MPQC  3.0.0-alpha
sc::PointGroup Class Reference

The PointGroup class is really a place holder for a CharacterTable. More...

#include <math/symmetry/pointgrp.h>

Inheritance diagram for sc::PointGroup:
sc::SavableState sc::DescribedClass sc::RefCount

Public Member Functions

 PointGroup (std::string)
 This constructor takes a string containing the Schoenflies symbol of the point group as its only argument.
 
 PointGroup (std::string, SymmetryOperation &)
 Like the above, but this constructor also takes a frame of reference as an argument.
 
 PointGroup (std::string, 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. More...
 
 PointGroup (StateIn &)
 
 PointGroup (const PointGroup &)
 
 PointGroup (const Ref< PointGroup > &)
 
PointGroupoperator= (const PointGroup &)
 
int order () const
 returns the order of the point group
 
bool equiv (const Ref< PointGroup > &, double tol=1.0e-6) const
 Returns true if the point groups are equivalent, false otherwise.
 
CharacterTable char_table () const
 Returns the CharacterTable for this point group.
 
std::string symbol () const
 Returns the Schoenflies symbol for this point group.
 
SymmetryOperationsymm_frame ()
 Returns the frame of reference for this point group.
 
const SymmetryOperationsymm_frame () const
 A const version of the above.
 
SCVector3origin ()
 Returns the origin of the symmetry frame.
 
const SCVector3origin () const
 
void set_symbol (std::string)
 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. More...
 
void print (std::ostream &o=ExEnv::out0()) const
 Print the object.
 
- Public Member Functions inherited from sc::SavableState
SavableStateoperator= (const SavableState &)
 
void save_state (StateOut &)
 Save the state of the object as specified by the StateOut object. More...
 
void save_object_state (StateOut &)
 This can be used for saving state when the exact type of the object is known for both the save and the restore. More...
 
virtual void save_vbase_state (StateOut &)
 Save the virtual bases for the object. More...
 
- Public Member Functions inherited from sc::DescribedClass
 DescribedClass (const DescribedClass &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_desc () const MPQC__NOEXCEPT
 This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
 
const char * class_name () const
 Return the name of the object's exact type.
 
int class_version () const
 Return the version of the class.
 
Ref< DescribedClassref ()
 Return this object wrapped up in a Ref smart pointer. More...
 
- Public Member Functions inherited from sc::RefCount
size_t identifier () const
 Return the unique identifier for this object that can be compared for different objects of different types. More...
 
int lock_ptr () const
 Lock this object.
 
int unlock_ptr () const
 Unlock this object.
 
void use_locks (bool inVal)
 start and stop using locks on this object
 
refcount_t nreference () const
 Return the reference count.
 
refcount_t reference ()
 Increment the reference count and return the new count.
 
refcount_t dereference ()
 Decrement the reference count and return the new count.
 
int managed () const
 
void unmanage ()
 Turn off the reference counting mechanism for this object. More...
 

Additional Inherited Members

- Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
 
static SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)
 
- Protected Member Functions inherited from sc::SavableState
 SavableState (const SavableState &)
 
 SavableState (StateIn &)
 Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More...
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

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

◆ PointGroup()

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

◆ save_data_state()

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.


The documentation for this class was generated from the following file:

Generated at Sun Jan 26 2020 23:24:09 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.