NAME

       sc::SumIntCoor - SumIntCoor is used to construct linear combinations of internal
       coordinates.

SYNOPSIS

       #include <coor.h>

       Inherits sc::IntCoor.

   Public Member Functions
       SumIntCoor (StateIn &)
       SumIntCoor (const char *)
           This constructor takes a string containing a label for this coordinate.
       SumIntCoor (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.
       int n ()
           Returns the number of coordinates in this linear combination.
       void add (Ref< IntCoor > &, double coef)
           Add a coordinate to the linear combination.
       void normalize ()
           This function normalizes all the coefficients.
       double preferred_value () const
           Returns the value of the coordinate in a.u. and radians.
       const char * ctype () const
           Always returns ``SUM''.
       void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const
           Print the individual coordinates in the sum with their coefficients.
       double force_constant (Ref< Molecule > &)
           Returns the weighted sum of the individual force constants.
       void update_value (const Ref< Molecule > &)
           Recalculate the value of the coordinate.
       void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)
           Fill in a row the the B matrix.
       int equivalent (Ref< IntCoor > &)
           Always returns 0.

   Additional Inherited Members

Detailed Description

       SumIntCoor is used to construct linear combinations of internal coordinates.

       The following is a sample ParsedKeyVal input for a SumIntCoor object:

         sumintcoor<SumIntCoor>: (
           coor: [
             <StreSimpleCo>:( atoms = [ 1 2 ] )
             <StreSimpleCo>:( atoms = [ 2 3 ] )
             ]
           coef = [ 1.0 1.0 ]
           )

Constructor & Destructor Documentation

   sc::SumIntCoor::SumIntCoor (const Ref< KeyVal > &)
       The KeyVal constructor.

       coor
           A vector of IntCoor objects that define the summed coordinates.

       coef
           A vector of floating point numbers that gives the coefficients of the summed
           coordinates.

Member Function Documentation

   void sc::SumIntCoor::add (Ref< IntCoor > &, double coef)
       Add a coordinate to the linear combination. coef is the coefficient for the added
       coordinate.

   void sc::SumIntCoor::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::IntCoor.

Author

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