electrie

Bindings for core::scoring::elec::electrie namespace

class pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom

Bases: pybind11_object

atom(*args, **kwargs)

Overloaded function.

1. atom(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom) -> pyrosetta.rosetta.core.conformation.Atom

C++: core::scoring::elec::electrie::ElecAtom::atom() const –> const class core::conformation::Atom &

2. atom(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, base: pyrosetta.rosetta.core.conformation.Atom) -> None

C++: core::scoring::elec::electrie::ElecAtom::atom(const class core::conformation::Atom &) –> void

charge(*args, **kwargs)

Overloaded function.

1. charge(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom) -> float

C++: core::scoring::elec::electrie::ElecAtom::charge() const –> double

2. charge(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, charge: float) -> None

C++: core::scoring::elec::electrie::ElecAtom::charge(double) –> void

charges(*args, **kwargs)

Overloaded function.

1. charges(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom) -> pyrosetta.rosetta.utility.vector1_numeric_xyzVector_double_t

C++: core::scoring::elec::electrie::ElecAtom::charges() const –> const class utility::vector1<class numeric::xyzVector<double>, class std::allocator<class numeric::xyzVector<double> > > &

2. charges(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, charges: pyrosetta.rosetta.utility.vector1_numeric_xyzVector_double_t) -> None

C++: core::scoring::elec::electrie::ElecAtom::charges(const class utility::vector1<class numeric::xyzVector<double>, class std::allocator<class numeric::xyzVector<double> > > &) –> void

frac(*args, **kwargs)

Overloaded function.

1. frac(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom) -> float

C++: core::scoring::elec::electrie::ElecAtom::frac() const –> double

2. frac(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, frac: float) -> None

C++: core::scoring::elec::electrie::ElecAtom::frac(double) –> void

is_hydrogen(*args, **kwargs)

Overloaded function.

1. is_hydrogen(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom) -> bool

property required by RotamerTrie class

C++: core::scoring::elec::electrie::ElecAtom::is_hydrogen() const –> bool

2. is_hydrogen(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, setting: bool) -> None

setter method for data required by RotamerTrie class

C++: core::scoring::elec::electrie::ElecAtom::is_hydrogen(bool) –> void

is_wat(*args, **kwargs)

Overloaded function.

1. is_wat(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom) -> bool

check if atom is a water atom in hydrate/SPaDES protocol

C++: core::scoring::elec::electrie::ElecAtom::is_wat() const –> bool

2. is_wat(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, setting: bool) -> None

check if atom is a water atom in hydrate/SPaDES protocol

C++: core::scoring::elec::electrie::ElecAtom::is_wat(bool) –> void

isbb(*args, **kwargs)

Overloaded function.

1. isbb(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom) -> bool

C++: core::scoring::elec::electrie::ElecAtom::isbb() const –> bool

2. isbb(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, isbb: bool) -> None

C++: core::scoring::elec::electrie::ElecAtom::isbb(bool) –> void

print(*args, **kwargs)

Overloaded function.

1. print(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom) -> None

C++: core::scoring::elec::electrie::ElecAtom::print() const –> void

2. print(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, os: pyrosetta.rosetta.std.ostream) -> None

C++: core::scoring::elec::electrie::ElecAtom::print(std::ostream &) const –> void

xyz(*args, **kwargs)

Overloaded function.

1. xyz(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom) -> pyrosetta.rosetta.numeric.xyzVector_double_t

C++: core::scoring::elec::electrie::ElecAtom::xyz() const –> const class numeric::xyzVector<double> &

2. xyz(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, base: pyrosetta.rosetta.numeric.xyzVector_double_t) -> None

C++: core::scoring::elec::electrie::ElecAtom::xyz(const class numeric::xyzVector<double> &) –> void

class pyrosetta.rosetta.core.scoring.elec.electrie.ElecTrieEvaluator

Bases: pybind11_object

elec_weight(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecTrieEvaluator, at1isbb: bool, at2isbb: bool) → float

C++: core::scoring::elec::electrie::ElecTrieEvaluator::elec_weight(bool, bool) const –> double

heavyatom_heavyatom_energy(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecTrieEvaluator, at1: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, at2: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, d2: float, : int) → float

C++: core::scoring::elec::electrie::ElecTrieEvaluator::heavyatom_heavyatom_energy(const class core::scoring::elec::electrie::ElecAtom &, const class core::scoring::elec::electrie::ElecAtom &, double &, unsigned long &) const –> double

heavyatom_hydrogenatom_energy(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecTrieEvaluator, at1: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, at2: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, : int, : core::scoring::trie::TrieVsTrieCachedDataContainerBase) → float

C++: core::scoring::elec::electrie::ElecTrieEvaluator::heavyatom_hydrogenatom_energy(const class core::scoring::elec::electrie::ElecAtom &, const class core::scoring::elec::electrie::ElecAtom &, unsigned long &, const class core::scoring::trie::TrieVsTrieCachedDataContainerBase *const) const –> double

hydrogen_interaction_cutoff2(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecTrieEvaluator) → float

C++: core::scoring::elec::electrie::ElecTrieEvaluator::hydrogen_interaction_cutoff2() const –> double

hydrogenatom_heavyatom_energy(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecTrieEvaluator, at1: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, at2: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, : int, : core::scoring::trie::TrieVsTrieCachedDataContainerBase) → float

C++: core::scoring::elec::electrie::ElecTrieEvaluator::hydrogenatom_heavyatom_energy(const class core::scoring::elec::electrie::ElecAtom &, const class core::scoring::elec::electrie::ElecAtom &, unsigned long &, const class core::scoring::trie::TrieVsTrieCachedDataContainerBase *const) const –> double

hydrogenatom_hydrogenatom_energy(self: pyrosetta.rosetta.core.scoring.elec.electrie.ElecTrieEvaluator, at1: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, at2: pyrosetta.rosetta.core.scoring.elec.electrie.ElecAtom, : int, : core::scoring::trie::TrieVsTrieCachedDataContainerBase) → float

C++: core::scoring::elec::electrie::ElecTrieEvaluator::hydrogenatom_hydrogenatom_energy(const class core::scoring::elec::electrie::ElecAtom &, const class core::scoring::elec::electrie::ElecAtom &, unsigned long &, const class core::scoring::trie::TrieVsTrieCachedDataContainerBase *const) const –> double