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protocols::nmr::pcs::PCSEnergy Member List

This is the complete list of members for protocols::nmr::pcs::PCSEnergy, including all inherited members.

atom_id_to_pcs_xyz_deriv_map_protocols::nmr::pcs::PCSEnergymutableprivate
atomic_interaction_cutoff() constcore::scoring::methods::WholeStructureEnergyinlinevirtual
atomistic_energy(core::Size atmno, conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &scorefxn, EnergyMap &emap) constcore::scoring::methods::EnergyMethodvirtual
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) constcore::scoring::methods::EnergyMethodvirtual
calcualate_total_score_and_tensors(Pose &pose) constprotocols::nmr::pcs::PCSEnergy
calculate_score_and_tensors_by_nls(Pose &pose, utility::vector1< core::scoring::nmr::pcs::PCSSingleSetOP > &pcs_singlesets, Vector &metal_coords, utility::fixedsizearray1< Real, 6 > const &metal_coord_range, core::Size tag_residue_number) constprotocols::nmr::pcs::PCSEnergyprivate
calculate_score_and_tensors_by_svd(Pose &pose, utility::vector1< core::scoring::nmr::pcs::PCSSingleSetOP > &pcs_singlesets, Vector &metal_coords, core::Size tag_residue_number, bool optimize_tensors=false) constprotocols::nmr::pcs::PCSEnergyprivate
calculate_score_and_tensors_with_gridsearch(Pose &pose, PCSMultiSet &pcs_data, bool optimize_tensors=false) constprotocols::nmr::pcs::PCSEnergyprivate
calculate_score_and_tensors_with_spinlabel(Pose &pose, PCSMultiSet &pcs_data, bool optimize_tensors=false) constprotocols::nmr::pcs::PCSEnergyprivate
clone() const overrideprotocols::nmr::pcs::PCSEnergyvirtual
defines_high_order_terms(pose::Pose const &) constcore::scoring::methods::EnergyMethodvirtual
EnergyMap typedefprotocols::nmr::pcs::PCSEnergy
EnergyMethod(EnergyMethodCreatorOP creator)core::scoring::methods::EnergyMethod
eval_atom_derivative(core::id::AtomID const &id, Pose const &pose, core::kinematics::DomainMap const &, ScoreFunction const &, EnergyMap const &weights, Vector &F1, Vector &F2) const overrideprotocols::nmr::pcs::PCSEnergy
core::scoring::methods::WholeStructureEnergy::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) constcore::scoring::methods::EnergyMethodvirtual
finalize_after_derivatives(pose::Pose &, ScoreFunction const &) constcore::scoring::methods::EnergyMethodvirtual
finalize_after_minimizing(pose::Pose &pose) constcore::scoring::methods::EnergyMethodvirtual
finalize_total_energy(Pose &pose, ScoreFunction const &, EnergyMap &totals) const overrideprotocols::nmr::pcs::PCSEnergyvirtual
get_pcs_data_from_pose(Pose &pose) constprotocols::nmr::pcs::PCSEnergy
has_atomistic_energies() constcore::scoring::methods::EnergyMethodvirtual
has_atomistic_pairwise_energies() constcore::scoring::methods::EnergyMethodvirtual
indicate_required_context_graphs(utility::vector1< bool > &) const overrideprotocols::nmr::pcs::PCSEnergyvirtual
method_type() const overridecore::scoring::methods::WholeStructureEnergyvirtual
minimize_in_whole_structure_context(pose::Pose const &) constcore::scoring::methods::EnergyMethodvirtual
minimize_tensors(utility::vector1< Real > &tensor_params_for_optimization, utility::vector1< core::scoring::nmr::pcs::PCSSingleSetOP > &singlesets_for_optimization) constprotocols::nmr::pcs::PCSEnergyprivate
parent typedefcore::scoring::methods::WholeStructureEnergy
PCSData typedefprotocols::nmr::pcs::PCSEnergy
PCSEnergy()protocols::nmr::pcs::PCSEnergy
PCSEnergy(PCSEnergy const &other)protocols::nmr::pcs::PCSEnergy
PCSMultiSet typedefprotocols::nmr::pcs::PCSEnergy
Pose typedefprotocols::nmr::pcs::PCSEnergy
prepare_rotamers_for_packing(pose::Pose const &, conformation::RotamerSetBase &) constcore::scoring::methods::EnergyMethodvirtual
provide_citation_info(basic::citation_manager::CitationCollectionList &) constcore::scoring::methods::EnergyMethodvirtual
Real typedefprotocols::nmr::pcs::PCSEnergy
register_options()protocols::nmr::pcs::PCSEnergyprivate
requires_a_setup_for_scoring_for_residue_opportunity_during_regular_scoring(pose::Pose const &pose) constcore::scoring::methods::EnergyMethodvirtual
score_types() constcore::scoring::methods::EnergyMethodinline
score_types_core::scoring::methods::EnergyMethodprivate
ScoreFunction typedefprotocols::nmr::pcs::PCSEnergy
set_score_types(EnergyMethodCreatorOP creator)core::scoring::methods::EnergyMethodprotected
setup_for_derivatives(pose::Pose &pose, ScoreFunction const &sfxn) constcore::scoring::methods::EnergyMethodvirtual
setup_for_minimizing(Pose &pose, ScoreFunction const &, core::kinematics::MinimizerMapBase const &) const overrideprotocols::nmr::pcs::PCSEnergyvirtual
setup_for_packing(pose::Pose &, utility::vector1< bool > const &, utility::vector1< bool > const &) constcore::scoring::methods::EnergyMethodvirtual
setup_for_packing_with_rotsets(pose::Pose &pose, pack_basic::RotamerSetsBaseOP const &rotsets, ScoreFunction const &sfxn) constcore::scoring::methods::EnergyMethodvirtual
setup_for_scoring(pose::Pose &, ScoreFunction const &) constcore::scoring::methods::EnergyMethodvirtual
setup_for_scoring_for_residue(conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, basic::datacache::BasicDataCache &residue_data_cache) constcore::scoring::methods::EnergyMethodvirtual
show_additional_info(std::ostream &TR, Pose &pose, bool verbose=false) const overrideprotocols::nmr::pcs::PCSEnergyvirtual
Size typedefprotocols::nmr::pcs::PCSEnergy
update_residue_for_packing(pose::Pose &, Size resid) constcore::scoring::methods::EnergyMethodvirtual
Vector typedefprotocols::nmr::pcs::PCSEnergy
version() const overrideprotocols::nmr::pcs::PCSEnergyvirtual
WholeStructureEnergy(EnergyMethodCreatorOP)core::scoring::methods::WholeStructureEnergy
~PCSEnergy() overrideprotocols::nmr::pcs::PCSEnergy
~WholeStructureEnergy() overridecore::scoring::methods::WholeStructureEnergyinline