Rosetta 3.4
Public Types | Public Member Functions | Static Public Member Functions
core::pack::rotamer_set::RotamerSets Class Reference

#include <RotamerSets.hh>

Inheritance diagram for core::pack::rotamer_set::RotamerSets:
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Collaboration diagram for core::pack::rotamer_set::RotamerSets:
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List of all members.

Public Types

typedef task::PackerTaskCOP PackerTaskCOP

Public Member Functions

 RotamerSets ()
 ~RotamerSets ()
void set_task (task::PackerTaskCOP task)
void build_rotamers (pose::Pose const &pose, scoring::ScoreFunction const &scfxn, graph::GraphCOP packer_neighbor_graph)
void compute_energies (pose::Pose const &pose, scoring::ScoreFunction const &scfxn, graph::GraphCOP packer_neighbor_graph, interaction_graph::InteractionGraphBaseOP ig)
void dump_pdb (pose::Pose const &pose, std::string const &filename) const
virtual uint nrotamers () const
virtual uint nrotamers_for_moltenres (uint) const
virtual uint nmoltenres () const
virtual uint total_residue () const
virtual uint moltenres_2_resid (uint) const
virtual uint resid_2_moltenres (uint) const
virtual uint moltenres_for_rotamer (uint) const
virtual uint res_for_rotamer (uint) const
virtual
core::conformation::ResidueCOP 
rotamer (uint) const
virtual
core::conformation::ResidueCOP 
rotamer_for_moltenres (uint moltenres_id, uint rotamerid) const
virtual uint nrotamer_offset_for_moltenres (uint) const
virtual RotamerSetCOP rotamer_set_for_residue (uint resid) const
virtual RotamerSetOP rotamer_set_for_residue (uint resid)
virtual RotamerSetCOP rotamer_set_for_moltenresidue (uint moltenresid) const
virtual RotamerSetOP rotamer_set_for_moltenresidue (uint moltenresid)
virtual
RotamerSetVector::const_iterator 
begin ()
virtual
RotamerSetVector::const_iterator 
end ()
virtual uint rotid_on_moltenresidue (uint rotid) const
 convert rotid in full rotamer enumeration into rotamer id on its source residue
virtual uint moltenres_rotid_2_rotid (uint moltenres, uint moltenresrotid) const
 convert moltenres rotid to id in full rotamer enumeration
PackerTaskCOP task () const
 access to packer_task_
void prepare_sets_for_packing (pose::Pose const &pose, scoring::ScoreFunction const &)
void compute_one_body_energies (pose::Pose const &pose, scoring::ScoreFunction const &scfxn, graph::GraphCOP packer_neighbor_graph, interaction_graph::InteractionGraphBaseOP ig)
void precompute_two_body_energies (pose::Pose const &pose, scoring::ScoreFunction const &scfxn, graph::GraphCOP packer_neighbor_graph, interaction_graph::PrecomputedPairEnergiesInteractionGraphOP pig, bool const finalize_edges=true)
 precomputes all rotamer pair energies between neighboring RotamerSets( residues ) and stores those energies in an intereaction graph capable of storing them public so it can be used by the GreenPacker.
virtual utility::vector1< uint >
const & 
resid_2_moltenres_vector () const
virtual utility::vector1< uint >
const & 
moltenres_2_resid_vector () const

Static Public Member Functions

static core::PackerEnergy get_bb_bbE (pose::Pose const &pose, scoring::ScoreFunction const &scfxn, conformation::Residue const &res1, conformation::Residue const &res2)
static core::PackerEnergy get_sc_bbE (pose::Pose const &pose, scoring::ScoreFunction const &scfxn, conformation::Residue const &res1, conformation::Residue const &res2)

Member Typedef Documentation


Constructor & Destructor Documentation

core::pack::rotamer_set::RotamerSets::RotamerSets ( )
core::pack::rotamer_set::RotamerSets::~RotamerSets ( )

