Rosetta 3.4
Public Member Functions | Public Attributes
core::scoring::constraints::ConstraintsEnergy Class Reference

#include <ConstraintsEnergy.hh>

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List of all members.

Public Member Functions

 ConstraintsEnergy ()
virtual ~ConstraintsEnergy ()
virtual EnergyMethodOP clone () const
virtual
methods::LongRangeEnergyType 
long_range_type () const
 Identification for this LR2B energy that links it with the long-range energy container that it stores in the Energies object.
virtual bool defines_residue_pair_energy (pose::Pose const &pose, Size res1, Size res2) const
 Interface from the LongRangeTwoBodyEnery base class; returns "true" if there's any non-zero or potentially non-zero interaction between a pair of residues in a pose.
virtual void residue_pair_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
 Evaluate constraint residue_pair_energy. Defers entirely to cst_set.
virtual bool minimize_in_whole_structure_context (pose::Pose const &) const
 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.
virtual bool use_extended_residue_pair_energy_interface () const
 Returns true as the ConstraintsEnergy caches its residue pair constraints in the ResPairMinimicationData objects stored on edges in the MinimizationGraph.
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
 The ConstraintsEnergy caches all residue-pair constraints operating between a particular pair of residues in the min_data object so that it does not need to search for those constraints when scoring during minimization.
virtual bool defines_score_for_residue_pair (conformation::Residue const &res1, conformation::Residue const &res2, bool res_moving_wrt_eachother) const
 Returns false if residue1 and residue2 have no inter-residue pair constraints or if the two residues are not moving wrt each other.
virtual void setup_for_minimizing_for_residue (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, kinematics::MinimizerMapBase const &minmap, ResSingleMinimizationData &res_data_cache) const
 Cache the intra-residue constraints in the ResSingleMinimizationData object for rapid retrieval during minimization and allow the constraints to store data in the res_data_cache if they need to.
virtual 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 &respair_data_cache) const
 Cache the residue-pair constraints in the ResPairMinimizationData object for rapid retrieval during minimization and allow constraints to cache useful data in the respair_data_cache if they need to.
virtual bool requires_a_setup_for_scoring_for_residue_pair_opportunity (pose::Pose const &pose) const
 Request the opportunity to setup for scoring.
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.
virtual bool requires_a_setup_for_derivatives_for_residue_pair_opportunity (pose::Pose const &pose) const
 Ask for the opportunity to setup for derivative evaluation.
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.
virtual void 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
 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.
virtual void setup_for_scoring (pose::Pose &pose, ScoreFunction const &scfxn) const
virtual void setup_for_derivatives (pose::Pose &pose, ScoreFunction const &scfxn) const
 Setup constraint-set specific derivatives.
bool defines_high_order_terms (pose::Pose const &) const
 Returns true if there are three-body or higher-body constraints that the user has defined. High-order terms will not be correctly evaluated in RTMin or other extra-pose techniques for minimization (but will work correctly when minimizing an entire Pose).
virtual bool defines_intrares_energy (EnergyMap const &weights) const
 Intraresidue constraints can exist; the ConstraintsEnergy class cannot tell whether or not any intraresidue constraints exist when only given the weight set, so for safety it says "yes, I define intraresidue energies" and guarantees they will be evaluated properly if they do exist.
virtual void eval_intrares_energy (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
 Evaluate the intra-residue constraint energy for a given residue.
virtual bool use_extended_intrares_energy_interface () const
 request of minimization routines that they use the extended intraresidue energy interface
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 energies using ConstraintCOPs cached in the data_cache object.
virtual bool requires_a_setup_for_scoring_for_residue_opportunity (pose::Pose const &pose) const
 Ask for the opportunity to setup for scoring for evaluating 1-body constraints.
virtual void setup_for_scoring_for_residue (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, ResSingleMinimizationData &min_data) const
 Allow the component constraints to setup for scoring for a particular residue.
virtual bool requires_a_setup_for_derivatives_for_residue_opportunity (pose::Pose const &pose) const
 Does this EnergyMethod require the opportunity to examine each residue 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.
virtual void setup_for_derivatives_for_residue (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, ResSingleMinimizationData &min_data) const
 Do any setup work necessary before evaluating the derivatives for this residue.
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.
virtual bool defines_intrares_dof_derivatives (pose::Pose const &p) const
 The DunbrackConstraint, which adds a "constant term" to the energy for a particular rotamer so that the particular rotamer matches the score of the best rotamer at a particular phi/psi, defines derivatives for phi and psi. or rather -- it doesn't, but it should.
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.
virtual void finalize_total_energy (pose::Pose &pose, ScoreFunction const &, EnergyMap &totals) const
 called at the end of energy evaluation
virtual void eval_atom_derivative (id::AtomID const &id, pose::Pose const &pose, kinematics::DomainMap const &, ScoreFunction const &sfxn, EnergyMap const &weights, Vector &F1, Vector &F2) const
 called during gradient-based minimization inside dfunc
Real eval_dof_derivative (id::DOF_ID const &id, id::TorsionID const &tor, pose::Pose const &pose, ScoreFunction const &scorefxn, EnergyMap const &weights) const
 Evaluate dof derivatives when DOF_constraints are in use.
virtual void indicate_required_context_graphs (utility::vector1< bool > &) const
 constraints are context independent
virtual core::Size version () const
 Return the version of the energy method.

