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