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 ()
Author
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