#include <BALL/SCORING/COMPONENTS/metal.h>
Public Member Functions | |
Constructors and Destructors | |
ChemScoreMetal () | |
ChemScoreMetal (ForceField &force_field) | |
ChemScoreMetal (const ChemScoreMetal &csm) | |
virtual | ~ChemScoreMetal () |
Assignment | |
const ChemScoreMetal & | operator= (const ChemScoreMetal &csm) |
virtual void | clear () |
Predicates. | |
bool | operator== (const ChemScoreMetal &csm) const |
Setup Methods | |
virtual bool | setup () |
Accessors | |
virtual double | updateEnergy () |
virtual void | updateForces () |
Private Attributes | |
std::vector< std::pair< const Atom *, const Atom * > > | possible_metal_interactions_ |
double | factor_ |
double | r1_ |
double | r2_ |
ChemScore Metal component { Definition:} {BALL/MOLMEC/SLICK/chemScoreMetal.h}
Definition at line 14 of file metal.h.
BALL::ChemScoreMetal::ChemScoreMetal | ( | ) |
Default constructor.
BALL::ChemScoreMetal::ChemScoreMetal | ( | ForceField & | force_field | ) |
Constructor.
BALL::ChemScoreMetal::ChemScoreMetal | ( | const ChemScoreMetal & | csm | ) |
Copy constructor
virtual BALL::ChemScoreMetal::~ChemScoreMetal | ( | ) | [virtual] |
Destructor.
virtual void BALL::ChemScoreMetal::clear | ( | ) | [virtual] |
Clear method.
const ChemScoreMetal& BALL::ChemScoreMetal::operator= | ( | const ChemScoreMetal & | csm | ) |
Assignment.
bool BALL::ChemScoreMetal::operator== | ( | const ChemScoreMetal & | csm | ) | const |
virtual bool BALL::ChemScoreMetal::setup | ( | ) | [virtual] |
Setup method.
Reimplemented from BALL::ForceFieldComponent.
virtual double BALL::ChemScoreMetal::updateEnergy | ( | ) | [virtual] |
Calculates and returns the component's energy.
Reimplemented from BALL::ForceFieldComponent.
virtual void BALL::ChemScoreMetal::updateForces | ( | ) | [virtual] |
Calculates and returns the component's forces.
Reimplemented from BALL::ForceFieldComponent.
double BALL::ChemScoreMetal::factor_ [private] |
std::vector< std::pair<const Atom*, const Atom*> > BALL::ChemScoreMetal::possible_metal_interactions_ [private] |
double BALL::ChemScoreMetal::r1_ [private] |
double BALL::ChemScoreMetal::r2_ [private] |