Public Attributes

 __pad0__:ContextIndependentLRTwoBodyEnergy parent
 __pad1__:EnergyMethodOP EnergyMethodOP

Constructor & Destructor Documentation

core::scoring::constraints::ConstraintsEnergy::ConstraintsEnergy ( )

Referenced by clone().

core::scoring::constraints::ConstraintsEnergy::~ConstraintsEnergy ( ) [virtual]

Member Function Documentation

methods::EnergyMethodOP core::scoring::constraints::ConstraintsEnergy::clone ( ) const [virtual]
bool core::scoring::constraints::ConstraintsEnergy::defines_high_order_terms ( pose::Pose const &  pose) const [virtual]

Returns true if there are three-body or higher-body constraints that the user has defined. High-order terms will not be correctly evaluated in RTMin or other extra-pose techniques for minimization (but will work correctly when minimizing an entire Pose).

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

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

bool core::scoring::constraints::ConstraintsEnergy::defines_intrares_dof_derivatives ( pose::Pose const &  p) const [virtual]

The DunbrackConstraint, which adds a "constant term" to the energy for a particular rotamer so that the particular rotamer matches the score of the best rotamer at a particular phi/psi, defines derivatives for phi and psi. or rather -- it doesn't, but it should.

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

bool core::scoring::constraints::ConstraintsEnergy::defines_intrares_energy ( EnergyMap const &  weights) const [virtual]

Intraresidue constraints can exist; the ConstraintsEnergy class cannot tell whether or not any intraresidue constraints exist when only given the weight set, so for safety it says "yes, I define intraresidue energies" and guarantees they will be evaluated properly if they do exist.

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

bool core::scoring::constraints::ConstraintsEnergy::defines_residue_pair_energy ( pose::Pose const &  pose,
Size  res1,
Size  res2 
) const [virtual]

Interface from the LongRangeTwoBodyEnery base class; returns "true" if there's any non-zero or potentially non-zero interaction between a pair of residues in a pose.

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

bool core::scoring::constraints::ConstraintsEnergy::defines_score_for_residue_pair ( conformation::Residue const &  res1,
conformation::Residue const &  res2,
bool  res_moving_wrt_eachother 
) const [virtual]

Returns false if residue1 and residue2 have no inter-residue pair constraints or if the two residues are not moving wrt each other.

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

void core::scoring::constraints::ConstraintsEnergy::eval_atom_derivative ( id::AtomID const &  id,
pose::Pose const &  pose,
kinematics::DomainMap const &  ,
ScoreFunction const &  sfxn,
EnergyMap const &  weights,
Vector F1,
Vector F2 
) const [virtual]

called during gradient-based minimization inside dfunc

F1 and F2 are not zeroed -- contributions from this atom are just summed in

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

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

Real core::scoring::constraints::ConstraintsEnergy::eval_dof_derivative ( id::DOF_ID const &  id,
id::TorsionID const &  tor,
pose::Pose const &  pose,
ScoreFunction const &  scorefxn,
EnergyMap const &  weights 
) const

Evaluate dof derivatives when DOF_constraints are in use.

uses the dof constraints -- depricated interface

void core::scoring::constraints::ConstraintsEnergy::eval_intrares_derivatives ( conformation::Residue const &  rsd,
ResSingleMinimizationData const &  min_data,
pose::Pose const &  pose,
EnergyMap const &  weights,
utility::vector1< DerivVectorPair > &  atom_derivs 
) const [virtual]

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.

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

References core::scoring::cst_res_data, core::scoring::ResSingleMinimizationData::get_data(), core::conformation::Residue::natoms(), and core::conformation::Residue::seqpos().

void core::scoring::constraints::ConstraintsEnergy::eval_intrares_energy ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
EnergyMap emap 
) const [virtual]

Evaluate the intra-residue constraint energy for a given residue.

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

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

void core::scoring::constraints::ConstraintsEnergy::eval_intrares_energy_ext ( conformation::Residue const &  rsd,
ResSingleMinimizationData const &  data_cache,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
EnergyMap emap 
) const [virtual]

Evaluate the intra-residue energies using ConstraintCOPs cached in the data_cache object.

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

References core::scoring::cst_res_data, core::scoring::ResSingleMinimizationData::get_data(), and core::scoring::ScoreFunction::weights().

Real core::scoring::constraints::ConstraintsEnergy::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 [virtual]

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.

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

void core::scoring::constraints::ConstraintsEnergy::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 [virtual]

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.

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

References core::scoring::cst_respair_data, core::scoring::ResPairMinimizationData::get_data(), core::conformation::Residue::natoms(), and core::conformation::Residue::seqpos().

void core::scoring::constraints::ConstraintsEnergy::finalize_total_energy ( pose::Pose pose,
ScoreFunction const &  sfxn,
EnergyMap totals 
) const [virtual]

called at the end of energy evaluation

called at the end of energy evaluation; allows for the evaluation of constraints that cannot be decomposed into residue pairs. Defers entirely to cst_set.

