NAME

       sc::MolEnergyConvergence

SYNOPSIS

       Inherits sc::Convergence.

   Public Member Functions
       MolEnergyConvergence (StateIn &)
       MolEnergyConvergence (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 get_grad (const Ref< Function > &)
           Set the current gradient and displacement.
       void get_x (const Ref< Function > &)
       void set_nextx (const RefSCVector &)
       int converged ()
           Return nonzero if the optimization has converged.

       Public Member Functions inherited from sc::Convergence
       Convergence (double tolerance)
       Convergence (StateIn &)
       Convergence (const Ref< KeyVal > &)
           The KeyVal constructor reads the following keywords:
       virtual void reset ()
           Set the current gradient and displacement to null.

       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 set_defaults ()

       Protected Member Functions inherited from sc::Convergence
       void check_conv (const char *heading, double val, double bound, int &pass, int &fail)
       void set_defaults ()

       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< MolecularEnergy > mole_
       int cartesian_

       Protected Attributes inherited from sc::Convergence
       RefSCVector grad_
       RefSCVector x_
       RefSCVector nextx_
       int use_max_disp_
       double max_disp_
       int use_max_grad_
       double max_grad_
       int use_rms_disp_
       double rms_disp_
       int use_rms_grad_
       double rms_grad_
       int use_graddisp_
       double graddisp_

   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)

Constructor & Destructor Documentation

   sc::MolEnergyConvergence::MolEnergyConvergence (const Ref< KeyVal > &)
       The KeyVal constructor. In addition to the keywords read by Convergence, the following
       keywords are examined:

       energy
           The MolecularEnergy object. This is required.

       cartesian
           If true, cartesian displacements and gradients will be compared to the convergence
           criteria. The default is true.

Member Function Documentation

   int sc::MolEnergyConvergence::converged () [virtual]
       Return nonzero if the optimization has converged.

       Reimplemented from sc::Convergence.

   void sc::MolEnergyConvergence::get_grad (const Ref< Function > &) [virtual]
       Set the current gradient and displacement.

       Reimplemented from sc::Convergence.

   void sc::MolEnergyConvergence::get_x (const Ref< Function > &) [virtual]
       Reimplemented from sc::Convergence.

   void sc::MolEnergyConvergence::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::Convergence.

   void sc::MolEnergyConvergence::set_nextx (const RefSCVector &) [virtual]
       Reimplemented from sc::Convergence.

Author

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