#include <OrbitalsScore.hh>

Inheritance diagram for core::scoring::orbitals::OrbitalsScore:

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Public Member Functions
	OrbitalsScore ()

	OrbitalsScore (methods::EnergyMethodOptions const &)

methods::EnergyMethodOP	clone () const override

void	setup_for_scoring (pose::Pose &pose, ScoreFunction const &weights) const override
	if an energy method needs to cache something in the pose (e.g. in pose.energies()), before scoring begins, it must do so in this method. All long range energy functions must initialize their LREnergyContainers before scoring begins. The default is to do nothing. More...

void	setup_for_derivatives (pose::Pose &pose, ScoreFunction const &) const override
	Called immediately before atom- and DOF-derivatives are calculated allowing the derived class a chance to prepare for future calls. More...

void	eval_residue_pair_derivatives (conformation::Residue const &rsd1, conformation::Residue const &rsd2, ResSingleMinimizationData const &, ResSingleMinimizationData const &, ResPairMinimizationData const &, pose::Pose const &, EnergyMap const &, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs) const override
	Evaluate the derivative for an atom in rsd1 with respect to rsd2 in the context of a particular pose, and increment the F1 and F2 vectors. 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 ResPairMinimizationData object for the given residue in a call to prepare_for_minimization before this function is invoked. DEPRECATED. Too slow. Too much overhead for each atom; slowed fast-relax runs by ~40%. More...

void	setup_for_minimizing_for_residue_pair (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &minmap, ResSingleMinimizationData const &res1_data_cache, ResSingleMinimizationData const &res2_data_cache, ResPairMinimizationData &data_cache) const override
	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. More...

void	setup_for_minimizing (pose::Pose &pose, ScoreFunction const &, kinematics::MinimizerMapBase const &) const override
	Called at the beginning of atom tree minimization, this method allows the derived class the opportunity to initialize pertinent data that will be used during minimization. During minimzation, the chemical structure of the pose is constant, so assumptions on the number of atoms per residue and their identities are safe so long as the pose's Energies object's "use_nblist()" method returns true. More...

void	finalize_total_energy (pose::Pose &pose, ScoreFunction const &, EnergyMap &) const override
	called by the ScoreFunction at the end of energy evaluation. The derived class has the opportunity to accumulate a score into the pose's total_energy EnergyMap. WholeStructure energies operate within this method; any method using a NeighborList during minimization would also operate within this function call. More...

void	finalize_after_derivatives (pose::Pose &pose, ScoreFunction const &) const override
	called at the end of derivatives evaluation More...

void	eval_intrares_energy (core::conformation::Residue const &, core::pose::Pose const &, core::scoring::ScoreFunction const &, core::scoring::EnergyMap &) const override
	Evaluate the intra-residue energy for a given residue. More...

bool	defines_intrares_energy (const core::scoring::EnergyMap &) const override
	Two body energies are able to define intra-residue energies, and to do so only in the presence of certain non-zero weights. The ScoreFunction will hand over its weight set as it asks whether the energy method defines an intraresidue energy or not. More...

void	residue_pair_energy (core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::pose::Pose const &, core::scoring::ScoreFunction const &, EnergyMap &emap) const override
	Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap. More...

bool	requires_a_setup_for_scoring_for_residue_opportunity_during_minimization (pose::Pose const &pose) const override
	The OrbitalsScore term requires the opportunity to update the Residue's orbital coordinates at the beginning of scoring and derivative evaluation. More...

void	setup_for_scoring_for_residue (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, ResSingleMinimizationData &min_data) const override
	Update the orbital coordinates before scores are evaluated. More...

bool	requires_a_setup_for_derivatives_for_residue_opportunity (pose::Pose const &pose) const override
	The OrbitalsScore term must update the Residue's orbital coordinates before derivative evaluation. More...

void	setup_for_derivatives_for_residue (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, ResSingleMinimizationData &min_data, basic::datacache::BasicDataCache &) const override
	Update the orbital coordinates before derivatives are evaluated. More...

core::Real	atomic_interaction_cutoff () const override
	This is very wrong. More...

void	indicate_required_context_graphs (utility::vector1< bool > &) const override
	Indicate in the context-graphs-required list which context-graphs this energy method requires that the Pose maintain when doing neighbor evaluation. Context graphs are allowed. More...

bool	minimize_in_whole_structure_context (pose::Pose const &) const override
	Should this EnergyMethod have score and derivative evaluation evaluated only in the context of the whole Pose, or can it be included in a decomposed manner for a residue or a set of residue-pairs that are not part of the Pose that's serving as their context? The default method implemented in the base class returns true in order to grandfather in EnergyMethods that have not had their derivatives changed to take advantage of the new derivative-evaluation machinery. Methods that return "true" will not have their residue-energy(-ext) / residue-pair-energy(-ext) methods invoked by the ScoreFunction during its traversal of the MinimizationGraph, and instead will be asked to perform all their work during finalize_total_energies(). Similarly, they will be expected to perform all their work during eval_atom_deriv() instead of during the ScoreFunction's traversal of the MinimizationGraph for derivative evaluation. IMPORTANT: Methods that return "true" cannot be included in RTMin. More...

void	prepare_rotamers_for_packing (pose::Pose const &pose, conformation::RotamerSetBase &set) const override
	If an energy method needs to cache data in a packing::RotamerSet object before rotamer energies are calculated, it does so during this function. The packer must ensure this function is called. The default behavior is to do nothing. More...

void	update_residue_for_packing (pose::Pose &, Size resid) const override
	If the pose changes in the middle of a packing (as happens in rotamer trials) and if an energy method needs to cache data in the pose that corresponds to its current state, then the method must update that data when this function is called. The packer must ensure this function gets called. The default behavior is to do nothing. More...

