# sc_PointGroup - Man Page

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 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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