MPQC  3.0.0-alpha
sc::BEMSolvent Class Reference
Inheritance diagram for sc::BEMSolvent:
sc::DescribedClass sc::RefCount

Public Member Functions

 BEMSolvent (const Ref< KeyVal > &)
 
void init ()
 
void done (int clear_surface=1)
 
int ncharge ()
 
Ref< Moleculesolvent ()
 
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< TriangulatedImplicitSurfacesurface () const
 
Ref< SCMatrixKitmatrixkit ()
 
- Public Member Functions inherited from sc::DescribedClass
 DescribedClass (const DescribedClass &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_desc () const MPQC__NOEXCEPT
 This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
 
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< DescribedClassref ()
 Return this object wrapped up in a Ref smart pointer. More...
 
- 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. More...
 
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
 
void unmanage ()
 Turn off the reference counting mechanism for this object. More...
 

Additional Inherited Members

- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

The documentation for this class was generated from the following file:

Generated at Sun Jan 26 2020 23:24:03 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.