protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies Class Reference

#include <RotamerData.hh>

Public Member Functions
	RotamerPairEnergies ()
void	clear ()
void	add_residue (core::Size nrots_i)
void	finalize ()
ReweightableRepEnergy &	energy1b (core::Size ires, core::Size irot)
ReweightableRepEnergy &	energy2b (core::Size ires, core::Size irot, core::Size jres, core::Size jrot)
ReweightableRepEnergy &	energyBG (core::Size ires, core::Size irot)

Private Member Functions
ReweightableRepEnergy &	energy (core::Size ii, core::Size jj)

Private Attributes
utility::vector1 < ReweightableRepEnergy >	energy_table_
utility::vector1< core::Size >	rot_counts_
core::Size	nrots_

Constructor & Destructor Documentation

protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::RotamerPairEnergies

(

)

References nrots_.

Member Function Documentation

void protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::add_residue

(

core::Size

nrots_i

)

References nrots_, and rot_counts_.

Referenced by protocols::ligand_docking::ga_ligand_dock::GAOptimizer::initialize_rotamer_set_and_scores().

void protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::clear

(

)

References energy_table_, nrots_, and rot_counts_.

Referenced by protocols::ligand_docking::ga_ligand_dock::GAOptimizer::initialize_rotamer_set_and_scores().

ReweightableRepEnergy & protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::energy ( core::Size  ii, core::Size  jj  )

private

References energy_table_.

Referenced by energy1b(), energy2b(), and energyBG().

ReweightableRepEnergy & protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::energy1b	(	core::Size	ires,
		core::Size	irot
	)

References energy(), and rot_counts_.

Referenced by protocols::ligand_docking::ga_ligand_dock::GAOptimizer::initialize_rotamer_set_and_scores(), and protocols::ligand_docking::ga_ligand_dock::GridScorer::packer_loop().

ReweightableRepEnergy & protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::energy2b	(	core::Size	ires,
		core::Size	irot,
		core::Size	jres,
		core::Size	jrot
	)

References energy(), protocols::mean_field::max(), protocols::mean_field::min(), and rot_counts_.

Referenced by protocols::ligand_docking::ga_ligand_dock::GAOptimizer::initialize_rotamer_set_and_scores(), and protocols::ligand_docking::ga_ligand_dock::GridScorer::packer_loop().

ReweightableRepEnergy & protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::energyBG	(	core::Size	ires,
		core::Size	irot
	)

References energy(), and rot_counts_.

Referenced by protocols::ligand_docking::ga_ligand_dock::GridScorer::packer_loop().

void protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::finalize

(

)

References energy_table_, nrots_, and protocols::ligand_docking::ga_ligand_dock::TS().

Referenced by protocols::ligand_docking::ga_ligand_dock::GAOptimizer::initialize_rotamer_set_and_scores().

Member Data Documentation

utility::vector1< ReweightableRepEnergy > protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::energy_table_

private

Referenced by clear(), energy(), and finalize().

core::Size protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::nrots_

private

Referenced by add_residue(), clear(), finalize(), and RotamerPairEnergies().

utility::vector1< core::Size > protocols::ligand_docking::ga_ligand_dock::RotamerPairEnergies::rot_counts_

private

Referenced by add_residue(), clear(), energy1b(), energy2b(), and energyBG().

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

• src/protocols/ligand_docking/GALigandDock/RotamerData.hh
• src/protocols/ligand_docking/GALigandDock/RotamerData.cc