orbitals¶

Bindings for core::scoring::orbitals namespace

class pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup¶

Bases: pybind11_object

Haro_scOrbH = <h_type.Haro_scOrbH: 1>¶

Hpol_bbOrbH = <h_type.Hpol_bbOrbH: 2>¶

Hpol_scOrbH = <h_type.Hpol_scOrbH: 0>¶

OrbHdist_cosAOH_energy(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup, h_enum: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup.h_type, orb_type_name: int, distance: float, AOH_angle: float, energy: float, distance_derivative: float, angle_derivative: float, check_derivative: bool, ACO: bool) → None¶: C++: core::scoring::orbitals::OrbitalsLookup::OrbHdist_cosAOH_energy(const enum core::scoring::orbitals::OrbitalsLookup::h_type, const unsigned long, const double, const double, double &, double &, double &, bool, bool) const –> void

OrbHdist_cosDHO_energy(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup, h_enum: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup.h_type, orb_type_name: int, distance: float, AOH_angle: float, energy: float, distance_derivative: float, angle_derivative: float, check_derivative: bool) → None¶: C++: core::scoring::orbitals::OrbitalsLookup::OrbHdist_cosDHO_energy(const enum core::scoring::orbitals::OrbitalsLookup::h_type, const unsigned long, const double, const double, double &, double &, double &, bool) const –> void

OrbOrbDist_cosAOD_energy(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup, orb_type_name1: int, orb_type_name2: int, distance: float, AOO_angle: float, energy: float, distance_derivative: float, angle_derivative: float, check_derivative: bool) → None¶: C++: core::scoring::orbitals::OrbitalsLookup::OrbOrbDist_cosAOD_energy(const unsigned long, const unsigned long, const double, const double, double &, double &, double &, bool) const –> void

OrbOrbDist_cosDOA_energy(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup, orb_type_name1: int, orb_type_name2: int, distance: float, DOO_angle: float, energy: float, distance_derivative: float, angle_derivative: float, check_derivative: bool) → None¶: C++: core::scoring::orbitals::OrbitalsLookup::OrbOrbDist_cosDOA_energy(const unsigned long, const unsigned long, const double, const double, double &, double &, double &, bool) const –> void

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

class h_type¶

Bases: pybind11_object

Members:

Hpol_scOrbH

Haro_scOrbH

Hpol_bbOrbH

Haro_scOrbH = <h_type.Haro_scOrbH: 1>¶

Hpol_bbOrbH = <h_type.Hpol_bbOrbH: 2>¶

Hpol_scOrbH = <h_type.Hpol_scOrbH: 0>¶

property name¶

property value¶

class pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore¶

Bases: ContextDependentTwoBodyEnergy

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

assign_haro_derivs_one_way(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, res1: pyrosetta.rosetta.core.conformation.Residue, res2: pyrosetta.rosetta.core.conformation.Residue, weights: pyrosetta.rosetta.core.scoring.EMapVector, r1_atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair) → None¶: C++: core::scoring::orbitals::OrbitalsScore::assign_haro_derivs_one_way(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::scoring::EMapVector &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &) const –> void

assign_hpol_derivs_one_way(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, res1: pyrosetta.rosetta.core.conformation.Residue, res2: pyrosetta.rosetta.core.conformation.Residue, weights: pyrosetta.rosetta.core.scoring.EMapVector, r1_atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair) → None¶: C++: core::scoring::orbitals::OrbitalsScore::assign_hpol_derivs_one_way(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::scoring::EMapVector &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &) const –> void

assign_orb_H_derivs(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, res1: pyrosetta.rosetta.core.conformation.Residue, res2: pyrosetta.rosetta.core.conformation.Residue, atom_index: int, atom_xyz: pyrosetta.rosetta.numeric.xyzVector_double_t, H_index: int, H_xyz: pyrosetta.rosetta.numeric.xyzVector_double_t, htype: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup.h_type, weights: pyrosetta.rosetta.core.scoring.EMapVector, r1_atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair) → None¶: C++: core::scoring::orbitals::OrbitalsScore::assign_orb_H_derivs(const class core::conformation::Residue &, const class core::conformation::Residue &, unsigned long &, const class numeric::xyzVector<double> &, const unsigned long &, const class numeric::xyzVector<double> &, enum core::scoring::orbitals::OrbitalsLookup::h_type, const class core::scoring::EMapVector &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &) const –> void

assign_orb_orb_derivs(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, res1: pyrosetta.rosetta.core.conformation.Residue, res2: pyrosetta.rosetta.core.conformation.Residue, weights: pyrosetta.rosetta.core.scoring.EMapVector, r1_atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair) → None¶: C++: core::scoring::orbitals::OrbitalsScore::assign_orb_orb_derivs(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::scoring::EMapVector &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &) const –> void

atomic_interaction_cutoff(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore) → float¶: C++: core::scoring::orbitals::OrbitalsScore::atomic_interaction_cutoff() const –> double

atomistic_energy(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, atmno: int, rsd: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, scorefxn: core::scoring::ScoreFunction, emap: core::scoring::EMapVector) → None¶

Evaluate the (one body) energy associated with a particular atom

This may be a “self” energy, or it may be the single atom contribution from a whole structure term. NOTE: all the cautions of EnergyMethod::has_atomistic_energies() apply here. For most terms this is likely a no-op. Terms which implement this non-trivially should return true from has_atomistic_energies()

This is return-by-reference in the EnergyMap - Implementations should accumulate, not replace.

C++: core::scoring::methods::EnergyMethod::atomistic_energy(unsigned long, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

atomistic_pair_energy(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, atmno1: int, rsd1: pyrosetta.rosetta.core.conformation.Residue, atomno2: int, rsd2: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, scorefxn: core::scoring::ScoreFunction, emap: core::scoring::EMapVector) → None¶

Evaluate the energy for a particular pair of atoms

This function may be fed the same residue with different atom numbers NOTE: all the cautions of EnergyMethod::has_atomistic_energies() apply here. For most terms this is likely a no-op. Terms which implement this non-trivially should return true from has_atomistic_pairwise_energies()

This is return-by-reference in the EnergyMap - Implementations should accumulate, not replace.

