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

#include <math/symmetry/pointgrp.h>

Inheritance diagram for sc::PointGroup:

Public Member Functions
	PointGroup (std::string)
	This constructor takes a string containing the Schoenflies symbol of the point group as its only argument.

	PointGroup (std::string, SymmetryOperation &)
	Like the above, but this constructor also takes a frame of reference as an argument.

	PointGroup (std::string, 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	order () const
	returns the order of the point group

bool	equiv (const Ref< PointGroup > &, double tol=1.0e-6) const
	Returns true if the point groups are equivalent, false otherwise.

CharacterTable	char_table () const
	Returns the CharacterTable for this point group.

std::string	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 (std::string)
	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 MPQC__NOEXCEPT
	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.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer.

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.

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
	Return 1 if the object is managed. Otherwise return 0.

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

◆ PointGroup()

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

◆ print()

void sc::PointGroup::print ( std::ostream & = ExEnv::out0() ) const

virtual

Print the object.

Reimplemented from sc::DescribedClass.

◆ save_data_state()

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.

The documentation for this class was generated from the following file:

src/lib/math/symmetry/pointgrp.h