NAME

       sc::SetIntCoor - The SetIntCoor class describes a set of internal coordinates.

SYNOPSIS

       #include <coor.h>

       Inherits sc::SavableState.

   Public Member Functions
       SetIntCoor (StateIn &)
       SetIntCoor (const Ref< KeyVal > &)
           The KeyVal constructor.
       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.
       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.
       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.

   Additional Inherited Members

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 $i$ for $0  i < n$, 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.

Author

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