C++: core::scoring::methods::EnergyMethod::atomistic_pair_energy(unsigned long, const class core::conformation::Residue &, unsigned long, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

backbone_backbone_energy(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, rsd1: pyrosetta.rosetta.core.conformation.Residue, rsd2: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, emap: core::scoring::EMapVector) → None¶

Evaluate the interaction between the backbone of rsd1 and the: backbone of rsd2 and accumulate the unweighted energies. The sum bb_bb(r1,r2) + bb_sc(r1,r2) + bb_sc(r2,r1) + sc_sc( r1,r2) must equal the weighted result of a call to residue_pair_energy. By default, bb_bb & bb_sc return 0 and sc_sc returns residue pair energy.

C++: core::scoring::methods::TwoBodyEnergy::backbone_backbone_energy(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

backbone_sidechain_energy(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, rsd1: pyrosetta.rosetta.core.conformation.Residue, rsd2: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, emap: core::scoring::EMapVector) → None¶

Evaluate the interaction between the backbone of rsd1 and the: sidechain of rsd2 and accumulate the unweighted energies. The sum bb_bb(r1,r2) + bb_sc(r1,r2) + bb_sc(r2,r1) + sc_sc( r1,r2) must equal the unweighted result of a call to residue_pair_energy. By default, bb_bb & bb_sc return 0 and sc_sc returns residue pair energy.

C++: core::scoring::methods::TwoBodyEnergy::backbone_sidechain_energy(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

bump_energy_backbone(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, : pyrosetta.rosetta.core.conformation.Residue, : pyrosetta.rosetta.core.conformation.Residue, : core::pose::Pose, : core::scoring::ScoreFunction, : core::scoring::EMapVector) → None¶: C++: core::scoring::methods::TwoBodyEnergy::bump_energy_backbone(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

bump_energy_full(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, : pyrosetta.rosetta.core.conformation.Residue, : pyrosetta.rosetta.core.conformation.Residue, : core::pose::Pose, : core::scoring::ScoreFunction, : core::scoring::EMapVector) → None¶: C++: core::scoring::methods::TwoBodyEnergy::bump_energy_full(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

clone(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore) → pyrosetta.rosetta.core.scoring.methods.EnergyMethod¶: C++: core::scoring::orbitals::OrbitalsScore::clone() const –> class std::shared_ptr<class core::scoring::methods::EnergyMethod>

defines_high_order_terms(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : core::pose::Pose) → bool¶

Should this EnergyMethod have score and derivative evaluation: evaluated both in the context of the whole Pose and in the context of residue or residue-pairs? This covers scoring terms like env-smooth wherein the CBeta’s get derivatives for increasing the neighbor counts for surrounding residues, and terms like constraints, which are definable on arbitrary number of residues (e.g. more than 2); both of these terms could be used in RTMin, and both should use the residue and residue-pair evaluation scheme with the MinimizationGraph for the majority of the work they do. (Now, high-order constraints (3-body or above) will not be properly evaluated within RTMin.). The default implementation returns “false”.

C++: core::scoring::methods::EnergyMethod::defines_high_order_terms(const class core::pose::Pose &) const –> bool

defines_intrares_dof_derivatives(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, p: core::pose::Pose) → bool¶

Use the dof_derivative interface for this energy method when: calculating derivatives? It is possible to define both dof_derivatives and atom-derivatives; they are not mutually exclusive.

C++: core::scoring::methods::TwoBodyEnergy::defines_intrares_dof_derivatives(const class core::pose::Pose &) const –> bool

defines_intrares_energy(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, : pyrosetta.rosetta.core.scoring.EMapVector) → bool¶: C++: core::scoring::orbitals::OrbitalsScore::defines_intrares_energy(const class core::scoring::EMapVector &) const –> bool

defines_intrares_energy_for_residue(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, res: pyrosetta.rosetta.core.conformation.Residue) → bool¶

If a score function defines no intra-residue scores for a particular: residue, then it may opt-out of being asked during minimization to evaluate the score for this residue.

C++: core::scoring::methods::TwoBodyEnergy::defines_intrares_energy_for_residue(const class core::conformation::Residue &) const –> bool

defines_score_for_residue_pair(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, res1: pyrosetta.rosetta.core.conformation.Residue, res2: pyrosetta.rosetta.core.conformation.Residue, res_moving_wrt_eachother: bool) → bool¶

During minimization, energy methods are allowed to decide that they say nothing: about a particular residue pair (e.g. no non-zero energy) and as a result they will not be queried for a derivative or an energy. The default implementation returns “true” for all residue pairs. Context-dependent two-body energies have the option of behaving as if they are context-independent by returning “false” for residue pairs that do no move wrt each other.

C++: core::scoring::methods::TwoBodyEnergy::defines_score_for_residue_pair(const class core::conformation::Residue &, const class core::conformation::Residue &, bool) const –> bool

divides_backbone_and_sidechain_energetics(self: pyrosetta.rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy) → bool¶

A derived class should return true for this function if it implements its own: versions of the backbone_backbone_energy, backbone_sidechain_energy and sidechain_sidechain_energy functions. The default sidechain_sidechain_energy implemented by the TwoBodyEnergy base class calls residue_pair_energy. If the derived class implements its own versions of these functions, then calling code may avoid calling it on pairs of residues that are “provably distant” based on a pair of bounding spheres for a sidechains and backbones and this method’s atomic_interaction_cutoff energy method.

