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

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 char *)
       This constructor	takes a	string containing the Schoenflies symbol of
       the point group as its only argument.

   sc::PointGroup::PointGroup (const char *, SymmetryOperation &)
       Like the	above, but this	constructor also takes a frame of reference as
       an argument.

   sc::PointGroup::PointGroup (const char *, SymmetryOperation &, const
       SCVector3 &)
       Like the	above, but this	constructor also takes a point of origin as an
       argument.

   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
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Mon Jul	3 2017		     sc::PointGroup(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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