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| BEMSolvent (const Ref< KeyVal > &) |
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void | init () |
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void | done (int clear_surface=1) |
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int | ncharge () |
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Ref< Molecule > | solvent () |
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double | solvent_density () |
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double ** | alloc_charge_positions () |
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void | free_charge_positions (double **a) |
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double ** | alloc_normals () |
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void | free_normals (double **a) |
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double * | alloc_efield_dot_normals () |
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void | free_efield_dot_normals (double *a) |
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double * | alloc_charges () |
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void | free_charges (double *a) |
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void | charge_positions (double **) |
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void | normals (double **) |
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void | compute_charges (double *efield_dot_normals, double *charge) |
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void | normalize_charge (double enclosed_charge, double *charges) |
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double | nuclear_charge_interaction_energy (double *nuclear_charge, double **charge_positions, double *charge) |
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double | nuclear_interaction_energy (double **charge_positions, double *charge) |
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double | self_interaction_energy (double **charge_positions, double *charge) |
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double | polarization_charge (double *charge) |
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double | area () const |
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double | volume () const |
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double | computed_enclosed_charge () const |
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double | disp () |
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double | rep () |
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double | disprep () |
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void | init_system_matrix () |
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Ref< TriangulatedImplicitSurface > | surface () const |
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Ref< SCMatrixKit > | matrixkit () |
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| DescribedClass (const DescribedClass &) |
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DescribedClass & | operator= (const DescribedClass &) |
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ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
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const char * | class_name () const |
| Return the name of the object's exact type.
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int | class_version () const |
| Return the version of the class.
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virtual void | print (std::ostream &=ExEnv::out0()) const |
| Print the object.
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Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. More...
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size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More...
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int | lock_ptr () const |
| Lock this object.
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int | unlock_ptr () const |
| Unlock this object.
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void | use_locks (bool inVal) |
| start and stop using locks on this object
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refcount_t | nreference () const |
| Return the reference count.
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refcount_t | reference () |
| Increment the reference count and return the new count.
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refcount_t | dereference () |
| Decrement the reference count and return the new count.
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int | managed () const |
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void | unmanage () |
| Turn off the reference counting mechanism for this object. More...
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