void	scfxn_rules_for_energy (bool hydrogen_interaction, bool backbone_interaction, core::Size orbtype1, OrbitalsLookup::h_type htype, core::Size orbtype2, core::Real energy, EnergyMap &emap) const

core::Real	scfxn_rules_for_weight (bool hydrogen_interaction, bool backbone_interaction, core::Size orbtype1, OrbitalsLookup::h_type htype, core::Size orbtype2, EnergyMap const &emap) const

void	get_E_haro_one_way (core::pose::Pose const &pose, core::id::AtomID const &atom1, core::id::AtomID const &atom2, EnergyMap &emap) const

void	get_E_haro_one_way (core::conformation::Residue const &res1, core::conformation::Residue const &res2, EnergyMap &emap) const

void	get_E_hpol_one_way (core::pose::Pose const &pose, core::id::AtomID const &atom1, core::id::AtomID const &atom2, EnergyMap &emap) const

void	get_E_hpol_one_way (core::conformation::Residue const &res1, core::conformation::Residue const &res2, EnergyMap &emap) const

void	get_orb_orb_E (core::pose::Pose const &pose, core::id::AtomID const &atom1, core::id::AtomID const &atom2, EnergyMap &emap) const

void	get_orb_orb_E (core::conformation::Residue const &res1, core::conformation::Residue const &res2, EnergyMap &emap) const

void	get_orb_H_distance_and_energy (core::conformation::Residue const &res1, core::Size const &Aindex, numeric::xyzVector< core::Real > const &Axyz, numeric::xyzVector< core::Real > const &Hxyz, numeric::xyzVector< core::Real > const &Dxyz, core::Real &sc_energy, core::Real &bb_h_energy, OrbitalsLookup::h_type htype, bool bb_h_flag, EnergyMap &emap) const

void	assign_haro_derivs_one_way (core::conformation::Residue const &res1, core::conformation::Residue const &res2, EnergyMap const &weights, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs) const

void	assign_hpol_derivs_one_way (core::conformation::Residue const &res1, core::conformation::Residue const &res2, EnergyMap const &weights, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs) const

bool	orb_orb_rules (const core::Size orb_type_name1, const core::Size orb_type_name2) const

void	assign_orb_H_derivs (core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::Size &atom_index, numeric::xyzVector< core::Real > const &atom_xyz, core::Size const &H_index, numeric::xyzVector< core::Real > const &H_xyz, OrbitalsLookup::h_type htype, EnergyMap const &weights, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs) const

void	assign_orb_orb_derivs (core::conformation::Residue const &res1, core::conformation::Residue const &res2, EnergyMap const &weights, utility::vector1< DerivVectorPair > &r1_atom_derivs, utility::vector1< DerivVectorPair > &r2_atom_derivs) const

Public Member Functions inherited from core::scoring::methods::ContextDependentTwoBodyEnergy
	ContextDependentTwoBodyEnergy (EnergyMethodCreatorOP creator)

	~ContextDependentTwoBodyEnergy () override

EnergyMethodType	method_type () const override
	Return one of the 7 kinds of energy methods that exist: e.g. context-dependent-one-body vs whole-structure. More...

Public Member Functions inherited from core::scoring::methods::ShortRangeTwoBodyEnergy
	ShortRangeTwoBodyEnergy (EnergyMethodCreatorOP)
	Constructor with EnergyMethodCreator to provide to the EnergyMethod grandparent the list of the ScoreTypes this EnergyMethod is responsible for computing. More...

	~ShortRangeTwoBodyEnergy () override

virtual bool	divides_backbone_and_sidechain_energetics () const
	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. More...

void	evaluate_rotamer_pair_energies (conformation::RotamerSetBase const &set1, conformation::RotamerSetBase const &set2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap const &weights, ObjexxFCL::FArray2D< core::PackerEnergy > &energy_table) const override
	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. More...

void	evaluate_rotamer_background_energies (conformation::RotamerSetBase const &set, conformation::Residue const &residue, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap const &weights, utility::vector1< core::PackerEnergy > &energy_vector) const override
	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. More...

void	evaluate_rotamer_background_energy_maps (conformation::RotamerSetBase const &set, conformation::Residue const &residue, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap const &weights, utility::vector1< EnergyMap > &emaps) const override
	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. More...

Public Member Functions inherited from core::scoring::methods::TwoBodyEnergy
	TwoBodyEnergy (EnergyMethodCreatorOP)
	Constructor, requiring an EnergyMethodCreator. No default constructor provided to force EnergyMethod writers to provide an energy-method-creator at construction time. More...

	~TwoBodyEnergy () override

virtual bool	defines_score_for_residue_pair (conformation::Residue const &res1, conformation::Residue const &res2, bool res_moving_wrt_eachother) const
	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. More...

virtual bool	use_extended_residue_pair_energy_interface () const
	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'. More...

virtual void	residue_pair_energy_ext (conformation::Residue const &rsd1, conformation::Residue const &rsd2, ResPairMinimizationData const &min_data, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
	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(). More...

virtual void	setup_for_minimizing_for_residue (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &minmap, basic::datacache::BasicDataCache &residue_data_cache, ResSingleMinimizationData &res_data_cache) const
	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. More...

virtual bool	requires_a_setup_for_scoring_for_residue_pair_opportunity (pose::Pose const &pose) const
	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. More...

virtual void	setup_for_scoring_for_residue_pair (conformation::Residue const &rsd1, conformation::Residue const &rsd2, ResSingleMinimizationData const &minsingle_data1, ResSingleMinimizationData const &minsingle_data2, pose::Pose const &pose, ScoreFunction const &sfxn, ResPairMinimizationData &data_cache) const
	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. More...

