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sc::PointGroup(3)		      MPQC		       sc::PointGroup(3)

NAME
     sc::PointGroup  - The PointGroup class is really a place holder for a Char-
     acterTable.

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.
     virtual void save_data_state (StateOut &)
	 Save the base classes (with save_data_state) and  the	members  in  the
	 same order that the StateIn CTOR initializes them.

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

     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 *object-
	 name, 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  ma-
     trices,  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,  sym-
     metry_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 symme-
     try_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 symme-
     try_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
     Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1			 Thu Sep 3 2026 	       sc::PointGroup(3)
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