Rosetta 3.4
Public Types | Public Member Functions
core::scoring::methods::SymmetricLigandEnergy Class Reference

#include <SymmetricLigandEnergy.hh>

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List of all members.

Public Types

typedef
ContextIndependentOneBodyEnergy 
parent

Public Member Functions

 SymmetricLigandEnergy ()
 ctor
virtual ~SymmetricLigandEnergy ()
 dtor
virtual EnergyMethodOP clone () const
 clone
virtual void residue_energy (conformation::Residue const &rsd, pose::Pose const &pose, EnergyMap &emap) const
 Evaluate the one-body energies for a particular residue, in the context of a given Pose, and increment those energies in the input Emap (do not overwrite them).
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.
virtual void indicate_required_context_graphs (utility::vector1< bool > &) const
 SymmetricLigandEnergy is context independent; indicates that no context graphs are required.
virtual core::Size version () const
 Return the version of the energy method.

Member Typedef Documentation


Constructor & Destructor Documentation

core::scoring::methods::SymmetricLigandEnergy::SymmetricLigandEnergy ( )

ctor

Referenced by clone().

core::scoring::methods::SymmetricLigandEnergy::~SymmetricLigandEnergy ( ) [virtual]

dtor


Member Function Documentation

EnergyMethodOP core::scoring::methods::SymmetricLigandEnergy::clone ( ) const [virtual]
void core::scoring::methods::SymmetricLigandEnergy::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 [virtual]

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.

The derivative scheme is based on that of Abe, Braun, Noguti and Go (1984) "Rapid Calculation of First and Second Derivatives of Conformational Energy with Respect to Dihedral Angles for Proteins. General Recurrent Equations" Computers & Chemistry 8(4) pp. 239-247. F1 and F2 correspond roughly to Fa and Ga, respectively, of equations 7a & 7b in that paper.

default implementation does not alter either the F1 or F2 vectors.

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

References core::pose::Pose::residue(), core::scoring::sym_lig, and core::pose::Pose::xyz().

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

SymmetricLigandEnergy is context independent; indicates that no context graphs are required.

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

void core::scoring::methods::SymmetricLigandEnergy::residue_energy ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
EnergyMap emap 
) const [virtual]

Evaluate the one-body energies for a particular residue, in the context of a given Pose, and increment those energies in the input Emap (do not overwrite them).

Implements core::scoring::methods::ContextIndependentOneBodyEnergy.

References core::conformation::Residue::has(), core::conformation::Residue::name3(), core::scoring::sym_lig, and core::conformation::Residue::xyz().

core::Size core::scoring::methods::SymmetricLigandEnergy::version ( ) const [virtual]

Return the version of the energy method.

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


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