C++: core::scoring::methods::ShortRangeTwoBodyEnergy::divides_backbone_and_sidechain_energetics() const –> bool

eval_atom_derivative(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, id: pyrosetta.rosetta.core.id.AtomID, pose: core::pose::Pose, domain_map: pyrosetta.rosetta.ObjexxFCL.FArray1D_int_t, sfxn: core::scoring::ScoreFunction, emap: core::scoring::EMapVector, F1: pyrosetta.rosetta.numeric.xyzVector_double_t, F2: pyrosetta.rosetta.numeric.xyzVector_double_t) → None¶

Evaluate the XYZ derivative for an atom in the pose.

Called during the atomtree derivative calculation, atom_tree_minimize.cc, through the ScoreFunction::eval_atom_derivative intermediary. F1 and F2 should not zeroed, rather, this class should accumulate its contribution from this atom’s XYZ derivative

The derivative scheme is based on that of Abe, Braun, Noguti and Go (1984) “Rapid Calculation of First and Second Derivatives of Conformational Energy with Respect to Dihedral Angles for Proteins. General Recurrent Equations” Computers & Chemistry 8(4) pp. 239-247. F1 and F2 correspond roughly to Fa and Ga, respectively, of equations 7a & 7b in that paper.

C++: core::scoring::methods::EnergyMethod::eval_atom_derivative(const class core::id::AtomID &, const class core::pose::Pose &, const class ObjexxFCL::FArray1D<int> &, const class core::scoring::ScoreFunction &, const class core::scoring::EMapVector &, class numeric::xyzVector<double> &, class numeric::xyzVector<double> &) const –> void

eval_intrares_derivatives(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, rsd: pyrosetta.rosetta.core.conformation.Residue, min_data: core::scoring::ResSingleMinimizationData, pose: core::pose::Pose, weights: core::scoring::EMapVector, atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair) → None¶

Evaluate the derivative for the intra-residue component of this energy method: for all the atoms in a residue in the context of a particular pose, and increment the F1 and F2 vectors held in the atom_derivs vector1. This base class provides a default noop implementation of this function. The calling function must guarantee that this EnergyMethod has had the opportunity to update the input ResSingleMinimizationData object for the given residue in a call to prepare_for_minimization before this function is invoked. The calling function must also guarantee that there are at least as many entries in the atom_derivs vector1 as there are atoms in the input rsd.

C++: core::scoring::methods::TwoBodyEnergy::eval_intrares_derivatives(const class core::conformation::Residue &, const class core::scoring::ResSingleMinimizationData &, const class core::pose::Pose &, const class core::scoring::EMapVector &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &) const –> void

eval_intrares_energy(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, : pyrosetta.rosetta.core.conformation.Residue, : pyrosetta.rosetta.core.pose.Pose, : pyrosetta.rosetta.core.scoring.ScoreFunction, : pyrosetta.rosetta.core.scoring.EMapVector) → None¶: C++: core::scoring::orbitals::OrbitalsScore::eval_intrares_energy(const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

eval_intrares_energy_ext(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, rsd: pyrosetta.rosetta.core.conformation.Residue, data_cache: core::scoring::ResSingleMinimizationData, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, emap: core::scoring::EMapVector) → None¶

Evaluate the intra-residue energy for a given residue using the data held within the: ResSingleMinimizationData object. This function should be invoked only on derived instances of this class if they return “true” in a call to their use_extended_intrares_energy_interface method. This base class provides a noop implementation for classes that do not implement this interface, or that do not define intrares energies.

C++: core::scoring::methods::TwoBodyEnergy::eval_intrares_energy_ext(const class core::conformation::Residue &, const class core::scoring::ResSingleMinimizationData &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

eval_intraresidue_dof_derivative(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, rsd: pyrosetta.rosetta.core.conformation.Residue, min_data: core::scoring::ResSingleMinimizationData, dof_id: pyrosetta.rosetta.core.id.DOF_ID, torsion_id: core::id::TorsionID, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, weights: core::scoring::EMapVector) → float¶

Evaluate the DOF derivative for a particular residue. The Pose merely serves as context,: and the input residue is not required to be a member of the Pose.

C++: core::scoring::methods::TwoBodyEnergy::eval_intraresidue_dof_derivative(const class core::conformation::Residue &, const class core::scoring::ResSingleMinimizationData &, const class core::id::DOF_ID &, const class core::id::TorsionID &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::scoring::EMapVector &) const –> double

eval_residue_pair_derivatives(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, rsd1: pyrosetta.rosetta.core.conformation.Residue, rsd2: pyrosetta.rosetta.core.conformation.Residue, : pyrosetta.rosetta.core.scoring.ResSingleMinimizationData, : pyrosetta.rosetta.core.scoring.ResSingleMinimizationData, : pyrosetta.rosetta.core.scoring.ResPairMinimizationData, : pyrosetta.rosetta.core.pose.Pose, : pyrosetta.rosetta.core.scoring.EMapVector, r1_atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_atom_derivs: pyrosetta.rosetta.utility.vector1_core_scoring_DerivVectorPair) → None¶: C++: core::scoring::orbitals::OrbitalsScore::eval_residue_pair_derivatives(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::scoring::ResSingleMinimizationData &, const class core::scoring::ResSingleMinimizationData &, const class core::scoring::ResPairMinimizationData &, const class core::pose::Pose &, const class core::scoring::EMapVector &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &, class utility::vector1<class core::scoring::DerivVectorPair, class std::allocator<class core::scoring::DerivVectorPair> > &) const –> void

evaluate_rotamer_background_energies(self: pyrosetta.rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy, set: pyrosetta.rosetta.core.conformation.RotamerSetBase, residue: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, weights: core::scoring::EMapVector, energy_vector: pyrosetta.rosetta.utility.vector1_float) → None¶

Batch computation of rotamer/background energies. Need not be overriden: in derived class – by default, iterates over all rotamers in the set, and calls derived class’s residue_pair_energy method for each one against the background rotamer Since short range rotamer pairs may not need calculation, the default method looks at blocks of residue type pairs and only calls the residue_pair_energy method if the rotamer pairs are within range

