BALL::BuriedPolar Class Reference
#include <BALL/SCORING/COMPONENTS/buriedPolar.h>
Inheritance diagram for BALL::BuriedPolar:
Classes | |
| struct | Default |
| struct | Option |
Public Member Functions | |
Constructors and Destructors | |
| BuriedPolar () | |
| BuriedPolar (ScoringFunction &sf) | |
| BuriedPolar (const BuriedPolar &bp) | |
| virtual | ~BuriedPolar () |
Assignment | |
| const BuriedPolar & | operator= (const BuriedPolar &bp) |
| virtual void | clear () |
Predicates. | |
| bool | operator== (const BuriedPolar &bp) const |
Setup Methods | |
| virtual bool | setup () |
Accessors | |
| virtual double | calculateScore () |
Private Attributes | |
| std::vector< std::pair< const Atom *, const Atom * > > | possible_buried_polar_interactions_ |
| double | factor_ |
| double | r1_offset_ |
| double | r2_offset_ |
| Molecule * | bp_receptor_ |
| Molecule * | bp_ligand_ |
| bool | write_interactions_file_ |
| Size | verbosity_ |
Detailed Description
Fresno buried polar component. { Definition:} {BALL/SCORING/COMPONENTS/buriedPolar.h}
Constructor & Destructor Documentation
| BALL::BuriedPolar::BuriedPolar | ( | ) |
Default constructor.
| BALL::BuriedPolar::BuriedPolar | ( | ScoringFunction & | sf | ) |
Constructor.
| BALL::BuriedPolar::BuriedPolar | ( | const BuriedPolar & | bp | ) |
Copy constructor
| virtual BALL::BuriedPolar::~BuriedPolar | ( | ) | [virtual] |
Destructor.
Member Function Documentation
| virtual double BALL::BuriedPolar::calculateScore | ( | ) | [virtual] |
Calculates and returns the component's energy.
Reimplemented from BALL::ScoringComponent.
| virtual void BALL::BuriedPolar::clear | ( | ) | [virtual] |
Clear method.
Reimplemented from BALL::ScoringComponent.
| const BuriedPolar& BALL::BuriedPolar::operator= | ( | const BuriedPolar & | bp | ) |
Assignment.
| bool BALL::BuriedPolar::operator== | ( | const BuriedPolar & | bp | ) | const |
| virtual bool BALL::BuriedPolar::setup | ( | ) | [virtual] |
Setup method.
Reimplemented from BALL::ScoringComponent.
Member Data Documentation
Molecule* BALL::BuriedPolar::bp_ligand_ [private] |
Molecule* BALL::BuriedPolar::bp_receptor_ [private] |
double BALL::BuriedPolar::factor_ [private] |
std::vector< std::pair<const Atom*, const Atom*> > BALL::BuriedPolar::possible_buried_polar_interactions_ [private] |
double BALL::BuriedPolar::r1_offset_ [private] |
double BALL::BuriedPolar::r2_offset_ [private] |
Size BALL::BuriedPolar::verbosity_ [private] |