and a point of origin. The origin is not respected by the symmetry operations, so if you want to use a point group with a nonzero origin, first translate all your coordinates to the origin and then set the origin to zero.
<p>
<hr><h2>Constructor & Destructor Documentation</h2>
<a name="a4" doxytag="sc::PointGroup::PointGroup"></a><p>
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<td nowrap valign="top"><b>
sc::PointGroup::PointGroup (
</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>
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</td>
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<td>
<p>
The <a class="el" href="class_sc__PointGroup.html">PointGroup</a> <a class="el" href="class_sc__KeyVal.html">KeyVal</a> constructor looks for three keywords: symmetry, symmetry_frame, and origin.
<p>
symmetry is a string containing the Schoenflies symbol of the point group. origin is an array of doubles which gives the x, y, and z coordinates of the origin of the symmetry frame. symmetry_frame is a 3 by 3 array of arrays of doubles which specify the principal axes for the transformation matrices as a unitary rotation.
<p>
For example, a simple input which will use the default origin and symmetry_frame ((0,0,0) and the unit matrix, respectively), might look like this:
<p>
<pre>
pointgrp<<a class="el" href="class_sc__PointGroup.html">PointGroup</a>>: (
symmetry = "c2v"
)
</pre>
<p>
By default, the principal rotation axis is taken to be the z axis. If you already have a set of coordinates which assume that the rotation axis is the x axis, then you'll have to rotate your frame of reference with symmetry_frame:
<p>
<pre>
pointgrp<<a class="el" href="class_sc__PointGroup.html">PointGroup</a>>: (
symmetry = "c2v"
symmetry_frame = [
[ 0 0 1 ]
[ 0 1 0 ]
[ 1 0 0 ]
]
)
</pre> </td>
</tr>
</table>
<hr><h2>Member Function Documentation</h2>
<a name="a18" doxytag="sc::PointGroup::save_data_state"></a><p>
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<td nowrap valign="top"><b>
void sc::PointGroup::save_data_state (
</b></td>
<td valign="bottom"><b>
<a class="el" href="class_sc__StateOut.html">StateOut</a> & <em>so</em> )<code> [virtual]</code>
</b></td>
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</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>. </td>
</tr>
</table>
<hr>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="pointgrp_h-source.html">pointgrp.h</a></ul>
<hr>
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