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sc::SetIntCoor Class Reference The SetIntCoor class describes a set of internal coordinates. More... #include <coor.h> Inheritance diagram for sc::SetIntCoor: [legend]Collaboration diagram for sc::SetIntCoor: [legend]List of all members. Public Methods   SetIntCoor ()   SetIntCoor (StateIn &)   SetIntCoor (const Ref< KeyVal > &)   The KeyVal constructor. More... virtual  ~SetIntCoor () 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. More... void  add (const Ref< IntCoor > &)   Adds an internal coordinate to the set. void  add (const Ref< SetIntCoor > &)   Adds all the elements of another set to this one. void  pop ()   Removes the last coordinate from this set. void  clear ()   Removes all coordinates from the set. int  n () const   Returns the number of coordinates in the set. Ref< IntCoor >  coor (int i) const   Returns a reference to the i'th coordinate in the set. virtual void  fd_bmat (const Ref< Molecule > &, RefSCMatrix &)   Compute the B matrix by finite displacements. virtual void  bmat (const Ref< Molecule > &, RefSCMatrix &)   Compute the B matrix the old-fashioned way. virtual void  guess_hessian (Ref< Molecule > &, RefSymmSCMatrix &)   Create an approximate Hessian for this set of coordinates. More... virtual void  print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const   Print the coordinates in the set. virtual void  update_values (const Ref< Molecule > &)   Recalculate the values of the internal coordinates in the set. virtual void  values_to_vector (const RefSCVector &)   Copy the values of the internal coordinates to a vector. Detailed Description The SetIntCoor class describes a set of internal coordinates. It can automatically generate these coordinates using a integral coordinate generator object (see the IntCoorGen class) or the internal coordinates can be explicity given. The following is a sample ParsedKeyVal input for a SetIntCoor object. setintcoor<SetIntCoor>: [ <SumIntCoor>: ( coor: [ <StreSimpleCo>:( atoms = [ 1 2 ] ) <StreSimpleCo>:( atoms = [ 2 3 ] ) ] coef = [ 1.0 1.0 ] ) <BendSimpleCo>:( atoms = [ 1 2 3 ] ) ] Constructor & Destructor Documentation sc::SetIntCoor::SetIntCoor (  const Ref< KeyVal > &    )    The KeyVal constructor. generator A IntCoorGen object that will be used to generate the internal coordinates. i A sequence of integer keywords, all for , can be assigned to IntCoor objects. Member Function Documentation virtual void sc::SetIntCoor::guess_hessian (  Ref< Molecule > &   , RefSymmSCMatrix &    )  [virtual]   Create an approximate Hessian for this set of coordinates. This Hessian is a symmetric matrix whose i'th diagonal is the force constant for the i'th coordinate in the set. void sc::SetIntCoor::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: coor.h