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.

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 ] ] )

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.