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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 () |
 Public Member Functions inherited from sc::DescribedClass | |
| DescribedClass (const DescribedClass &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| 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. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. | |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. | |
| 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 |
| Return 1 if the object is managed. Otherwise return 0. | |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
The documentation for this class was generated from the following file:
- src/lib/chemistry/solvent/bem.h