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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. 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. virtual void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. 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. virtual void print (std::ostream &=ExEnv::out0()) const Print the object. 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. Additional Inherited Members 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 &) 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::print (std::ostream & = ExEnv::out0()) const [virtual] Print the object. Reimplemented from sc::DescribedClass. 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 Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::PointGroup(3)
NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author
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