sc::BEMSolvent Class Reference
List of all members.
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 () |
The documentation for this class was generated from the following file: