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
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Version 2.3.1 Fri Feb 19 2016 sc::PointGroup(3)
