atom_pairwise_ | BALL::ScoringComponent | protected |
base_function_ | BALL::ScoringComponent | protected |
clear() | BALL::PLP | virtual |
coefficient_ | BALL::ScoringComponent | protected |
disable() | BALL::ScoringComponent | |
enable() | BALL::ScoringComponent | |
energy_ | BALL::ForceFieldComponent | protected |
es_energy_ | BALL::PLP | protected |
force_field_ | BALL::ForceFieldComponent | protected |
ForceFieldComponent() | BALL::ForceFieldComponent | |
ForceFieldComponent(ForceField &force_field) | BALL::ForceFieldComponent | |
ForceFieldComponent(const ForceFieldComponent &force_field_component) | BALL::ForceFieldComponent | |
getAtomType(const Atom *atom) | BALL::PLP | static |
getCoefficient() | BALL::ScoringComponent | |
getEnergy() const | BALL::ForceFieldComponent | virtual |
getESEnergy() const | BALL::PLP | |
getForceField() const | BALL::ForceFieldComponent | |
getName() const | BALL::ForceFieldComponent | |
getNormalizationParameters(double &stddev, double &mean) | BALL::ScoringComponent | |
getRawScore() const | BALL::ScoringComponent | |
getScaledScore() const | BALL::ScoringComponent | |
getScoringFunction() const | BALL::ScoringComponent | |
getTypeName() | BALL::ScoringComponent | |
getVDWEnergy() const | BALL::PLP | |
gridable_ | BALL::ScoringComponent | protected |
isAtomPairwise() | BALL::ScoringComponent | |
isEnabled() const | BALL::ForceFieldComponent | inline |
BALL::ScoringComponent::isEnabled() | BALL::ScoringComponent | |
isGridable() | BALL::ScoringComponent | |
isLigandIntraMolecular() | BALL::ScoringComponent | |
isNSp3(const Atom *at) | BALL::PLP | protectedstatic |
isSp3(const Atom *at) | BALL::PLP | protectedstatic |
ligand_intra_molecular_ | BALL::ScoringComponent | protected |
mean_ | BALL::ScoringComponent | protected |
operator=(const PLP &anb) | BALL::PLP | |
operator==(const PLP &anb) | BALL::PLP | |
PLP() | BALL::PLP | |
PLP(ForceField &force_field) | BALL::PLP | |
PLP(const PLP &MMFF94_non_bonded) | BALL::PLP | |
scaleScore(double score) const | BALL::ScoringComponent | protected |
score_ | BALL::ScoringComponent | protected |
scoring_function_ | BALL::ScoringComponent | protected |
ScoringComponent() | BALL::ScoringComponent | |
ScoringComponent(const ScoringComponent &sc) | BALL::ScoringComponent | |
ScoringComponent(ScoringFunction &sf) | BALL::ScoringComponent | |
selectBaseFunction(String function) | BALL::ScoringComponent | |
setCoefficient(const double &coeff) | BALL::ScoringComponent | |
setEnabled(bool state) | BALL::ForceFieldComponent | inline |
setForceField(ForceField &force_field) | BALL::ForceFieldComponent | |
setLigandIntraMolecular(bool b) | BALL::ScoringComponent | virtual |
setName(const String &name) | BALL::ForceFieldComponent | |
setNormalizationParameters(double stddev, double mean) | BALL::ScoringComponent | |
setRotatableBonds(std::vector< Bond * > &bonds) | BALL::PLP | |
setScoringFunction(ScoringFunction &sf) | BALL::ScoringComponent | |
setup(Options &options) | BALL::PLP | |
BALL::ForceFieldComponent::setup() | BALL::ForceFieldComponent | virtual |
setupLigand() | BALL::ScoringComponent | virtual |
stddev_ | BALL::ScoringComponent | protected |
type_name_ | BALL::ScoringComponent | protected |
update(const std::vector< std::pair< Atom *, Atom * > > &atom_vector) | BALL::PLP | virtual |
update() | BALL::PLP | virtual |
updateEnergy() | BALL::PLP | virtual |
updateForces() | BALL::PLP | virtual |
updateScore() | BALL::ForceFieldComponent | virtual |
vdw_energy_ | BALL::PLP | protected |
~ForceFieldComponent() | BALL::ForceFieldComponent | virtual |
~PLP() | BALL::PLP | virtual |
~ScoringComponent() | BALL::ScoringComponent | virtual |