virtual bool	requires_a_setup_for_derivatives_for_residue_pair_opportunity (pose::Pose const &pose) const
	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. More...

virtual void	setup_for_derivatives_for_residue_pair (conformation::Residue const &rsd1, conformation::Residue const &rsd2, ResSingleMinimizationData const &minsingle_data1, ResSingleMinimizationData const &minsingle_data2, pose::Pose const &pose, ScoreFunction const &sfxn, ResPairMinimizationData &data_cache) const
	Do any setup work necessary before evaluating the derivatives for this residue pair. More...

virtual void	backbone_backbone_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
	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. More...

virtual void	backbone_sidechain_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
	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. More...

virtual void	sidechain_sidechain_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
	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. More...

virtual bool	defines_intrares_energy_for_residue (conformation::Residue const &res) const
	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. More...

virtual bool	use_extended_intrares_energy_interface () const
	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. More...

virtual void	eval_intrares_energy_ext (conformation::Residue const &rsd, ResSingleMinimizationData const &data_cache, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
	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. More...

virtual void	eval_intrares_derivatives (conformation::Residue const &rsd, ResSingleMinimizationData const &min_data, pose::Pose const &pose, EnergyMap const &weights, utility::vector1< DerivVectorPair > &atom_derivs) const
	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. More...

virtual bool	defines_intrares_dof_derivatives (pose::Pose const &p) const
	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. More...

virtual utility::vector1< id::PartialAtomID >	atoms_with_dof_derivatives (conformation::Residue const &res, pose::Pose const &p) const
	For a particular residue, list which atoms go into defining the DOF derivatives, including any atoms on adjacent residues. The Pose is provided for context, but there is no requirement that res be a member of that Pose. More...

virtual Real	eval_intraresidue_dof_derivative (conformation::Residue const &rsd, ResSingleMinimizationData const &min_data, id::DOF_ID const &dof_id, id::TorsionID const &torsion_id, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap const &weights) const
	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. More...

virtual void	bump_energy_full (conformation::Residue const &, conformation::Residue const &, pose::Pose const &, ScoreFunction const &, EnergyMap &) const

virtual void	bump_energy_backbone (conformation::Residue const &, conformation::Residue const &, pose::Pose const &, ScoreFunction const &, EnergyMap &) const

virtual void	evaluate_rotamer_intrares_energies (conformation::RotamerSetBase const &set, pose::Pose const &pose, ScoreFunction const &sfxn, utility::vector1< core::PackerEnergy > &energies) const
	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. More...

virtual void	evaluate_rotamer_intrares_energy_maps (conformation::RotamerSetBase const &set, pose::Pose const &pose, ScoreFunction const &sfxn, utility::vector1< EnergyMap > &emaps) const
	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. More...

virtual void	setup_for_scoring_for_residue (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, basic::datacache::BasicDataCache &residue_data_cache) const
	Do any setup work before scoring, caching any slow-to-compute data that will be used during energy evaluation inside of the input Residue object's data cache. (The Residue on the whole is given as a constant reference, but non-constant access to its data cache is granted.) More...

Public Member Functions inherited from core::scoring::methods::EnergyMethod
	EnergyMethod (EnergyMethodCreatorOP creator)
	Constructor with EnergyMethodCreator, which lists the score types that this energy method is responsible for. More...

virtual void	setup_for_packing (pose::Pose &, utility::vector1< bool > const &, utility::vector1< bool > const &) const
	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. More...

virtual void	setup_for_packing_with_rotsets (pose::Pose &pose, pack_basic::RotamerSetsBaseOP const &rotsets, ScoreFunction const &sfxn) const
	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. More...

virtual bool	requires_a_setup_for_scoring_for_residue_opportunity_during_regular_scoring (pose::Pose const &pose) const
	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. More...

virtual void	setup_for_scoring_for_residue (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, basic::datacache::BasicDataCache &residue_data_cache) const
	Do any setup work before scoring, caching any slow-to-compute data that will be used during energy evaluation inside of the input Residue object's data cache. (The Residue on the whole is given as a constant reference, but non-constant access to its data cache is granted.) More...

virtual void	finalize_after_minimizing (pose::Pose &pose) const
	Called after minimization, allowing a derived class to do some teardown steps. More...

virtual bool	defines_high_order_terms (pose::Pose const &) const
	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". More...

virtual bool	has_atomistic_energies () const
	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. More...

virtual bool	has_atomistic_pairwise_energies () const
	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. More...

virtual void	atomistic_energy (core::Size atmno, conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &scorefxn, EnergyMap &emap) const
	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() More...

virtual void	atomistic_pair_energy (core::Size atmno1, conformation::Residue const &rsd1, core::Size atomno2, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &scorefxn, EnergyMap &emap) const
	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() More...

virtual void	eval_atom_derivative (id::AtomID const &id, pose::Pose const &pose, kinematics::DomainMap const &domain_map, ScoreFunction const &sfxn, EnergyMap const &emap, Vector &F1, Vector &F2) const
	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. More...

ScoreTypes const &	score_types () const
	Returns the score types that this energy method computes. More...

virtual void	show_additional_info (std::ostream &, pose::Pose &, bool) const
	show additional information of the energy method More...

virtual void	provide_citation_info (basic::citation_manager::CitationCollectionList &) const
	Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More...

