Rosetta 3.4
Public Member Functions
core::scoring::methods::CSD_TorsionEnergy Class Reference

A knowledge-based torsional potential for small molecules derived from the Cambridge Structural Database by KWK. More...

#include <CSD_TorsionEnergy.hh>

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List of all members.

Public Member Functions

 CSD_TorsionEnergy ()
 THIS CLASS REQUIRES AN EnergyMethodCreator TO WORK PROPERLY.
virtual ~CSD_TorsionEnergy ()
virtual EnergyMethodOP clone () const
 clone
virtual void setup_for_packing (pose::Pose &pose, utility::vector1< bool > const &, utility::vector1< bool > const &) const
 setup for packing
virtual void setup_for_scoring (pose::Pose &pose, ScoreFunction const &) const
 setup for scoring
virtual void setup_for_derivatives (pose::Pose &pose, ScoreFunction const &) const
 setup for derivatives
virtual void residue_pair_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &, EnergyMap &emap) const
 Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap.
virtual bool defines_intrares_energy (EnergyMap const &) const
 Two body energies are able to define intra-residue energies, and to do so only in the presence of certain non-zero weights. The ScoreFunction will hand over its weight set as it asks whether the energy method defines an intraresidue energy or not.
virtual void eval_intrares_energy (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
 Evaluate the intra-residue energy for a given residue.
virtual Real eval_dof_derivative (id::DOF_ID const &dof_id, id::TorsionID const &tor_id, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap const &weights) const
virtual Distance atomic_interaction_cutoff () const
 CSD_TorsionEnergy does not have an atomic interation threshold.
virtual void indicate_required_context_graphs (utility::vector1< bool > &) const
 CSD_TorsionEnergy is context independent; indicates that no context graphs are required.

Detailed Description

A knowledge-based torsional potential for small molecules derived from the Cambridge Structural Database by KWK.

Implemented as a two-body term to allow for torsions between multi-residue ligands.


Constructor & Destructor Documentation

core::scoring::methods::CSD_TorsionEnergy::CSD_TorsionEnergy ( )

THIS CLASS REQUIRES AN EnergyMethodCreator TO WORK PROPERLY.

Referenced by clone().

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

Member Function Documentation

Distance core::scoring::methods::CSD_TorsionEnergy::atomic_interaction_cutoff ( ) const [virtual]

CSD_TorsionEnergy does not have an atomic interation threshold.

Implements core::scoring::methods::ShortRangeTwoBodyEnergy.

EnergyMethodOP core::scoring::methods::CSD_TorsionEnergy::clone ( ) const [virtual]
bool core::scoring::methods::CSD_TorsionEnergy::defines_intrares_energy ( EnergyMap const &  weights) const [virtual]

Two body energies are able to define intra-residue energies, and to do so only in the presence of certain non-zero weights. The ScoreFunction will hand over its weight set as it asks whether the energy method defines an intraresidue energy or not.

For example, the Etable method defines intra-residue energies only when one or more of the fa_intra_{atr,rep,sol} weights are non-zero.

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

Real core::scoring::methods::CSD_TorsionEnergy::eval_dof_derivative ( id::DOF_ID const &  dof_id,
id::TorsionID const &  tor_id,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
EnergyMap const &  weights 
) const [virtual]
void core::scoring::methods::CSD_TorsionEnergy::eval_intrares_energy ( conformation::Residue const &  rsd,
pose::Pose const &  pose,
ScoreFunction const &  sfxn,
EnergyMap emap 
) const [virtual]

Evaluate the intra-residue energy for a given residue.

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

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

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

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

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

Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap.

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

void core::scoring::methods::CSD_TorsionEnergy::setup_for_derivatives ( pose::Pose pose,
ScoreFunction const &   
) const [virtual]

setup for derivatives

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

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

virtual void core::scoring::methods::CSD_TorsionEnergy::setup_for_packing ( pose::Pose pose,
utility::vector1< bool > const &  ,
utility::vector1< bool > const &   
) const [virtual]

setup for packing

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

void core::scoring::methods::CSD_TorsionEnergy::setup_for_scoring ( pose::Pose pose,
ScoreFunction const &   
) const [virtual]

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