C++: core::scoring::methods::ShortRangeTwoBodyEnergy::evaluate_rotamer_background_energies(const class core::conformation::RotamerSetBase &, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::scoring::EMapVector &, class utility::vector1<float, class std::allocator<float> > &) const –> void

evaluate_rotamer_background_energy_maps(self: pyrosetta.rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy, set: pyrosetta.rosetta.core.conformation.RotamerSetBase, residue: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, weights: core::scoring::EMapVector, emaps: pyrosetta.rosetta.utility.vector1_core_scoring_EMapVector) → None¶

Batch computation of rotamer/background energies. Need not be overriden: in derived class – by default, iterates over all rotamers in the set, and calls derived class’s residue_pair_energy method for each one against the background rotamer Since short range rotamer pairs may not need calculation, the default method looks at blocks of residue type pairs and only calls the residue_pair_energy method if the rotamer pairs are within range

C++: core::scoring::methods::ShortRangeTwoBodyEnergy::evaluate_rotamer_background_energy_maps(const class core::conformation::RotamerSetBase &, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::scoring::EMapVector &, class utility::vector1<class core::scoring::EMapVector, class std::allocator<class core::scoring::EMapVector> > &) const –> void

evaluate_rotamer_intrares_energies(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, set: pyrosetta.rosetta.core.conformation.RotamerSetBase, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, energies: pyrosetta.rosetta.utility.vector1_float) → None¶

Batch computation of rotamer intrares energies. Need not be overriden in: derived class – by default, iterates over all rotamers, and calls derived class’s intrares _energy method.

C++: core::scoring::methods::TwoBodyEnergy::evaluate_rotamer_intrares_energies(const class core::conformation::RotamerSetBase &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class utility::vector1<float, class std::allocator<float> > &) const –> void

evaluate_rotamer_intrares_energy_maps(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, set: pyrosetta.rosetta.core.conformation.RotamerSetBase, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, emaps: pyrosetta.rosetta.utility.vector1_core_scoring_EMapVector) → None¶

Batch computation of rotamer intrares energy map. Need not be overriden in: derived class – by default, iterates over all rotamers, and calls derived class’s intrares _energy method.

C++: core::scoring::methods::TwoBodyEnergy::evaluate_rotamer_intrares_energy_maps(const class core::conformation::RotamerSetBase &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class utility::vector1<class core::scoring::EMapVector, class std::allocator<class core::scoring::EMapVector> > &) const –> void

evaluate_rotamer_pair_energies(self: pyrosetta.rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy, set1: pyrosetta.rosetta.core.conformation.RotamerSetBase, set2: pyrosetta.rosetta.core.conformation.RotamerSetBase, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, weights: core::scoring::EMapVector, energy_table: pyrosetta.rosetta.ObjexxFCL.FArray2D_float_t) → None¶

Batch computation of rotamer pair energies. Need not be overriden in: derived class – by default, iterates over all pairs of rotamers, and calls derived class’s residue_pair_energy method. Since short range rotamer pairs may not need calculation, the default method looks at blocks of residue type pairs and only calls the residue_pair_energy method if the rotamer pairs are within range

C++: core::scoring::methods::ShortRangeTwoBodyEnergy::evaluate_rotamer_pair_energies(const class core::conformation::RotamerSetBase &, const class core::conformation::RotamerSetBase &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::scoring::EMapVector &, class ObjexxFCL::FArray2D<float> &) const –> void

finalize_after_derivatives(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose, : pyrosetta.rosetta.core.scoring.ScoreFunction) → None¶: C++: core::scoring::orbitals::OrbitalsScore::finalize_after_derivatives(class core::pose::Pose &, const class core::scoring::ScoreFunction &) const –> void

finalize_after_minimizing(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, pose: core::pose::Pose) → None¶

Called after minimization, allowing a derived class to do some

teardown steps.

Base class function does nothing. Derived classes may override.

Vikram K. Mulligan (vmullig.edu).

C++: core::scoring::methods::EnergyMethod::finalize_after_minimizing(class core::pose::Pose &) const –> void

finalize_total_energy(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose, : pyrosetta.rosetta.core.scoring.ScoreFunction, : pyrosetta.rosetta.core.scoring.EMapVector) → None¶: C++: core::scoring::orbitals::OrbitalsScore::finalize_total_energy(class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

get_E_haro_one_way(*args, **kwargs)¶

Overloaded function.

get_E_haro_one_way(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose, atom1: pyrosetta.rosetta.core.id.AtomID, atom2: pyrosetta.rosetta.core.id.AtomID, emap: pyrosetta.rosetta.core.scoring.EMapVector) -> None

C++: core::scoring::orbitals::OrbitalsScore::get_E_haro_one_way(const class core::pose::Pose &, const class core::id::AtomID &, const class core::id::AtomID &, class core::scoring::EMapVector &) const –> void

get_E_haro_one_way(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, res1: pyrosetta.rosetta.core.conformation.Residue, res2: pyrosetta.rosetta.core.conformation.Residue, emap: pyrosetta.rosetta.core.scoring.EMapVector) -> None

C++: core::scoring::orbitals::OrbitalsScore::get_E_haro_one_way(const class core::conformation::Residue &, const class core::conformation::Residue &, class core::scoring::EMapVector &) const –> void

get_E_hpol_one_way(*args, **kwargs)¶

Overloaded function.

get_E_hpol_one_way(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose, atom1: pyrosetta.rosetta.core.id.AtomID, atom2: pyrosetta.rosetta.core.id.AtomID, emap: pyrosetta.rosetta.core.scoring.EMapVector) -> None

C++: core::scoring::orbitals::OrbitalsScore::get_E_hpol_one_way(const class core::pose::Pose &, const class core::id::AtomID &, const class core::id::AtomID &, class core::scoring::EMapVector &) const –> void

get_E_hpol_one_way(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, res1: pyrosetta.rosetta.core.conformation.Residue, res2: pyrosetta.rosetta.core.conformation.Residue, emap: pyrosetta.rosetta.core.scoring.EMapVector) -> None

