.TH "sc::PointGroup" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
.ad l
.nh
.SH NAME
sc::PointGroup \- The \fBPointGroup\fP class is really a place holder for a \fBCharacterTable\fP\&.  

.SH SYNOPSIS
.br
.PP
.PP
\fC#include <pointgrp\&.h>\fP
.PP
Inherits \fBsc::SavableState\fP\&.
.SS "Public Member Functions"

.in +1c
.ti -1c
.RI "\fBPointGroup\fP (const char *)"
.br
.RI "This constructor takes a string containing the Schoenflies symbol of the point group as its only argument\&. "
.ti -1c
.RI "\fBPointGroup\fP (const char *, \fBSymmetryOperation\fP &)"
.br
.RI "Like the above, but this constructor also takes a frame of reference as an argument\&. "
.ti -1c
.RI "\fBPointGroup\fP (const char *, \fBSymmetryOperation\fP &, const \fBSCVector3\fP &)"
.br
.RI "Like the above, but this constructor also takes a point of origin as an argument\&. "
.ti -1c
.RI "\fBPointGroup\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
.br
.RI "The \fBPointGroup\fP \fBKeyVal\fP constructor looks for three keywords: symmetry, symmetry_frame, and origin\&. "
.ti -1c
.RI "\fBPointGroup\fP (\fBStateIn\fP &)"
.br
.ti -1c
.RI "\fBPointGroup\fP (const \fBPointGroup\fP &)"
.br
.ti -1c
.RI "\fBPointGroup\fP (const \fBRef\fP< \fBPointGroup\fP > &)"
.br
.ti -1c
.RI "\fBPointGroup\fP & \fBoperator=\fP (const \fBPointGroup\fP &)"
.br
.ti -1c
.RI "int \fBequiv\fP (const \fBRef\fP< \fBPointGroup\fP > &, double tol=1\&.0e\-6) const"
.br
.RI "Returns 1 if the point groups are equivalent, 0 otherwise\&. "
.ti -1c
.RI "\fBCharacterTable\fP \fBchar_table\fP () const"
.br
.RI "Returns the \fBCharacterTable\fP for this point group\&. "
.ti -1c
.RI "const char * \fBsymbol\fP () const"
.br
.RI "Returns the Schoenflies symbol for this point group\&. "
.ti -1c
.RI "\fBSymmetryOperation\fP & \fBsymm_frame\fP ()"
.br
.RI "Returns the frame of reference for this point group\&. "
.ti -1c
.RI "const \fBSymmetryOperation\fP & \fBsymm_frame\fP () const"
.br
.RI "A const version of the above\&. "
.ti -1c
.RI "\fBSCVector3\fP & \fBorigin\fP ()"
.br
.RI "Returns the origin of the symmetry frame\&. "
.ti -1c
.RI "const \fBSCVector3\fP & \fBorigin\fP () const"
.br
.ti -1c
.RI "void \fBset_symbol\fP (const char *)"
.br
.RI "Sets (or resets) the Schoenflies symbol\&. "
.ti -1c
.RI "void \fBsave_data_state\fP (\fBStateOut\fP &so)"
.br
.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
.ti -1c
.RI "void \fBprint\fP (std::ostream &o=\fBExEnv::out0\fP()) const"
.br
.RI "Print the object\&. "
.in -1c
.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBPointGroup\fP class is really a place holder for a \fBCharacterTable\fP\&. 

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\&. 
.br
 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::PointGroup::PointGroup (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fBPointGroup\fP \fBKeyVal\fP 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\&.
.PP
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:
.PP
.PP
.nf

pointgrp<PointGroup>: (
  symmetry = 'c2v'
)
.fi
.PP
.PP
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:
.PP
.PP
.nf

pointgrp<PointGroup>: (
  symmetry = 'c2v'
  symmetry_frame = [
    [ 0 0 1 ]
    [ 0 1 0 ]
    [ 1 0 0 ]
  ]
)
.fi
.PP
 
.SH "Member Function Documentation"
.PP 
.SS "void sc::PointGroup::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP"

.PP
Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. This must be implemented by the derived class if the class has data\&. 
.PP
Reimplemented from \fBsc::SavableState\fP\&.

.SH "Author"
.PP 
Generated automatically by Doxygen for MPQC from the source code\&.