sc_PointGroup man page

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

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Info

Fri May 6 2016 Version 2.3.1 MPQC