NAME

       sc::PointGroup - The PointGroup class is really a place holder for a CharacterTable.

SYNOPSIS

       #include <pointgrp.h>

       Inherits sc::SavableState.

   Public Member Functions
       PointGroup (const char *)
           This constructor takes a string containing the Schoenflies symbol of the point group
           as its only argument.
       PointGroup (const char *, SymmetryOperation &)
           Like the above, but this constructor also takes a frame of reference as an argument.
       PointGroup (const char *, SymmetryOperation &, const SCVector3 &)
           Like the above, but this constructor also takes a point of origin as an argument.
       PointGroup (const Ref< KeyVal > &)
           The PointGroup KeyVal constructor looks for three keywords: symmetry, symmetry_frame,
           and origin.
       PointGroup (StateIn &)
       PointGroup (const PointGroup &)
       PointGroup (const Ref< PointGroup > &)
       PointGroup & operator= (const PointGroup &)
       int equiv (const Ref< PointGroup > &, double tol=1.0e-6) const
           Returns 1 if the point groups are equivalent, 0 otherwise.
       CharacterTable char_table () const
           Returns the CharacterTable for this point group.
       const char * symbol () const
           Returns the Schoenflies symbol for this point group.
       SymmetryOperation & symm_frame ()
           Returns the frame of reference for this point group.
       const SymmetryOperation & symm_frame () const
           A const version of the above.
       SCVector3 & origin ()
           Returns the origin of the symmetry frame.
       const SCVector3 & origin () const
       void set_symbol (const char *)
           Sets (or resets) the Schoenflies symbol.
       void save_data_state (StateOut &so)
           Save the base classes (with save_data_state) and the members in the same order that
           the StateIn CTOR initializes them.
       void print (std::ostream &o=ExEnv::out0()) const
           Print the object.

   Additional Inherited Members

Detailed Description

       The PointGroup class is really a place holder for a CharacterTable.

       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.

Constructor & Destructor Documentation

   sc::PointGroup::PointGroup (const Ref< KeyVal > &)
       The PointGroup KeyVal constructor looks for three keywords: symmetry, symmetry_frame, and
       origin. 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.

       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:

       pointgrp<PointGroup>: (
         symmetry = 'c2v'
       )

       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:

       pointgrp<PointGroup>: (
         symmetry = 'c2v'
         symmetry_frame = [
           [ 0 0 1 ]
           [ 0 1 0 ]
           [ 1 0 0 ]
         ]
       )

Member Function Documentation

   void sc::PointGroup::save_data_state (StateOut &) [virtual]
       Save the base classes (with save_data_state) and the members in the same order that the
       StateIn CTOR initializes them. This must be implemented by the derived class if the class
       has data.

       Reimplemented from sc::SavableState.

Author

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