Public Attributes
	__pad0__:ContextDependentTwoBodyEnergy parent

Private Member Functions
core::Size	version () const override
	Return the version of the energy method. More...

void	compute_orb_orb_E (core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::Size res1_orb, core::Size res2_orb, core::Size res1_atomno, core::Size res2_atomno, EnergyMap &emap) const

Private Attributes
OrbitalsLookup const &	lookup_table_

core::Real const	max_orbital_dist_squared_

std::map< core::chemical::orbitals::orbital_type_enum, core::Real >	min_orb_dist_enum_map_

core::Real	max_dist_squared_

Additional Inherited Members
Public Types inherited from core::scoring::methods::ContextDependentTwoBodyEnergy
typedef ShortRangeTwoBodyEnergy	parent

Public Types inherited from core::scoring::methods::ShortRangeTwoBodyEnergy
typedef TwoBodyEnergy	parent

Public Types inherited from core::scoring::methods::TwoBodyEnergy
typedef EnergyMethod	parent

Public Types inherited from core::scoring::methods::EnergyMethod
typedef utility::VirtualBase	parent

Protected Member Functions inherited from core::scoring::methods::EnergyMethod
void	set_score_types (EnergyMethodCreatorOP creator)
	Override the entirety of the score types list if they were initialized incorrectly in a parent's constructor. More...

Constructor & Destructor Documentation

◆ OrbitalsScore() [1/2]

core::scoring::orbitals::OrbitalsScore::OrbitalsScore ( )

◆ OrbitalsScore() [2/2]

core::scoring::orbitals::OrbitalsScore::OrbitalsScore ( methods::EnergyMethodOptions const & )

Member Function Documentation

◆ assign_haro_derivs_one_way()

void core::scoring::orbitals::OrbitalsScore::assign_haro_derivs_one_way	(	core::conformation::Residue const &	res1,
		core::conformation::Residue const &	res2,
		EnergyMap const &	weights,
		utility::vector1< DerivVectorPair > &	r1_atom_derivs,
		utility::vector1< DerivVectorPair > &	r2_atom_derivs
	)		const

References assign_orb_H_derivs(), core::conformation::Residue::atom(), core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atoms_with_orb_index(), core::conformation::Residue::Haro_index(), core::scoring::orbitals::OrbitalsLookup::Haro_scOrbH, lookup_table_, max_dist_squared_, and core::conformation::Atom::xyz().

Referenced by eval_residue_pair_derivatives().

◆ assign_hpol_derivs_one_way()

void core::scoring::orbitals::OrbitalsScore::assign_hpol_derivs_one_way	(	core::conformation::Residue const &	res1,
		core::conformation::Residue const &	res2,
		EnergyMap const &	weights,
		utility::vector1< DerivVectorPair > &	r1_atom_derivs,
		utility::vector1< DerivVectorPair > &	r2_atom_derivs
	)		const

References assign_orb_H_derivs(), core::conformation::Residue::atom(), core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atoms_with_orb_index(), core::conformation::Residue::bonded_neighbor(), core::scoring::orbitals::OrbitalsLookup::Hpol_bbOrbH, core::conformation::Residue::Hpol_index(), core::scoring::orbitals::OrbitalsLookup::Hpol_scOrbH, lookup_table_, max_dist_squared_, and core::conformation::Atom::xyz().

Referenced by eval_residue_pair_derivatives().

◆ assign_orb_H_derivs()

void core::scoring::orbitals::OrbitalsScore::assign_orb_H_derivs	(	core::conformation::Residue const &	res1,
		core::conformation::Residue const &	res2,
		core::Size &	atom_index,
		numeric::xyzVector< core::Real > const &	atom_xyz,
		core::Size const &	H_index,
		numeric::xyzVector< core::Real > const &	H_xyz,
		OrbitalsLookup::h_type	htype,
		EnergyMap const &	weights,
		utility::vector1< DerivVectorPair > &	r1_atom_derivs,
		utility::vector1< DerivVectorPair > &	r2_atom_derivs
	)		const

References core::conformation::Residue::aa(), core::chemical::aa_phe, core::chemical::aa_trp, core::chemical::aa_tyr, core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::bonded_neighbor(), core::conformation::Residue::bonded_orbitals(), protocols::buns::energy, lookup_table_, core::scoring::orbitals::lookup_type_for_orbital_type(), max_orbital_dist_squared_, core::scoring::orbitals::OrbitalsLookup::OrbHdist_cosAOH_energy(), core::scoring::orbitals::OrbitalsLookup::OrbHdist_cosDHO_energy(), core::conformation::Residue::orbital_type_index(), core::conformation::Residue::orbital_xyz(), scfxn_rules_for_weight(), core::scoring::orbitals::surrogate_atom_for_orbital(), and core::conformation::Residue::xyz().

Referenced by assign_haro_derivs_one_way(), and assign_hpol_derivs_one_way().

◆ assign_orb_orb_derivs()

void core::scoring::orbitals::OrbitalsScore::assign_orb_orb_derivs	(	core::conformation::Residue const &	res1,
		core::conformation::Residue const &	res2,
		EnergyMap const &	weights,
		utility::vector1< DerivVectorPair > &	r1_atom_derivs,
		utility::vector1< DerivVectorPair > &	r2_atom_derivs
	)		const

References core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atom_type_index(), core::conformation::Residue::atoms_with_orb_index(), core::conformation::Residue::bonded_orbitals(), core::scoring::orbitals::OrbitalsLookup::Hpol_scOrbH, lookup_table_, orb_orb_rules(), core::conformation::Residue::orbital_type_index(), core::conformation::Residue::orbital_xyz(), core::scoring::orbitals::OrbitalsLookup::OrbOrbDist_cosAOD_energy(), core::scoring::orbitals::OrbitalsLookup::OrbOrbDist_cosDOA_energy(), scfxn_rules_for_weight(), core::scoring::orbitals::surrogate_atom_for_orbital(), and core::conformation::Residue::xyz().

Referenced by eval_residue_pair_derivatives().

◆ atomic_interaction_cutoff()

core::Distance core::scoring::orbitals::OrbitalsScore::atomic_interaction_cutoff ( ) const

overridevirtual

This is very wrong.

