sc_PointGroup - Man Page

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.

Public Member Functions inherited from sc::SavableState
SavableState & operator= (const SavableState &)
void save_state (StateOut &)
Save the state of the object as specified by the StateOut object.
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.
virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object.

Public Member Functions inherited from sc::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const  throw ()
This returns the unique pointer to the ClassDesc corresponding to the given type_info object.
const char * class_name () const
Return the name of the object's exact type.
int class_version () const
Return the version of the class.

Public Member Functions inherited from sc::RefCount
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.
int managed () const
Return 1 if the object is managed. Otherwise return 0.

Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.

Static Public Member Functions inherited from sc::SavableState

static void save_state (SavableState *s, StateOut &)
static SavableState * restore_state (StateIn &si)
Restores objects saved with save_state.
static SavableState * key_restore_state (StateIn &si, const char *keyword)
Like restore_state, but keyword is used to override values while restoring.
static SavableState * dir_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.

Protected Member Functions inherited from sc::RefCount
RefCount (const RefCount &)
RefCount & operator= (const RefCount &)

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 ]
  ]
)

Print the object.

Reimplemented from sc::DescribedClass.

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.