C++: core::scoring::orbitals::OrbitalsScore::get_E_hpol_one_way(const class core::conformation::Residue &, const class core::conformation::Residue &, class core::scoring::EMapVector &) const –> void

get_orb_H_distance_and_energy(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, res1: pyrosetta.rosetta.core.conformation.Residue, Aindex: int, Axyz: pyrosetta.rosetta.numeric.xyzVector_double_t, Hxyz: pyrosetta.rosetta.numeric.xyzVector_double_t, Dxyz: pyrosetta.rosetta.numeric.xyzVector_double_t, sc_energy: float, bb_h_energy: float, htype: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup.h_type, bb_h_flag: bool, emap: pyrosetta.rosetta.core.scoring.EMapVector) → None¶: C++: core::scoring::orbitals::OrbitalsScore::get_orb_H_distance_and_energy(const class core::conformation::Residue &, const unsigned long &, const class numeric::xyzVector<double> &, const class numeric::xyzVector<double> &, const class numeric::xyzVector<double> &, double &, double &, enum core::scoring::orbitals::OrbitalsLookup::h_type, bool, class core::scoring::EMapVector &) const –> void

get_orb_orb_E(*args, **kwargs)¶

Overloaded function.

get_orb_orb_E(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose, atom1: pyrosetta.rosetta.core.id.AtomID, atom2: pyrosetta.rosetta.core.id.AtomID, emap: pyrosetta.rosetta.core.scoring.EMapVector) -> None

C++: core::scoring::orbitals::OrbitalsScore::get_orb_orb_E(const class core::pose::Pose &, const class core::id::AtomID &, const class core::id::AtomID &, class core::scoring::EMapVector &) const –> void

get_orb_orb_E(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, res1: pyrosetta.rosetta.core.conformation.Residue, res2: pyrosetta.rosetta.core.conformation.Residue, emap: pyrosetta.rosetta.core.scoring.EMapVector) -> None

C++: core::scoring::orbitals::OrbitalsScore::get_orb_orb_E(const class core::conformation::Residue &, const class core::conformation::Residue &, class core::scoring::EMapVector &) const –> void

has_atomistic_energies(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod) → bool¶

Does this EnergyMethod have a non-trivial implementation of the (one body) atomistic energy method?: Note that this may return false even if the score term theoretically could support atomistic energies. And even if this function returns true, it’s not necessarily the case that all atoms will get assigned an energy, or that the sum over all atoms (or atom pairs) will result in the same energy as the residue-level approach. The atomistic functions are intended for supplemental informational purposes only. The residue-level energies are the main interface for EnergyMethods.

C++: core::scoring::methods::EnergyMethod::has_atomistic_energies() const –> bool

has_atomistic_pairwise_energies(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod) → bool¶

Does this EnergyMethod have a non-trivial implementation of the pairwise atomistic energy method?: NOTE: all the cautions of EnergyMethod::has_atomistic_energies() apply here.

C++: core::scoring::methods::EnergyMethod::has_atomistic_pairwise_energies() const –> bool

indicate_required_context_graphs(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, : pyrosetta.rosetta.utility.vector1_bool) → None¶: C++: core::scoring::orbitals::OrbitalsScore::indicate_required_context_graphs(class utility::vector1<bool, class std::allocator<bool> > &) const –> void

method_type(self: pyrosetta.rosetta.core.scoring.methods.ContextDependentTwoBodyEnergy) → pyrosetta.rosetta.core.scoring.methods.EnergyMethodType¶: C++: core::scoring::methods::ContextDependentTwoBodyEnergy::method_type() const –> enum core::scoring::methods::EnergyMethodType

minimize_in_whole_structure_context(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, : pyrosetta.rosetta.core.pose.Pose) → bool¶: C++: core::scoring::orbitals::OrbitalsScore::minimize_in_whole_structure_context(const class core::pose::Pose &) const –> bool

orb_orb_rules(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, orb_type_name1: int, orb_type_name2: int) → bool¶: C++: core::scoring::orbitals::OrbitalsScore::orb_orb_rules(const unsigned long, const unsigned long) const –> bool

prepare_rotamers_for_packing(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose, set: pyrosetta.rosetta.core.conformation.RotamerSetBase) → None¶: C++: core::scoring::orbitals::OrbitalsScore::prepare_rotamers_for_packing(const class core::pose::Pose &, class core::conformation::RotamerSetBase &) const –> void

provide_citation_info(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : pyrosetta.rosetta.basic.citation_manager.CitationCollectionList) → None¶

Provide citations to the passed CitationCollectionList

Subclasses should add the info for themselves and any other classes they use.

The default implementation of this function does nothing. It may be overriden by energy methods wishing to provide citation information.

C++: core::scoring::methods::EnergyMethod::provide_citation_info(class basic::citation_manager::CitationCollectionList &) const –> void

requires_a_setup_for_derivatives_for_residue_opportunity(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose) → bool¶

The OrbitalsScore term must update the Residue’s orbital coordinates before derivative evaluation

C++: core::scoring::orbitals::OrbitalsScore::requires_a_setup_for_derivatives_for_residue_opportunity(const class core::pose::Pose &) const –> bool

requires_a_setup_for_derivatives_for_residue_pair_opportunity(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, pose: core::pose::Pose) → bool¶

Does this EnergyMethod require the opportunity to examine each residue pair before derivative evaluation begins? Not: all energy methods would. The ScoreFunction will not ask energy methods to examine residue pairs that are uninterested in doing so.

C++: core::scoring::methods::TwoBodyEnergy::requires_a_setup_for_derivatives_for_residue_pair_opportunity(const class core::pose::Pose &) const –> bool

requires_a_setup_for_scoring_for_residue_opportunity_during_minimization(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose) → bool¶

The OrbitalsScore term requires the opportunity to update the Residue’s orbital coordinates: at the beginning of scoring and derivative evaluation.