Implements core::scoring::methods::ShortRangeTwoBodyEnergy.

◆ clone()

methods::EnergyMethodOP core::scoring::orbitals::OrbitalsScore::clone ( ) const

overridevirtual

Implements core::scoring::methods::EnergyMethod.

◆ compute_orb_orb_E()

void core::scoring::orbitals::OrbitalsScore::compute_orb_orb_E	(	core::conformation::Residue const &	res1,
		core::conformation::Residue const &	res2,
		core::Size	res1_orb,
		core::Size	res2_orb,
		core::Size	res1_atomno,
		core::Size	res2_atomno,
		EnergyMap &	emap
	)		const

private

References core::scoring::orbitals::OrbitalsLookup::Hpol_scOrbH, lookup_table_, core::conformation::Residue::orbital_type_index(), core::conformation::Residue::orbital_xyz(), core::scoring::orbitals::OrbitalsLookup::OrbOrbDist_cosAOD_energy(), core::scoring::orbitals::OrbitalsLookup::OrbOrbDist_cosDOA_energy(), scfxn_rules_for_energy(), and core::conformation::Residue::xyz().

Referenced by get_orb_orb_E().

◆ defines_intrares_energy()

bool core::scoring::orbitals::OrbitalsScore::defines_intrares_energy ( const core::scoring::EnergyMap & weights ) const

overridevirtual

Two body energies are able to define intra-residue energies, and to do so only in the presence of certain non-zero weights. The ScoreFunction will hand over its weight set as it asks whether the energy method defines an intraresidue energy or not.

For example, the Etable method defines intra-residue energies only when one or more of the fa_intra_{atr,rep,sol} weights are non-zero.

Implements core::scoring::methods::TwoBodyEnergy.

◆ eval_intrares_energy()

void core::scoring::orbitals::OrbitalsScore::eval_intrares_energy	(	core::conformation::Residue const &	rsd,
		core::pose::Pose const &	pose,
		core::scoring::ScoreFunction const &	sfxn,
		core::scoring::EnergyMap &	emap
	)		const

overridevirtual

Evaluate the intra-residue energy for a given residue.

Implements core::scoring::methods::TwoBodyEnergy.

◆ eval_residue_pair_derivatives()

void core::scoring::orbitals::OrbitalsScore::eval_residue_pair_derivatives	(	conformation::Residue const &	rsd1,
		conformation::Residue const &	rsd2,
		ResSingleMinimizationData const &	,
		ResSingleMinimizationData const &	,
		ResPairMinimizationData const &	min_data,
		pose::Pose const &	pose,
		EnergyMap const &	weights,
		utility::vector1< DerivVectorPair > &	r1_atom_derivs,
		utility::vector1< DerivVectorPair > &	r2_atom_derivs
	)		const

overridevirtual

Evaluate the derivative for an atom in rsd1 with respect to rsd2 in the context of a particular pose, and increment the F1 and F2 vectors. 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 ResPairMinimizationData object for the given residue in a call to prepare_for_minimization before this function is invoked. DEPRECATED. Too slow. Too much overhead for each atom; slowed fast-relax runs by ~40%.

Evaluate the derivatives for all atoms on rsd1 and rsd2 with respect to each other and increment the derivatives in atom-derivatives vector1s. The calling function must guarantee that the r1_atom_derivs vector1 holds at least as many entries as there are atoms in rsd1, and that the r2_atom_derivs vector1 holds at least as many entries as there are atoms in rsd2.

Reimplemented from core::scoring::methods::TwoBodyEnergy.

References assign_haro_derivs_one_way(), assign_hpol_derivs_one_way(), and assign_orb_orb_derivs().

◆ finalize_after_derivatives()

void core::scoring::orbitals::OrbitalsScore::finalize_after_derivatives	(	pose::Pose &	,
		ScoreFunction const &
	)		const

overridevirtual

called at the end of derivatives evaluation

default implementation noop

Reimplemented from core::scoring::methods::EnergyMethod.

References core::pose::Pose::size(), and core::pose::Pose::update_orbital_coords().

◆ finalize_total_energy()

void core::scoring::orbitals::OrbitalsScore::finalize_total_energy	(	pose::Pose &	pose,
		ScoreFunction const &	sfxn,
		EnergyMap &	total_energy
	)		const

overridevirtual

called by the ScoreFunction at the end of energy evaluation. The derived class has the opportunity to accumulate a score into the pose's total_energy EnergyMap. WholeStructure energies operate within this method; any method using a NeighborList during minimization would also operate within this function call.

called at the end of energy evaluation

Reimplemented from core::scoring::methods::EnergyMethod.

References core::pose::Pose::size(), and core::pose::Pose::update_orbital_coords().

◆ get_E_haro_one_way() [1/2]

void core::scoring::orbitals::OrbitalsScore::get_E_haro_one_way	(	core::conformation::Residue const &	res1,
		core::conformation::Residue const &	res2,
		EnergyMap &	emap
	)		const

References core::conformation::Residue::atom(), core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atoms_with_orb_index(), core::conformation::Residue::bonded_neighbor(), protocols::buns::energy, get_orb_H_distance_and_energy(), core::conformation::Residue::Haro_index(), core::scoring::orbitals::OrbitalsLookup::Haro_scOrbH, lookup_table_, max_dist_squared_, core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().

