NAME

       sc::BEMSolvent

SYNOPSIS

       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 &)

Author

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