Member Function Documentation

virtual RotamerSetVector::const_iterator core::pack::rotamer_set::RotamerSets::begin ( ) [inline, virtual]
void core::pack::rotamer_set::RotamerSets::build_rotamers ( pose::Pose const &  pose,
scoring::ScoreFunction const &  scfxn,
graph::GraphCOP  packer_neighbor_graph 
)
void core::pack::rotamer_set::RotamerSets::compute_energies ( pose::Pose const &  pose,
scoring::ScoreFunction const &  scfxn,
graph::GraphCOP  packer_neighbor_graph,
interaction_graph::InteractionGraphBaseOP  ig 
)
void core::pack::rotamer_set::RotamerSets::compute_one_body_energies ( pose::Pose const &  pose,
scoring::ScoreFunction const &  scfxn,
graph::GraphCOP  packer_neighbor_graph,
interaction_graph::InteractionGraphBaseOP  ig 
)
void core::pack::rotamer_set::RotamerSets::dump_pdb ( pose::Pose const &  pose,
std::string const &  filename 
) const
virtual RotamerSetVector::const_iterator core::pack::rotamer_set::RotamerSets::end ( ) [inline, virtual]
core::PackerEnergy core::pack::rotamer_set::RotamerSets::get_bb_bbE ( pose::Pose const &  pose,
scoring::ScoreFunction const &  scfxn,
conformation::Residue const &  res1,
conformation::Residue const &  res2 
) [static]
core::PackerEnergy core::pack::rotamer_set::RotamerSets::get_sc_bbE ( pose::Pose const &  pose,
scoring::ScoreFunction const &  scfxn,
conformation::Residue const &  res1,
conformation::Residue const &  res2 
) [static]
uint core::pack::rotamer_set::RotamerSets::moltenres_2_resid ( uint  mresid) const [virtual]
virtual utility::vector1< uint > const& core::pack::rotamer_set::RotamerSets::moltenres_2_resid_vector ( ) const [inline, virtual]
uint core::pack::rotamer_set::RotamerSets::moltenres_for_rotamer ( uint  rotid) const [virtual]
uint core::pack::rotamer_set::RotamerSets::moltenres_rotid_2_rotid ( uint  moltenres,
uint  moltenresrotid 
) const [virtual]

convert moltenres rotid to id in full rotamer enumeration

Implements core::pack::rotamer_set::RotamerSetsBase.

uint core::pack::rotamer_set::RotamerSets::nmoltenres ( ) const [virtual]
uint core::pack::rotamer_set::RotamerSets::nrotamer_offset_for_moltenres ( uint  mresid) const [virtual]
uint core::pack::rotamer_set::RotamerSets::nrotamers ( ) const [virtual]
uint core::pack::rotamer_set::RotamerSets::nrotamers_for_moltenres ( uint  mresid) const [virtual]
void core::pack::rotamer_set::RotamerSets::precompute_two_body_energies ( pose::Pose const &  pose,
scoring::ScoreFunction const &  scfxn,
graph::GraphCOP  packer_neighbor_graph,
interaction_graph::PrecomputedPairEnergiesInteractionGraphOP  pig,
bool const  finalize_edges = true 
)
void core::pack::rotamer_set::RotamerSets::prepare_sets_for_packing ( pose::Pose const &  pose,
scoring::ScoreFunction const &  sfxn 
)
uint core::pack::rotamer_set::RotamerSets::res_for_rotamer ( uint  rotid) const [virtual]
uint core::pack::rotamer_set::RotamerSets::resid_2_moltenres ( uint  resid) const [virtual]
virtual utility::vector1< uint > const& core::pack::rotamer_set::RotamerSets::resid_2_moltenres_vector ( ) const [inline, virtual]
core::conformation::ResidueCOP core::pack::rotamer_set::RotamerSets::rotamer ( uint  rotid) const [virtual]
core::conformation::ResidueCOP core::pack::rotamer_set::RotamerSets::rotamer_for_moltenres ( uint  moltenres_id,
uint  rotamerid 
) const [virtual]
RotamerSetCOP core::pack::rotamer_set::RotamerSets::rotamer_set_for_moltenresidue ( uint  moltenresid) const [virtual]
RotamerSetOP core::pack::rotamer_set::RotamerSets::rotamer_set_for_moltenresidue ( uint  moltenresid) [virtual]
RotamerSetCOP core::pack::rotamer_set::RotamerSets::rotamer_set_for_residue ( uint  resid) const [virtual]
RotamerSetOP core::pack::rotamer_set::RotamerSets::rotamer_set_for_residue ( uint  resid) [virtual]
uint core::pack::rotamer_set::RotamerSets::rotid_on_moltenresidue ( uint  rotid) const [virtual]

convert rotid in full rotamer enumeration into rotamer id on its source residue

Implements core::pack::rotamer_set::RotamerSetsBase.

void core::pack::rotamer_set::RotamerSets::set_task ( task::PackerTaskCOP  task)
task::PackerTaskCOP core::pack::rotamer_set::RotamerSets::task ( ) const

access to packer_task_

uint core::pack::rotamer_set::RotamerSets::total_residue ( ) const [virtual]

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