◆ get_E_haro_one_way() [2/2]

void core::scoring::orbitals::OrbitalsScore::get_E_haro_one_way	(	core::pose::Pose const &	pose,
		core::id::AtomID const &	atom1,
		core::id::AtomID const &	atom2,
		EnergyMap &	emap
	)		const

References core::conformation::Residue::atom(), core::chemical::AtomType::atom_has_orbital(), core::conformation::Residue::atom_is_backbone(), core::chemical::ResidueType::atom_type(), core::id::AtomID::atomno(), core::conformation::Residue::bonded_neighbor(), core::pose::Pose::conformation(), protocols::buns::energy, get_orb_H_distance_and_energy(), core::scoring::orbitals::OrbitalsLookup::Haro_scOrbH, lookup_table_, max_dist_squared_, core::chemical::AtomType::name(), core::conformation::Conformation::residue(), core::id::AtomID::rsd(), core::conformation::Residue::type(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().

Referenced by residue_pair_energy().

◆ get_E_hpol_one_way() [1/2]

void core::scoring::orbitals::OrbitalsScore::get_E_hpol_one_way	(	core::conformation::Residue const &	res1,
		core::conformation::Residue const &	res2,
		EnergyMap &	emap
	)		const

References core::conformation::Residue::atom(), core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atoms_with_orb_index(), core::conformation::Residue::bonded_neighbor(), get_orb_H_distance_and_energy(), core::scoring::orbitals::OrbitalsLookup::Hpol_bbOrbH, core::conformation::Residue::Hpol_index(), core::scoring::orbitals::OrbitalsLookup::Hpol_scOrbH, lookup_table_, max_dist_squared_, core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().

◆ get_E_hpol_one_way() [2/2]

void core::scoring::orbitals::OrbitalsScore::get_E_hpol_one_way	(	core::pose::Pose const &	pose,
		core::id::AtomID const &	atom1,
		core::id::AtomID const &	atom2,
		EnergyMap &	emap
	)		const

References core::conformation::Residue::atom(), core::chemical::AtomType::atom_has_orbital(), core::conformation::Residue::atom_is_backbone(), core::chemical::ResidueType::atom_type(), core::id::AtomID::atomno(), core::conformation::Residue::bonded_neighbor(), core::pose::Pose::conformation(), get_orb_H_distance_and_energy(), core::scoring::orbitals::OrbitalsLookup::Hpol_bbOrbH, core::scoring::orbitals::OrbitalsLookup::Hpol_scOrbH, lookup_table_, max_dist_squared_, core::chemical::AtomType::name(), core::conformation::Conformation::residue(), core::id::AtomID::rsd(), core::conformation::Residue::type(), core::conformation::Atom::xyz(), and core::conformation::Residue::xyz().

Referenced by residue_pair_energy().

◆ get_orb_H_distance_and_energy()

void core::scoring::orbitals::OrbitalsScore::get_orb_H_distance_and_energy	(	core::conformation::Residue const &	res1,
		core::Size const &	Aindex,
		numeric::xyzVector< core::Real > const &	Axyz,
		numeric::xyzVector< core::Real > const &	Hxyz,
		numeric::xyzVector< core::Real > const &	Dxyz,
		core::Real &	sc_energy,
		core::Real &	bb_h_energy,
		OrbitalsLookup::h_type	htype,
		bool	bb_h_flag,
		EnergyMap &	emap
	)		const

References core::conformation::Residue::bonded_orbitals(), lookup_table_, core::scoring::orbitals::lookup_type_for_orbital_type(), max_orbital_dist_squared_, core::scoring::orbitals::OrbitalsLookup::OrbHdist_cosAOH_energy(), core::scoring::orbitals::OrbitalsLookup::OrbHdist_cosDHO_energy(), core::conformation::Residue::orbital_type_index(), core::conformation::Residue::orbital_xyz(), and scfxn_rules_for_energy().

Referenced by get_E_haro_one_way(), and get_E_hpol_one_way().

◆ get_orb_orb_E() [1/2]

void core::scoring::orbitals::OrbitalsScore::get_orb_orb_E	(	core::conformation::Residue const &	res1,
		core::conformation::Residue const &	res2,
		EnergyMap &	emap
	)		const

References core::conformation::Residue::atom_is_backbone(), core::conformation::Residue::atom_type_index(), core::conformation::Residue::atoms_with_orb_index(), core::conformation::Residue::bonded_orbitals(), compute_orb_orb_E(), and orb_orb_rules().

◆ get_orb_orb_E() [2/2]

void core::scoring::orbitals::OrbitalsScore::get_orb_orb_E	(	core::pose::Pose const &	pose,
		core::id::AtomID const &	atom1,
		core::id::AtomID const &	atom2,
		EnergyMap &	emap
	)		const

References core::chemical::AtomType::atom_has_orbital(), core::chemical::ResidueType::atom_is_backbone(), core::chemical::ResidueType::atom_type(), core::conformation::Residue::atom_type_index(), core::id::AtomID::atomno(), core::conformation::Residue::bonded_orbitals(), compute_orb_orb_E(), core::pose::Pose::conformation(), orb_orb_rules(), core::conformation::Conformation::residue(), core::id::AtomID::rsd(), and core::conformation::Residue::type().

Referenced by residue_pair_energy().

◆ indicate_required_context_graphs()

void core::scoring::orbitals::OrbitalsScore::indicate_required_context_graphs ( utility::vector1< bool > & context_graphs_required ) const

overridevirtual

Indicate in the context-graphs-required list which context-graphs this energy method requires that the Pose maintain when doing neighbor evaluation. Context graphs are allowed.

Implements core::scoring::methods::EnergyMethod.

