ga_ligand_dock¶

Bindings for protocols::ligand_docking::ga_ligand_dock namespace

class pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.GriddedAtomTreeMultifunc¶

Atom tree multifunction class

abort_min(self: pyrosetta.rosetta.core.optimization.Multifunc, : pyrosetta.rosetta.utility.vector1_double) → bool¶

Christophe added the following to allow premature end of minimization: If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN!

C++: core::optimization::Multifunc::abort_min(const class utility::vector1<double, class std::allocator<double> > &) const –> bool

dfunc(self: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.GriddedAtomTreeMultifunc, vars: pyrosetta.rosetta.utility.vector1_double, dE_dvars: pyrosetta.rosetta.utility.vector1_double) → None¶: C++: protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::dfunc(const class utility::vector1<double, class std::allocator<double> > &, class utility::vector1<double, class std::allocator<double> > &) const –> void

dump(self: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.GriddedAtomTreeMultifunc, vars: pyrosetta.rosetta.utility.vector1_double, vars2: pyrosetta.rosetta.utility.vector1_double) → None¶: C++: protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc::dump(const class utility::vector1<double, class std::allocator<double> > &, const class utility::vector1<double, class std::allocator<double> > &) const –> void

pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.crossover(l1: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer, l2: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer) → pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer¶: C++: protocols::ligand_docking::ga_ligand_dock::crossover(const class protocols::ligand_docking::ga_ligand_dock::LigandConformer &, const class protocols::ligand_docking::ga_ligand_dock::LigandConformer &) –> class protocols::ligand_docking::ga_ligand_dock::LigandConformer

pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.crossover_ft(l1: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer, l2: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer) → pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer¶: C++: protocols::ligand_docking::ga_ligand_dock::crossover_ft(const class protocols::ligand_docking::ga_ligand_dock::LigandConformer &, const class protocols::ligand_docking::ga_ligand_dock::LigandConformer &) –> class protocols::ligand_docking::ga_ligand_dock::LigandConformer

pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.distance_fast(gene1: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer, gene2: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer) → float¶: C++: protocols::ligand_docking::ga_ligand_dock::distance_fast(class protocols::ligand_docking::ga_ligand_dock::LigandConformer &, class protocols::ligand_docking::ga_ligand_dock::LigandConformer &) –> double

pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.distance_internal(gene1: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer, gene2: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer) → Tuple[float, float]¶: C++: protocols::ligand_docking::ga_ligand_dock::distance_internal(const class protocols::ligand_docking::ga_ligand_dock::LigandConformer &, const class protocols::ligand_docking::ga_ligand_dock::LigandConformer &) –> struct std::pair<double, double>

pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.distance_slow(gene1: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer, gene2: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer) → float¶: C++: protocols::ligand_docking::ga_ligand_dock::distance_slow(const class protocols::ligand_docking::ga_ligand_dock::LigandConformer &, const class protocols::ligand_docking::ga_ligand_dock::LigandConformer &) –> double

pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.mutate(l: pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer) → pyrosetta.rosetta.protocols.ligand_docking.ga_ligand_dock.LigandConformer¶: C++: protocols::ligand_docking::ga_ligand_dock::mutate(const class protocols::ligand_docking::ga_ligand_dock::LigandConformer &) –> class protocols::ligand_docking::ga_ligand_dock::LigandConformer