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 ()

   Additional Inherited Members

Author

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