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.

       Public Member Functions inherited from sc::IntCoor
       IntCoor (StateIn &)
       IntCoor (const IntCoor &)
       IntCoor (const char *label=0)
           This constructor takes a string containing a label for the internal coordinate.
       IntCoor (const Ref< KeyVal > &)
           The KeyVal constructor.
       virtual const char * label () const
           Returns the string containing the label for the internal coordinate.
       virtual double value () const
           Returns the value of the coordinate in atomic units or radians.
       virtual void set_value (double)
           Sets the value of the coordinate in atomic units or radians.
       virtual void print (std::ostream &o=ExEnv::out0()) const
           Print information about the coordinate.

       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.

       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.

       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 &)

       Protected Attributes inherited from sc::IntCoor
       char * label_
       double value_

       Static Protected Attributes inherited from sc::IntCoor
       static double bohr_conv
       static double radian_conv

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::bmat (const Ref< Molecule > &, RefSCVector & bmat, double coef = 1.0)
       [virtual]
       Fill in a row the the B matrix.

       Implements sc::IntCoor.

   const char * sc::SumIntCoor::ctype () const [virtual]
       Always returns ``SUM''.

       Implements sc::IntCoor.

   int sc::SumIntCoor::equivalent (Ref< IntCoor > &) [virtual]
       Always returns 0.

       Implements sc::IntCoor.

   double sc::SumIntCoor::force_constant (Ref< Molecule > &) [virtual]
       Returns the weighted sum of the individual force constants.

       Implements sc::IntCoor.

   double sc::SumIntCoor::preferred_value () const [virtual]
       Returns the value of the coordinate in a.u. and radians.

       Reimplemented from sc::IntCoor.

   void sc::SumIntCoor::print_details (const Ref< Molecule > &, std::ostream & = ExEnv::out0())
       const [virtual]
       Print the individual coordinates in the sum with their coefficients.

       Reimplemented from sc::IntCoor.

   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.

   void sc::SumIntCoor::update_value (const Ref< Molecule > &) [virtual]
       Recalculate the value of the coordinate.

       Implements sc::IntCoor.

Author

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