C++: core::scoring::orbitals::OrbitalsScore::requires_a_setup_for_scoring_for_residue_opportunity_during_minimization(const class core::pose::Pose &) const –> bool

requires_a_setup_for_scoring_for_residue_opportunity_during_regular_scoring(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, pose: core::pose::Pose) → bool¶

Does this EnergyMethod require the opportunity to examine the residue before (regular) scoring begins? Not: all energy methods would. The ScoreFunction will not ask energy methods to examine residues that are uninterested in doing so. The default implmentation of this function returns false

C++: core::scoring::methods::EnergyMethod::requires_a_setup_for_scoring_for_residue_opportunity_during_regular_scoring(const class core::pose::Pose &) const –> bool

requires_a_setup_for_scoring_for_residue_pair_opportunity(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, pose: core::pose::Pose) → bool¶

Does this EnergyMethod require the opportunity to examine each residue pair before scoring begins? Not: all energy methods would. The ScoreFunction will not ask energy methods to examine residue pairs that are uninterested in doing so.

C++: core::scoring::methods::TwoBodyEnergy::requires_a_setup_for_scoring_for_residue_pair_opportunity(const class core::pose::Pose &) const –> bool

residue_pair_energy(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, res1: pyrosetta.rosetta.core.conformation.Residue, res2: pyrosetta.rosetta.core.conformation.Residue, : pyrosetta.rosetta.core.pose.Pose, : pyrosetta.rosetta.core.scoring.ScoreFunction, emap: pyrosetta.rosetta.core.scoring.EMapVector) → None¶: C++: core::scoring::orbitals::OrbitalsScore::residue_pair_energy(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

residue_pair_energy_ext(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, rsd1: pyrosetta.rosetta.core.conformation.Residue, rsd2: pyrosetta.rosetta.core.conformation.Residue, min_data: core::scoring::ResPairMinimizationData, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, emap: core::scoring::EMapVector) → None¶

Evaluate the two-body energies for a particular residue, in the context of a: given Pose, and with the help of a piece of cached data for minimization, increment those two body energies into the input EnergyMap. The calling function must guarantee that this EnergyMethod has had the opportunity to update the input ResPairMinimizationData object for the given residues in a call to setup_for_minimizing_for_residue_pair before this function is invoked. This function should not be called unless the use_extended_residue_pair_energy_interface() method returns “true”. Default implementation provided by this base class calls utility::exit().

C++: core::scoring::methods::TwoBodyEnergy::residue_pair_energy_ext(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::scoring::ResPairMinimizationData &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

scfxn_rules_for_energy(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, hydrogen_interaction: bool, backbone_interaction: bool, orbtype1: int, htype: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup.h_type, orbtype2: int, energy: float, emap: pyrosetta.rosetta.core.scoring.EMapVector) → None¶: C++: core::scoring::orbitals::OrbitalsScore::scfxn_rules_for_energy(bool, bool, unsigned long, enum core::scoring::orbitals::OrbitalsLookup::h_type, unsigned long, double, class core::scoring::EMapVector &) const –> void

scfxn_rules_for_weight(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, hydrogen_interaction: bool, backbone_interaction: bool, orbtype1: int, htype: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsLookup.h_type, orbtype2: int, emap: pyrosetta.rosetta.core.scoring.EMapVector) → float¶: C++: core::scoring::orbitals::OrbitalsScore::scfxn_rules_for_weight(bool, bool, unsigned long, enum core::scoring::orbitals::OrbitalsLookup::h_type, unsigned long, const class core::scoring::EMapVector &) const –> double

score_types(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod) → pyrosetta.rosetta.utility.vector1_core_scoring_ScoreType¶

Returns the score types that this energy method computes.

C++: core::scoring::methods::EnergyMethod::score_types() const –> const class utility::vector1<enum core::scoring::ScoreType, class std::allocator<enum core::scoring::ScoreType> > &

setup_for_derivatives(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose, : pyrosetta.rosetta.core.scoring.ScoreFunction) → None¶: C++: core::scoring::orbitals::OrbitalsScore::setup_for_derivatives(class core::pose::Pose &, const class core::scoring::ScoreFunction &) const –> void

setup_for_derivatives_for_residue(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, rsd: pyrosetta.rosetta.core.conformation.Residue, pose: pyrosetta.rosetta.core.pose.Pose, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction, min_data: pyrosetta.rosetta.core.scoring.ResSingleMinimizationData, : pyrosetta.rosetta.basic.datacache.BasicDataCache) → None¶

Update the orbital coordinates before derivatives are evaluated

C++: core::scoring::orbitals::OrbitalsScore::setup_for_derivatives_for_residue(const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::ResSingleMinimizationData &, class basic::datacache::BasicDataCache &) const –> void

setup_for_derivatives_for_residue_pair(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, rsd1: pyrosetta.rosetta.core.conformation.Residue, rsd2: pyrosetta.rosetta.core.conformation.Residue, minsingle_data1: core::scoring::ResSingleMinimizationData, minsingle_data2: core::scoring::ResSingleMinimizationData, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, data_cache: core::scoring::ResPairMinimizationData) → None¶

Do any setup work necessary before evaluating the derivatives for this residue pair

C++: core::scoring::methods::TwoBodyEnergy::setup_for_derivatives_for_residue_pair(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::scoring::ResSingleMinimizationData &, const class core::scoring::ResSingleMinimizationData &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::ResPairMinimizationData &) const –> void

setup_for_minimizing(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose, : pyrosetta.rosetta.core.scoring.ScoreFunction, : pyrosetta.rosetta.core.kinematics.MinimizerMapBase) → None¶: C++: core::scoring::orbitals::OrbitalsScore::setup_for_minimizing(class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::kinematics::MinimizerMapBase &) const –> void

setup_for_minimizing_for_residue(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, rsd: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, minmap: core::kinematics::MinimizerMapBase, residue_data_cache: pyrosetta.rosetta.basic.datacache.BasicDataCache, res_data_cache: core::scoring::ResSingleMinimizationData) → None¶

Called at the beginning of minimization, allowing this energy method to cache data: pertinent for a single residue in the the ResPairMinimizationData that is used for a particular residue in the context of a particular Pose. This base class provides a noop implementation for this function if there is nothing that the derived class needs to perform in this setup phase.

