Public Member Functions

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

Public Member Functions inherited from sc::IntegrationWeight
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. virtual 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.

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.

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::IntegrationWeight
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 inherited from sc::IntegrationWeight
Ref< Molecule > mol_
double tol_

void sc::BeckeIntegrationWeight::done () [virtual]

Called when finished with the integration weight object.

Reimplemented from sc::IntegrationWeight.

void sc::BeckeIntegrationWeight::init (const Ref< Molecule > &, double tolerance) [virtual]

Initialize the integration weight object.

Reimplemented from sc::IntegrationWeight.

void sc::BeckeIntegrationWeight::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::IntegrationWeight.

double sc::BeckeIntegrationWeight::w (int center, SCVector3 & point, double * grad_w = 0) [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.

Implements sc::IntegrationWeight.