sc_BEMSolvent - Man Page



Inherits sc::DescribedClass.

Public Member Functions

BEMSolvent (const Ref< KeyVal > &)
void init ()
void done (int clear_surface=1)
int ncharge ()
Ref< Molecule > solvent ()
double solvent_density ()
double ** alloc_charge_positions ()
void free_charge_positions (double **a)
double ** alloc_normals ()
void free_normals (double **a)
double * alloc_efield_dot_normals ()
void free_efield_dot_normals (double *a)
double * alloc_charges ()
void free_charges (double *a)
void charge_positions (double **)
void normals (double **)
void compute_charges (double *efield_dot_normals, double *charge)
void normalize_charge (double enclosed_charge, double *charges)
double nuclear_charge_interaction_energy (double *nuclear_charge, double **charge_positions, double *charge)
double nuclear_interaction_energy (double **charge_positions, double *charge)
double self_interaction_energy (double **charge_positions, double *charge)
double polarization_charge (double *charge)
double area () const
double volume () const
double computed_enclosed_charge () const
double disp ()
double rep ()
double disprep ()
void init_system_matrix ()
Ref< TriangulatedImplicitSurface > surface () const
Ref< SCMatrixKit > matrixkit ()

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

Protected Member Functions inherited from sc::RefCount

RefCount (const RefCount &)
RefCount & operator= (const RefCount &)


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Thu Jan 19 2023 Version 2.3.1 MPQC