BALL
1.4.1
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#include <BALL/SCORING/COMMON/scoringFunction.h>
Definition at line 20 of file scoringFunction.h.
BALL::ScoringFunction::ScoringFunction | ( | const ScoringFunction & | sf | ) |
BALL::ScoringFunction::ScoringFunction | ( | Molecule & | receptor, |
Molecule & | ligand | ||
) |
BALL::ScoringFunction::ScoringFunction | ( | Molecule & | receptor, |
Molecule & | ligand, | ||
const Options & | options | ||
) |
virtual BALL::ScoringFunction::~ScoringFunction | ( | ) | [virtual] |
virtual void BALL::ScoringFunction::clear | ( | ) | [virtual] |
Reimplemented in BALL::SLICKEnergy, and BALL::SLICKScore.
Return a pointer to the instance of BaseFunction used by this scoring function.
bool BALL::ScoringFunction::getCoefficient | ( | const ScoringComponent * | component, |
float & | coefficient | ||
) | const |
Get the coefficient of a component. If there was no matching component, return false, ow return true.
bool BALL::ScoringFunction::getCoefficient | ( | const String & | name, |
float & | coefficient | ||
) | const |
Get the coefficient of a component. If there was no matching component, return false, ow return true.
ScoringComponent* BALL::ScoringFunction::getComponent | ( | const String & | name | ) | const |
Return a pointer to a component in the components vector.
ScoringComponent* BALL::ScoringFunction::getComponent | ( | const Size | index | ) | const |
Return a pointer to a component in the components vector.
Molecule* BALL::ScoringFunction::getFirstMolecule | ( | ) | const |
double BALL::ScoringFunction::getIntercept | ( | ) | const |
Molecule* BALL::ScoringFunction::getLigand | ( | ) | const |
Return the ligand of the complex (which is just the same as molecule2_).
Molecule* BALL::ScoringFunction::getReceptor | ( | ) | const |
Return the receptor of the complex (which is just the same as molecule1_).
Molecule* BALL::ScoringFunction::getSecondMolecule | ( | ) | const |
const HashSet<const Atom*>& BALL::ScoringFunction::getUnassignedAtoms | ( | ) | const |
HashSet<const Atom*>& BALL::ScoringFunction::getUnassignedAtoms | ( | ) |
void BALL::ScoringFunction::insertComponent | ( | ScoringComponent * | component, |
float | coefficient = 1.0f |
||
) |
ScoringFunction& BALL::ScoringFunction::operator= | ( | const ScoringFunction & | sf | ) |
void BALL::ScoringFunction::removeComponent | ( | const ScoringComponent * | component | ) |
Remove a component from the component list of this scoring function and delete it from memory. If there was no matching component, do nothing. Note that the user will get no feedback if there was no component removed.
void BALL::ScoringFunction::removeComponent | ( | const String & | name | ) |
Remove a component from the component list of this scoring function and delete it from memory. If there was no matching component, do nothing. Note that the user will get no feedback if there was no component removed. Only the first occurrence of a name in the component list will be removed.
void BALL::ScoringFunction::setBaseFunction | ( | ScoringBaseFunction & | base_function | ) |
Set the instance of BaseFunction for the scoring function.
void BALL::ScoringFunction::setCoefficient | ( | const ScoringComponent * | component, |
float | coefficient | ||
) |
Set the coefficient of a component. If there was no matching component, do nothing. Note that the user will get no feedback if there was no coefficient set.
void BALL::ScoringFunction::setCoefficient | ( | const String & | name, |
float | coefficient | ||
) |
Set the coefficient of a named component. If there was no matching component, do nothing. Note that the user will get no feedback if there was no coefficient set. Only the first occurrence of a name in the component list will be changed.
void BALL::ScoringFunction::setFirstMolecule | ( | Molecule & | molecule1 | ) |
void BALL::ScoringFunction::setIntercept | ( | double | intercept | ) |
void BALL::ScoringFunction::setLigand | ( | Molecule & | ligand | ) |
Set the ligand of the complex (which is just the same as molecule2_).
void BALL::ScoringFunction::setReceptor | ( | Molecule & | receptor | ) |
Set the receptor of the complex (which is just the same as molecule1_).
void BALL::ScoringFunction::setSecondMolecule | ( | Molecule & | molecule2 | ) |
bool BALL::ScoringFunction::setup | ( | Molecule & | receptor, |
Molecule & | ligand | ||
) |
bool BALL::ScoringFunction::setup | ( | Molecule & | receptor, |
Molecule & | ligand, | ||
const Options & | options | ||
) |
virtual bool BALL::ScoringFunction::specificSetup | ( | ) | throw (Exception::TooManyErrors) [virtual] |
Reimplemented in BALL::SLICKEnergy, and BALL::SLICKScore.
ScoringBaseFunction* BALL::ScoringFunction::base_function_ [protected] |
Definition at line 259 of file scoringFunction.h.
std::vector< std::pair<ScoringComponent*, float> > BALL::ScoringFunction::components_ [protected] |
Definition at line 265 of file scoringFunction.h.
double BALL::ScoringFunction::intercept_ [protected] |
Definition at line 255 of file scoringFunction.h.
Size BALL::ScoringFunction::max_number_of_errors_ [protected] |
Definition at line 271 of file scoringFunction.h.
Molecule* BALL::ScoringFunction::molecule1_ [protected] |
Definition at line 241 of file scoringFunction.h.
Molecule* BALL::ScoringFunction::molecule2_ [protected] |
Definition at line 246 of file scoringFunction.h.
String BALL::ScoringFunction::name_ [protected] |
Definition at line 249 of file scoringFunction.h.
Size BALL::ScoringFunction::number_of_errors_ [protected] |
Definition at line 274 of file scoringFunction.h.
Definition at line 233 of file scoringFunction.h.
double BALL::ScoringFunction::score_ [protected] |
Definition at line 252 of file scoringFunction.h.
HashSet<const Atom*> BALL::ScoringFunction::unassigned_atoms_ [protected] |
Definition at line 268 of file scoringFunction.h.