sc::BEMSolvent Class Reference
Inheritance diagram for sc::BEMSolvent:
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: