NAME

       sc::IntegrationWeight - An abstract base class for computing grid weights.

SYNOPSIS

       #include <integrator.h>

       Inherits sc::SavableState.

       Inherited by sc::BeckeIntegrationWeight.

   Public Member Functions
       IntegrationWeight (const Ref< KeyVal > &)
       IntegrationWeight (StateIn &)
       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 test (int icenter, SCVector3 &point)
       void test ()
       virtual void init (const Ref< Molecule > &, double tolerance)
           Initialize the integration weight object.
       virtual void done ()
           Called when finished with the integration weight object.
       virtual double w (int center, SCVector3 &point, double *grad_w=0)=0
           Computes the weight for a given center at a given point in space.

       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.
       virtual void print (std::ostream &=ExEnv::out0()) const
           Print the object.

       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.

   Protected Member Functions
       void fd_w (int icenter, SCVector3 &point, double *fd_grad_w)

       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
       Ref< Molecule > mol_
       double tol_

   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)

Detailed Description

       An abstract base class for computing grid weights.

Member Function Documentation

   virtual void sc::IntegrationWeight::done () [virtual]
       Called when finished with the integration weight object.

       Reimplemented in sc::BeckeIntegrationWeight.

   virtual void sc::IntegrationWeight::init (const Ref< Molecule > &, double tolerance) [virtual]
       Initialize the integration weight object.

       Reimplemented in sc::BeckeIntegrationWeight.

   void sc::IntegrationWeight::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.

   virtual double sc::IntegrationWeight::w (int center, SCVector3 & point, double * grad_w = 0)
       [pure virtual]
       Computes the weight for a given center at a given point in space. Derivatives of the
       weigth with respect to nuclear coordinates are optionally returned in grad_w. This must be
       called after init, but before done. It must also be thread-safe.

       Implemented in sc::BeckeIntegrationWeight.

Author

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