lkball¶

lkbtrie

Bindings for core::scoring::lkball namespace

class pyrosetta.rosetta.core.scoring.lkball.LKB_ResiduesInfo¶

Bases: pyrosetta.rosetta.basic.datacache.CacheableData

append(self: pyrosetta.rosetta.core.scoring.lkball.LKB_ResiduesInfo, rsd_info: pyrosetta.rosetta.core.scoring.lkball.LKB_ResidueInfo) → None¶: C++: core::scoring::lkball::LKB_ResiduesInfo::append(class std::shared_ptr<class core::scoring::lkball::LKB_ResidueInfo>) –> void

assign(self: pyrosetta.rosetta.core.scoring.lkball.LKB_ResiduesInfo, : pyrosetta.rosetta.core.scoring.lkball.LKB_ResiduesInfo) → pyrosetta.rosetta.core.scoring.lkball.LKB_ResiduesInfo¶: C++: core::scoring::lkball::LKB_ResiduesInfo::operator=(const class core::scoring::lkball::LKB_ResiduesInfo &) –> class core::scoring::lkball::LKB_ResiduesInfo &

clone(self: pyrosetta.rosetta.core.scoring.lkball.LKB_ResiduesInfo) → pyrosetta.rosetta.basic.datacache.CacheableData¶: C++: core::scoring::lkball::LKB_ResiduesInfo::clone() const –> class std::shared_ptr<class basic::datacache::CacheableData>

get_self_ptr(self: pyrosetta.rosetta.basic.datacache.CacheableData) → pyrosetta.rosetta.basic.datacache.CacheableData¶: C++: basic::datacache::CacheableData::get_self_ptr() –> class std::shared_ptr<class basic::datacache::CacheableData>

get_self_weak_ptr(self: pyrosetta.rosetta.basic.datacache.CacheableData) → pyrosetta.rosetta.std.weak_ptr_basic_datacache_CacheableData_t¶: C++: basic::datacache::CacheableData::get_self_weak_ptr() –> class std::weak_ptr<class basic::datacache::CacheableData>

size(self: pyrosetta.rosetta.core.scoring.lkball.LKB_ResiduesInfo) → int¶: C++: core::scoring::lkball::LKB_ResiduesInfo::size() const –> unsigned long

class pyrosetta.rosetta.core.scoring.lkball.LKBallDatabase¶

Bases: pyrosetta.rosetta.utility.SingletonBase_core_scoring_lkball_LKBallDatabase_t

A singleton class which stores data for LKBall terms. This is a separate singleton class, rather than static data on the LKB_ResidueInfo class so that the ResidueType destruction observer has a stable object to call back to.

get_atom_weights(self: pyrosetta.rosetta.core.scoring.lkball.LKBallDatabase, rsd_type: pyrosetta.rosetta.core.chemical.ResidueType) → pyrosetta.rosetta.utility.vector1_utility_fixedsizearray1_double_2_t¶

Get the atom_weights for the ResidueType

IMPORTANT LIFETIME NOTE: The return value is only valid so long as the passed residue type is

C++: core::scoring::lkball::LKBallDatabase::get_atom_weights(const class core::chemical::ResidueType &) const –> const class utility::vector1<class utility::fixedsizearray1<double, 2>, class std::allocator<class utility::fixedsizearray1<double, 2> > > &

get_instance() → core::scoring::lkball::LKBallDatabase¶: C++: utility::SingletonBase<core::scoring::lkball::LKBallDatabase>::get_instance() –> class core::scoring::lkball::LKBallDatabase *

has(self: pyrosetta.rosetta.core.scoring.lkball.LKBallDatabase, rsd_type: pyrosetta.rosetta.core.chemical.ResidueType) → bool¶

Returns true if the passed rsd_type is in the database

C++: core::scoring::lkball::LKBallDatabase::has(const class core::chemical::ResidueType &) const –> bool

initialize_residue_type(self: pyrosetta.rosetta.core.scoring.lkball.LKBallDatabase, rsd_type: pyrosetta.rosetta.core.chemical.ResidueType) → None¶: C++: core::scoring::lkball::LKBallDatabase::initialize_residue_type(const class core::chemical::ResidueType &) –> void

reset_arrays_danger_expert_only(self: pyrosetta.rosetta.core.scoring.lkball.LKBallDatabase) → None¶

danger

C++: core::scoring::lkball::LKBallDatabase::reset_arrays_danger_expert_only() –> void

class pyrosetta.rosetta.core.scoring.lkball.WaterBuilder¶

Bases: pybind11_builtins.pybind11_object

Stores the internal coordinates of an ideal water position

atom1(self: pyrosetta.rosetta.core.scoring.lkball.WaterBuilder) → int¶: C++: core::scoring::lkball::WaterBuilder::atom1() const –> unsigned long

atom2(self: pyrosetta.rosetta.core.scoring.lkball.WaterBuilder) → int¶: C++: core::scoring::lkball::WaterBuilder::atom2() const –> unsigned long

atom3(self: pyrosetta.rosetta.core.scoring.lkball.WaterBuilder) → int¶: C++: core::scoring::lkball::WaterBuilder::atom3() const –> unsigned long

build(self: pyrosetta.rosetta.core.scoring.lkball.WaterBuilder, rsd: pyrosetta.rosetta.core.conformation.Residue) → pyrosetta.rosetta.numeric.xyzVector_double_t¶: C++: core::scoring::lkball::WaterBuilder::build(const class core::conformation::Residue &) const –> class numeric::xyzVector<double>

derivatives(self: pyrosetta.rosetta.core.scoring.lkball.WaterBuilder, rsd: pyrosetta.rosetta.core.conformation.Residue, dw_da1: pyrosetta.rosetta.numeric.xyzMatrix_double_t, dw_da2: pyrosetta.rosetta.numeric.xyzMatrix_double_t, dw_da3: pyrosetta.rosetta.numeric.xyzMatrix_double_t) → None¶: C++: core::scoring::lkball::WaterBuilder::derivatives(const class core::conformation::Residue &, class numeric::xyzMatrix<double> &, class numeric::xyzMatrix<double> &, class numeric::xyzMatrix<double> &) const –> void