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

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

void core::scoring::constraints::ConstraintsEnergy::indicate_required_context_graphs ( utility::vector1< bool > &  ) const [virtual]

constraints are context independent

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

methods::LongRangeEnergyType core::scoring::constraints::ConstraintsEnergy::long_range_type ( ) const [virtual]

Identification for this LR2B energy that links it with the long-range energy container that it stores in the Energies object.

Implements core::scoring::methods::LongRangeTwoBodyEnergy.

References core::scoring::methods::constraints_lr.

bool core::scoring::constraints::ConstraintsEnergy::minimize_in_whole_structure_context ( pose::Pose const &  ) const [virtual]

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.

bool core::scoring::constraints::ConstraintsEnergy::requires_a_setup_for_derivatives_for_residue_opportunity ( pose::Pose const &  pose) const [virtual]

Does this EnergyMethod require the opportunity to examine each residue 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.

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

bool core::scoring::constraints::ConstraintsEnergy::requires_a_setup_for_derivatives_for_residue_pair_opportunity ( pose::Pose const &  pose) const [virtual]

Ask for the opportunity to setup for derivative evaluation.

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

bool core::scoring::constraints::ConstraintsEnergy::requires_a_setup_for_scoring_for_residue_opportunity ( pose::Pose const &  pose) const [virtual]

Ask for the opportunity to setup for scoring for evaluating 1-body constraints.

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

bool core::scoring::constraints::ConstraintsEnergy::requires_a_setup_for_scoring_for_residue_pair_opportunity ( pose::Pose const &  pose) const [virtual]

Request the opportunity to setup for scoring.

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

void core::scoring::constraints::ConstraintsEnergy::residue_pair_energy ( conformation::Residue const &  rsd1,
conformation::Residue const &  rsd2,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
EnergyMap emap 
) const [virtual]

Evaluate constraint residue_pair_energy. Defers entirely to cst_set.

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

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

void core::scoring::constraints::ConstraintsEnergy::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 [virtual]

The ConstraintsEnergy caches all residue-pair constraints operating between a particular pair of residues in the min_data object so that it does not need to search for those constraints when scoring during minimization.

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

References core::scoring::cst_respair_data, core::scoring::ResPairMinimizationData::get_data(), and core::scoring::ScoreFunction::weights().

void core::scoring::constraints::ConstraintsEnergy::setup_for_derivatives ( pose::Pose pose,
ScoreFunction const &  scfxn 
) const [virtual]

Setup constraint-set specific derivatives.

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

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

void core::scoring::constraints::ConstraintsEnergy::setup_for_derivatives_for_residue ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
scoring::ScoreFunction const &  sfxn,
ResSingleMinimizationData min_data 
) const [virtual]

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

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

References core::scoring::cst_res_data, and core::scoring::ResSingleMinimizationData::get_data().

void core::scoring::constraints::ConstraintsEnergy::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 [virtual]

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

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

References core::scoring::cst_respair_data, and core::scoring::ResPairMinimizationData::get_data().

void core::scoring::constraints::ConstraintsEnergy::setup_for_minimizing_for_residue ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
kinematics::MinimizerMapBase const &  minmap,
ResSingleMinimizationData res_data_cache 
) const [virtual]

Cache the intra-residue constraints in the ResSingleMinimizationData object for rapid retrieval during minimization and allow the constraints to store data in the res_data_cache if they need to.

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

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

void core::scoring::constraints::ConstraintsEnergy::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 respair_data_cache 
) const [virtual]

Cache the residue-pair constraints in the ResPairMinimizationData object for rapid retrieval during minimization and allow constraints to cache useful data in the respair_data_cache if they need to.

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

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

void core::scoring::constraints::ConstraintsEnergy::setup_for_scoring ( pose::Pose pose,
ScoreFunction const &  scfxn 
) const [virtual]
void core::scoring::constraints::ConstraintsEnergy::setup_for_scoring_for_residue ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
scoring::ScoreFunction const &  sfxn,
ResSingleMinimizationData min_data 
) const [virtual]

Allow the component constraints to setup for scoring for a particular residue.

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

References core::scoring::cst_res_data, and core::scoring::ResSingleMinimizationData::get_data().

void core::scoring::constraints::ConstraintsEnergy::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 [virtual]

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.

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

References core::scoring::cst_respair_data, and core::scoring::ResPairMinimizationData::get_data().

bool core::scoring::constraints::ConstraintsEnergy::use_extended_intrares_energy_interface ( ) const [virtual]

request of minimization routines that they use the extended intraresidue energy interface

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

bool core::scoring::constraints::ConstraintsEnergy::use_extended_residue_pair_energy_interface ( ) const [virtual]

Returns true as the ConstraintsEnergy caches its residue pair constraints in the ResPairMinimicationData objects stored on edges in the MinimizationGraph.

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

core::Size core::scoring::constraints::ConstraintsEnergy::version ( ) const [virtual]

Return the version of the energy method.

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


Member Data Documentation


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