◆ minimize_in_whole_structure_context()

bool core::scoring::orbitals::OrbitalsScore::minimize_in_whole_structure_context ( pose::Pose const & ) const

inlineoverridevirtual

Should this EnergyMethod have score and derivative evaluation evaluated only in the context of the whole Pose, or can it be included in a decomposed manner for a residue or a set of residue-pairs that are not part of the Pose that's serving as their context? The default method implemented in the base class returns true in order to grandfather in EnergyMethods that have not had their derivatives changed to take advantage of the new derivative-evaluation machinery. Methods that return "true" will not have their residue-energy(-ext) / residue-pair-energy(-ext) methods invoked by the ScoreFunction during its traversal of the MinimizationGraph, and instead will be asked to perform all their work during finalize_total_energies(). Similarly, they will be expected to perform all their work during eval_atom_deriv() instead of during the ScoreFunction's traversal of the MinimizationGraph for derivative evaluation. IMPORTANT: Methods that return "true" cannot be included in RTMin.

Reimplemented from core::scoring::methods::EnergyMethod.

◆ orb_orb_rules()

bool core::scoring::orbitals::OrbitalsScore::orb_orb_rules	(	const core::Size	orb_type_name1,
		const core::Size	orb_type_name2
	)		const

Referenced by assign_orb_orb_derivs(), and get_orb_orb_E().

◆ prepare_rotamers_for_packing()

void core::scoring::orbitals::OrbitalsScore::prepare_rotamers_for_packing	(	pose::Pose const &	,
		conformation::RotamerSetBase &
	)		const

overridevirtual

If an energy method needs to cache data in a packing::RotamerSet object before rotamer energies are calculated, it does so during this function. The packer must ensure this function is called. The default behavior is to do nothing.

default implementation noop

Reimplemented from core::scoring::methods::EnergyMethod.

◆ requires_a_setup_for_derivatives_for_residue_opportunity()

bool core::scoring::orbitals::OrbitalsScore::requires_a_setup_for_derivatives_for_residue_opportunity ( pose::Pose const & pose ) const

overridevirtual

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

Reimplemented from core::scoring::methods::TwoBodyEnergy.

◆ requires_a_setup_for_scoring_for_residue_opportunity_during_minimization()

bool core::scoring::orbitals::OrbitalsScore::requires_a_setup_for_scoring_for_residue_opportunity_during_minimization ( pose::Pose const & pose ) const

overridevirtual

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

Reimplemented from core::scoring::methods::TwoBodyEnergy.

◆ residue_pair_energy()

void core::scoring::orbitals::OrbitalsScore::residue_pair_energy	(	core::conformation::Residue const &	rsd1,
		core::conformation::Residue const &	rsd2,
		core::pose::Pose const &	pose,
		core::scoring::ScoreFunction const &	sfxn,
		EnergyMap &	emap
	)		const

overridevirtual

Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap.

Implements core::scoring::methods::TwoBodyEnergy.

References get_E_haro_one_way(), get_E_hpol_one_way(), and get_orb_orb_E().

◆ scfxn_rules_for_energy()

void core::scoring::orbitals::OrbitalsScore::scfxn_rules_for_energy	(	bool	hydrogen_interaction,
		bool	backbone_interaction,
		core::Size	orbtype1,
		OrbitalsLookup::h_type	htype,
		core::Size	orbtype2,
		core::Real	energy,
		EnergyMap &	emap
	)		const

References protocols::buns::energy, core::scoring::fa_atr, lookup_table_, and core::scoring::orbitals::score_type_for_orb_params().

Referenced by compute_orb_orb_E(), and get_orb_H_distance_and_energy().

◆ scfxn_rules_for_weight()

core::Real core::scoring::orbitals::OrbitalsScore::scfxn_rules_for_weight	(	bool	hydrogen_interaction,
		bool	backbone_interaction,
		core::Size	orbtype1,
		OrbitalsLookup::h_type	htype,
		core::Size	orbtype2,
		EnergyMap const &	emap
	)		const

References core::scoring::fa_atr, lookup_table_, and core::scoring::orbitals::score_type_for_orb_params().

Referenced by assign_orb_H_derivs(), and assign_orb_orb_derivs().

◆ setup_for_derivatives()

void core::scoring::orbitals::OrbitalsScore::setup_for_derivatives	(	pose::Pose &	pose,
		ScoreFunction const &	sfxn
	)		const

overridevirtual

Called immediately before atom- and DOF-derivatives are calculated allowing the derived class a chance to prepare for future calls.

default implementation noop

Reimplemented from core::scoring::methods::EnergyMethod.

References core::pose::Pose::size(), and core::pose::Pose::update_orbital_coords().

◆ setup_for_derivatives_for_residue()

void core::scoring::orbitals::OrbitalsScore::setup_for_derivatives_for_residue	(	conformation::Residue const &	rsd,
		pose::Pose const &	pose,
		ScoreFunction const &	sfxn,
		ResSingleMinimizationData &	min_data,
		basic::datacache::BasicDataCache &
	)		const

overridevirtual

Update the orbital coordinates before derivatives are evaluated.

OH, WOE IS ME! Const casting an input Residue object? This is an awful thing for a score term to do. Now that there is a framework for caching arbitrary data in a Residue, perhaps this code can take advantage of it.

Reimplemented from core::scoring::methods::TwoBodyEnergy.

◆ setup_for_minimizing()

void core::scoring::orbitals::OrbitalsScore::setup_for_minimizing	(	pose::Pose &	,
		ScoreFunction const &	,
		kinematics::MinimizerMapBase const &
	)		const

overridevirtual

Called at the beginning of atom tree minimization, this method allows the derived class the opportunity to initialize pertinent data that will be used during minimization. During minimzation, the chemical structure of the pose is constant, so assumptions on the number of atoms per residue and their identities are safe so long as the pose's Energies object's "use_nblist()" method returns true.

default implementation noop

Reimplemented from core::scoring::methods::EnergyMethod.

References core::pose::Pose::size(), and core::pose::Pose::update_orbital_coords().