C++: core::scoring::methods::TwoBodyEnergy::setup_for_minimizing_for_residue(const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::kinematics::MinimizerMapBase &, class basic::datacache::BasicDataCache &, class core::scoring::ResSingleMinimizationData &) const –> void

setup_for_minimizing_for_residue_pair(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, rsd1: pyrosetta.rosetta.core.conformation.Residue, rsd2: pyrosetta.rosetta.core.conformation.Residue, pose: pyrosetta.rosetta.core.pose.Pose, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction, minmap: pyrosetta.rosetta.core.kinematics.MinimizerMapBase, res1_data_cache: pyrosetta.rosetta.core.scoring.ResSingleMinimizationData, res2_data_cache: pyrosetta.rosetta.core.scoring.ResSingleMinimizationData, data_cache: pyrosetta.rosetta.core.scoring.ResPairMinimizationData) → None¶: C++: core::scoring::orbitals::OrbitalsScore::setup_for_minimizing_for_residue_pair(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::kinematics::MinimizerMapBase &, const class core::scoring::ResSingleMinimizationData &, const class core::scoring::ResSingleMinimizationData &, class core::scoring::ResPairMinimizationData &) const –> void

setup_for_packing(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : core::pose::Pose, : pyrosetta.rosetta.utility.vector1_bool, : pyrosetta.rosetta.utility.vector1_bool) → None¶

if an energy method needs to cache data in the Energies object,: before packing begins, then it does so during this function. The packer must ensure this function is called. The default behavior is to do nothing.

C++: core::scoring::methods::EnergyMethod::setup_for_packing(class core::pose::Pose &, const class utility::vector1<bool, class std::allocator<bool> > &, const class utility::vector1<bool, class std::allocator<bool> > &) const –> void

setup_for_packing_with_rotsets(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, pose: core::pose::Pose, rotsets: core::pack_basic::RotamerSetsBase, sfxn: core::scoring::ScoreFunction) → None¶

if an energy method needs to cache data in the Energies object,

before packing begins and requires access to the RotamerSets object, then it does so during this function. The default behavior is to do nothing.

The exact order of events when setting up for packing are as follows:

setup_for_packing() is called for all energy methods
rotamers are built
setup_for_packing_with_rotsets() is called for all energy methods
prepare_rotamers_for_packing() is called for all energy methods
The energy methods are asked to score all rotamers and rotamer pairs
Annealing

The pose is specifically non-const here so that energy methods can store data in it

: Used in ApproximateBuriedUnsatPenalty to pre-compute compatible rotamers

C++: core::scoring::methods::EnergyMethod::setup_for_packing_with_rotsets(class core::pose::Pose &, const class std::shared_ptr<class core::pack_basic::RotamerSetsBase> &, const class core::scoring::ScoreFunction &) const –> void

setup_for_scoring(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, pose: pyrosetta.rosetta.core.pose.Pose, weights: pyrosetta.rosetta.core.scoring.ScoreFunction) → None¶: C++: core::scoring::orbitals::OrbitalsScore::setup_for_scoring(class core::pose::Pose &, const class core::scoring::ScoreFunction &) const –> void

setup_for_scoring_for_residue(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, rsd: pyrosetta.rosetta.core.conformation.Residue, pose: pyrosetta.rosetta.core.pose.Pose, sfxn: pyrosetta.rosetta.core.scoring.ScoreFunction, min_data: pyrosetta.rosetta.core.scoring.ResSingleMinimizationData) → None¶

Update the orbital coordinates before scores are evaluated

C++: core::scoring::orbitals::OrbitalsScore::setup_for_scoring_for_residue(const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::ResSingleMinimizationData &) const –> void

setup_for_scoring_for_residue_pair(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, rsd1: pyrosetta.rosetta.core.conformation.Residue, rsd2: pyrosetta.rosetta.core.conformation.Residue, minsingle_data1: core::scoring::ResSingleMinimizationData, minsingle_data2: core::scoring::ResSingleMinimizationData, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, data_cache: core::scoring::ResPairMinimizationData) → None¶

Do any setup work should the coordinates of a pair of residues, who are still guaranteed to be: of the same residue type as when setup_for_minimizing_for_residue was called, have changed so dramatically as to possibly require some amount of setup work before scoring should proceed

C++: core::scoring::methods::TwoBodyEnergy::setup_for_scoring_for_residue_pair(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::scoring::ResSingleMinimizationData &, const class core::scoring::ResSingleMinimizationData &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::ResPairMinimizationData &) const –> void

show_additional_info(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod, : pyrosetta.rosetta.std.ostream, : core::pose::Pose, : bool) → None¶

show additional information of the energy method

C++: core::scoring::methods::EnergyMethod::show_additional_info(std::ostream &, class core::pose::Pose &, bool) const –> void

sidechain_sidechain_energy(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy, rsd1: pyrosetta.rosetta.core.conformation.Residue, rsd2: pyrosetta.rosetta.core.conformation.Residue, pose: core::pose::Pose, sfxn: core::scoring::ScoreFunction, emap: core::scoring::EMapVector) → None¶

Evaluate the interaction between the sidechain of rsd1 and the: sidechain of rsd2 and accumulate the unweighted energies. The sum bb_bb(r1,r2) + bb_sc(r1,r2) + bb_sc(r2,r1) + sc_sc( r1,r2) must equal the unweighted result of a call to residue_pair_energy. By default, bb_bb & bb_sc return 0 and sc_sc returns residue pair energy.

