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sc::PointGroup Class Reference The PointGroup class is really a place holder for a CharacterTable. More... #include <pointgrp.h> Inheritance diagram for sc::PointGroup: [legend]Collaboration diagram for sc::PointGroup: [legend]List of all members. Public Methods   PointGroup ()   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. More...   PointGroup (StateIn &)   PointGroup (const PointGroup &)   PointGroup (const Ref< PointGroup > &)   ~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. More... void  print (std::ostream &o=ExEnv::out0()) const   Print the object. 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::save_data_state (  StateOut &    so )  [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: pointgrp.h