BALL::SLICKEnergy Class Reference
#include <BALL/SCORING/FUNCTIONS/slickEnergy.h>
Inheritance diagram for BALL::SLICKEnergy:
Classes | |
| struct | Default |
| struct | Option |
Public Member Functions | |
Constructors and Destructors | |
| SLICKEnergy () | |
| SLICKEnergy (Molecule &protein, Molecule &ligand) | |
| SLICKEnergy (Molecule &protein, Molecule &ligand, const Options &options) | |
| SLICKEnergy (const SLICKEnergy &slick) | |
| virtual | ~SLICKEnergy () |
Assignment | |
| const SLICKEnergy & | operator= (const SLICKEnergy &slick) |
| virtual void | clear () |
Setup Methods | |
| virtual bool | specificSetup () throw () |
Accessors specific to the SLICKEnergy scoring function | |
| double | getCHPIScore () const |
| double | getHydrogenBondScore () const |
| double | getVDWScore () const |
| double | getPolarSolvationScore () const |
| double | getNonpolarSolvationScore () const |
Private Member Functions | |
| void | registerComponents_ () |
Detailed Description
SLICKEnergy scoring function { Definition:} {BALL/SCORING/FUNCTIONS/slickEnergy.h}
Definition at line 27 of file slickEnergy.h.
Constructor & Destructor Documentation
| BALL::SLICKEnergy::SLICKEnergy | ( | ) |
Default constructor.
Construct a SLICKEnergy with a system and pointers to protein and ligand
Construct a SLICKEnergy with a system and options.
| BALL::SLICKEnergy::SLICKEnergy | ( | const SLICKEnergy & | slick | ) |
Copy constructor
| virtual BALL::SLICKEnergy::~SLICKEnergy | ( | ) | [virtual] |
Destructor
Member Function Documentation
| virtual void BALL::SLICKEnergy::clear | ( | ) | [virtual] |
Clear method.
Reimplemented from BALL::ScoringFunction.
| double BALL::SLICKEnergy::getCHPIScore | ( | ) | const |
| double BALL::SLICKEnergy::getHydrogenBondScore | ( | ) | const |
| double BALL::SLICKEnergy::getNonpolarSolvationScore | ( | ) | const |
| double BALL::SLICKEnergy::getPolarSolvationScore | ( | ) | const |
| double BALL::SLICKEnergy::getVDWScore | ( | ) | const |
| const SLICKEnergy& BALL::SLICKEnergy::operator= | ( | const SLICKEnergy & | slick | ) |
Assignment operator.
| void BALL::SLICKEnergy::registerComponents_ | ( | ) | [private] |
| virtual bool BALL::SLICKEnergy::specificSetup | ( | ) | throw () [virtual] |
Force field specific setup
Reimplemented from BALL::ScoringFunction.
