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.

       Public Member Functions inherited from sc::SavableState
       SavableState & operator= (const SavableState &)
       void save_state (StateOut &)
           Save the state of the object as specified by the StateOut object.
       void save_object_state (StateOut &)
           This can be used for saving state when the exact type of the object is known for both
           the save and the restore.
       virtual void save_vbase_state (StateOut &)
           Save the virtual bases for the object.

       Public Member Functions inherited from sc::DescribedClass
       DescribedClass (const DescribedClass &)
       DescribedClass & operator= (const DescribedClass &)
       ClassDesc * class_desc () const  throw ()
           This returns the unique pointer to the ClassDesc corresponding to the given type_info
           object.
       const char * class_name () const
           Return the name of the object's exact type.
       int class_version () const
           Return the version of the class.

       Public Member Functions inherited from sc::RefCount
       int lock_ptr () const
           Lock this object.
       int unlock_ptr () const
           Unlock this object.
       void use_locks (bool inVal)
           start and stop using locks on this object
       refcount_t nreference () const
           Return the reference count.
       refcount_t reference ()
           Increment the reference count and return the new count.
       refcount_t dereference ()
           Decrement the reference count and return the new count.
       int managed () const
       void unmanage ()
           Turn off the reference counting mechanism for this object.
       int managed () const
           Return 1 if the object is managed. Otherwise return 0.

       Public Member Functions inherited from sc::Identity
       Identifier identifier ()
           Return the Identifier for this argument.

   Additional Inherited Members
       Static Public Member Functions inherited from sc::SavableState
       static void save_state (SavableState *s, StateOut &)
       static SavableState * restore_state (StateIn &si)
           Restores objects saved with save_state.
       static SavableState * key_restore_state (StateIn &si, const char *keyword)
           Like restore_state, but keyword is used to override values while restoring.
       static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char
           *keyword=0)

       Protected Member Functions inherited from sc::SavableState
       SavableState (const SavableState &)
       SavableState (StateIn &)
           Each derived class StateIn CTOR handles the restore corresponding to calling
           save_object_state, save_vbase_state, and save_data_state listed above.

       Protected Member Functions inherited from sc::RefCount
       RefCount (const RefCount &)
       RefCount & operator= (const RefCount &)

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::print (std::ostream & = ExEnv::out0()) const [virtual]
       Print the object.

       Reimplemented from sc::DescribedClass.

   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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