◆ setup_for_minimizing_for_residue_pair()

void core::scoring::orbitals::OrbitalsScore::setup_for_minimizing_for_residue_pair	(	conformation::Residue const &	rsd1,
		conformation::Residue const &	rsd2,
		pose::Pose const &	pose,
		ScoreFunction const &	sfxn,
		kinematics::MinimizerMapBase const &	minmap,
		ResSingleMinimizationData const &	res1_data_cache,
		ResSingleMinimizationData const &	res2_data_cache,
		ResPairMinimizationData &	data_cache
	)		const

overridevirtual

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.

Reimplemented from core::scoring::methods::TwoBodyEnergy.

References core::conformation::Residue::update_orbital_coords().

◆ setup_for_scoring()

void core::scoring::orbitals::OrbitalsScore::setup_for_scoring	(	pose::Pose &	,
		ScoreFunction const &
	)		const

overridevirtual

if an energy method needs to cache something in the pose (e.g. in pose.energies()), before scoring begins, it must do so in this method. All long range energy functions must initialize their LREnergyContainers before scoring begins. The default is to do nothing.

Reimplemented from core::scoring::methods::EnergyMethod.

References core::pose::Pose::update_residue_neighbors().

◆ setup_for_scoring_for_residue()

void core::scoring::orbitals::OrbitalsScore::setup_for_scoring_for_residue	(	conformation::Residue const &	rsd,
		pose::Pose const &	pose,
		ScoreFunction const &	sfxn,
		ResSingleMinimizationData &	min_data
	)		const

overridevirtual

Update the orbital coordinates before scores are evaluated.

OH, WOE IS ME! Const casting an input Residue object? This is an awful thing for a score term to do.

Reimplemented from core::scoring::methods::TwoBodyEnergy.

◆ update_residue_for_packing()

void core::scoring::orbitals::OrbitalsScore::update_residue_for_packing	(	pose::Pose &	,
		Size	resid
	)		const

overridevirtual

If the pose changes in the middle of a packing (as happens in rotamer trials) and if an energy method needs to cache data in the pose that corresponds to its current state, then the method must update that data when this function is called. The packer must ensure this function gets called. The default behavior is to do nothing.

default implementation noop

Reimplemented from core::scoring::methods::EnergyMethod.

References core::pose::Pose::update_orbital_coords().

◆ version()

core::Size core::scoring::orbitals::OrbitalsScore::version ( ) const

overrideprivatevirtual

Return the version of the energy method.

Implements core::scoring::methods::EnergyMethod.

Member Data Documentation

◆ pad0

core::scoring::orbitals::OrbitalsScore::__pad0__

◆ lookup_table_

OrbitalsLookup const& core::scoring::orbitals::OrbitalsScore::lookup_table_

private

Referenced by assign_haro_derivs_one_way(), assign_hpol_derivs_one_way(), assign_orb_H_derivs(), assign_orb_orb_derivs(), compute_orb_orb_E(), get_E_haro_one_way(), get_E_hpol_one_way(), get_orb_H_distance_and_energy(), scfxn_rules_for_energy(), and scfxn_rules_for_weight().

◆ max_dist_squared_

core::Real core::scoring::orbitals::OrbitalsScore::max_dist_squared_

private

Referenced by assign_haro_derivs_one_way(), assign_hpol_derivs_one_way(), get_E_haro_one_way(), and get_E_hpol_one_way().

◆ max_orbital_dist_squared_

core::Real const core::scoring::orbitals::OrbitalsScore::max_orbital_dist_squared_

private

Referenced by assign_orb_H_derivs(), and get_orb_H_distance_and_energy().

◆ min_orb_dist_enum_map_

std::map<core::chemical::orbitals::orbital_type_enum, core::Real> core::scoring::orbitals::OrbitalsScore::min_orb_dist_enum_map_

private

The documentation for this class was generated from the following files:

src/core/scoring/orbitals/OrbitalsScore.hh
src/core/scoring/orbitals/OrbitalsScore.cc

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ OrbitalsScore() [1/2]

◆ OrbitalsScore() [2/2]

Member Function Documentation

◆ assign_haro_derivs_one_way()

◆ assign_hpol_derivs_one_way()

◆ assign_orb_H_derivs()

◆ assign_orb_orb_derivs()

◆ atomic_interaction_cutoff()

◆ clone()

◆ compute_orb_orb_E()

◆ defines_intrares_energy()

◆ eval_intrares_energy()

◆ eval_residue_pair_derivatives()

◆ finalize_after_derivatives()

◆ finalize_total_energy()

◆ get_E_haro_one_way() [1/2]

◆ get_E_haro_one_way() [2/2]

◆ get_E_hpol_one_way() [1/2]

◆ get_E_hpol_one_way() [2/2]

◆ get_orb_H_distance_and_energy()

◆ get_orb_orb_E() [1/2]

◆ get_orb_orb_E() [2/2]

◆ indicate_required_context_graphs()

◆ minimize_in_whole_structure_context()

◆ orb_orb_rules()

◆ prepare_rotamers_for_packing()

◆ requires_a_setup_for_derivatives_for_residue_opportunity()

◆ requires_a_setup_for_scoring_for_residue_opportunity_during_minimization()

◆ residue_pair_energy()

◆ scfxn_rules_for_energy()

◆ scfxn_rules_for_weight()

◆ setup_for_derivatives()

◆ setup_for_derivatives_for_residue()

◆ setup_for_minimizing()

◆ setup_for_minimizing_for_residue_pair()

◆ setup_for_scoring()

◆ setup_for_scoring_for_residue()

◆ update_residue_for_packing()

◆ version()

Member Data Documentation

◆ __pad0__

◆ lookup_table_

◆ max_dist_squared_

◆ max_orbital_dist_squared_

◆ min_orb_dist_enum_map_

◆ pad0