C++: core::scoring::methods::TwoBodyEnergy::sidechain_sidechain_energy(const class core::conformation::Residue &, const class core::conformation::Residue &, const class core::pose::Pose &, const class core::scoring::ScoreFunction &, class core::scoring::EMapVector &) const –> void

update_residue_for_packing(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScore, : pyrosetta.rosetta.core.pose.Pose, resid: int) → None¶: C++: core::scoring::orbitals::OrbitalsScore::update_residue_for_packing(class core::pose::Pose &, unsigned long) const –> void

use_extended_intrares_energy_interface(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy) → bool¶

Derived classes wishing to invoke the alternate, extended interface for eval_intrares_energy: during minimization routines should return “true” when this function is invoked on them. This class provides a default “return false” implementation so that classes not desiring to take advantage of this alternate interface need to do nothing.

C++: core::scoring::methods::TwoBodyEnergy::use_extended_intrares_energy_interface() const –> bool

use_extended_residue_pair_energy_interface(self: pyrosetta.rosetta.core.scoring.methods.TwoBodyEnergy) → bool¶

Rely on the extended version of the residue_pair_energy function during score-function: evaluation in minimization? The extended version (below) takes a ResPairMinimizationData in which the derived base class has (or should have) cached a piece of data that will make residue-pair energy evaluation faster than its absense (e.g. a neighbor list). Derived energy methods should return ‘true’ from this function to use the extended interface. The default method implemented in this class returns ‘false’

C++: core::scoring::methods::TwoBodyEnergy::use_extended_residue_pair_energy_interface() const –> bool

version(self: pyrosetta.rosetta.core.scoring.methods.EnergyMethod) → int¶

Return the version of the energy method

C++: core::scoring::methods::EnergyMethod::version() const –> unsigned long

class pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScoreCreator¶

Bases: EnergyMethodCreator

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

create_energy_method(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScoreCreator, : pyrosetta.rosetta.core.scoring.methods.EnergyMethodOptions) → pyrosetta.rosetta.core.scoring.methods.EnergyMethod¶

Instantiate a new OrbitalsScore

C++: core::scoring::orbitals::OrbitalsScoreCreator::create_energy_method(const class core::scoring::methods::EnergyMethodOptions &) const –> class std::shared_ptr<class core::scoring::methods::EnergyMethod>

score_types_for_method(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsScoreCreator) → pyrosetta.rosetta.utility.vector1_core_scoring_ScoreType¶

Return the set of score types claimed by the EnergyMethod: this EnergyMethodCreator creates in its create_energy_method() function

C++: core::scoring::orbitals::OrbitalsScoreCreator::score_types_for_method() const –> class utility::vector1<enum core::scoring::ScoreType, class std::allocator<enum core::scoring::ScoreType> >

class pyrosetta.rosetta.core.scoring.orbitals.OrbitalsStatistics¶

Bases: pybind11_object

C_pi_sp2 = <orbital_type_name.C_pi_sp2: 1>¶

N_p_sp2 = <orbital_type_name.N_p_sp2: 3>¶

N_pi_sp2 = <orbital_type_name.N_pi_sp2: 2>¶

O_p_sp2 = <orbital_type_name.O_p_sp2: 5>¶

O_p_sp3 = <orbital_type_name.O_p_sp3: 6>¶

O_pi_sp2 = <orbital_type_name.O_pi_sp2: 4>¶

S_p_sp3 = <orbital_type_name.S_p_sp3: 7>¶

bb_stats(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsStatistics, pdb: pyrosetta.rosetta.core.pose.Pose) → None¶: C++: core::scoring::orbitals::OrbitalsStatistics::bb_stats(class core::pose::Pose &) –> void

get_2D_histogram(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsStatistics) → pyrosetta.rosetta.numeric.histograms.TwoDHistogram_unsigned_long_long_t¶: C++: core::scoring::orbitals::OrbitalsStatistics::get_2D_histogram() –> class numeric::histograms::TwoDHistogram<unsigned long, long>

get_histogram_vector(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsStatistics) → pyrosetta.rosetta.utility.vector1_numeric_histograms_TwoDHistogram_unsigned_long_long_t¶: C++: core::scoring::orbitals::OrbitalsStatistics::get_histogram_vector() –> class utility::vector1<class numeric::histograms::TwoDHistogram<unsigned long, long>, class std::allocator<class numeric::histograms::TwoDHistogram<unsigned long, long> > >

get_number_of_histograms(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsStatistics) → int¶: C++: core::scoring::orbitals::OrbitalsStatistics::get_number_of_histograms() –> unsigned long

increment_histogram_bin(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsStatistics, distance: float, angle: float, histogram: pyrosetta.rosetta.numeric.histograms.TwoDHistogram_unsigned_long_long_t) → None¶

Undefined, commenting out to fix PyRosetta build void bb_stats(core::pose::Pose & pose);

C++: core::scoring::orbitals::OrbitalsStatistics::increment_histogram_bin(double &, double &, class numeric::histograms::TwoDHistogram<unsigned long, long> &) –> void

class orbital_type_name¶

Bases: pybind11_object

Members:

C_pi_sp2

N_pi_sp2

N_p_sp2

O_pi_sp2

O_p_sp2

O_p_sp3

S_p_sp3

C_pi_sp2 = <orbital_type_name.C_pi_sp2: 1>¶

N_p_sp2 = <orbital_type_name.N_p_sp2: 3>¶

N_pi_sp2 = <orbital_type_name.N_pi_sp2: 2>¶

O_p_sp2 = <orbital_type_name.O_p_sp2: 5>¶

O_p_sp3 = <orbital_type_name.O_p_sp3: 6>¶

O_pi_sp2 = <orbital_type_name.O_pi_sp2: 4>¶

S_p_sp3 = <orbital_type_name.S_p_sp3: 7>¶

property name¶

property value¶

sc_H_orbital(self: pyrosetta.rosetta.core.scoring.orbitals.OrbitalsStatistics, pose: pyrosetta.rosetta.core.pose.Pose) → None¶: C++: core::scoring::orbitals::OrbitalsStatistics::sc_H_orbital(class core::pose::Pose &) –> void