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Rosetta 3.4
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Rosetta 3.4
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#include <PyEnergy.hh>
Public Member Functions | |
| PyContextIndependentTwoBodyEnergy (EnergyMethodCreatorOP op) | |
| virtual void | residue_pair_energy (conformation::Residue const &rsd1, conformation::Residue const &rsd2, pose::Pose const &pose, ScoreFunction const &sfn, EnergyMap &emap) const |
| Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap. | |
| virtual void | Py_residue_pair_energy (utility::pointer::access_ptr< conformation::Residue const > const &rsd1, utility::pointer::access_ptr< conformation::Residue const > const &rsd2, utility::pointer::access_ptr< pose::Pose const > const &pose, utility::pointer::access_ptr< ScoreFunction const > const &sfn, utility::pointer::access_ptr< EnergyMap > const &emap) const =0 |
| virtual bool | defines_intrares_energy (EnergyMap const &emap) 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 bool | Py_defines_intrares_energy (utility::pointer::access_ptr< EnergyMap const > const &emap) const =0 |
| virtual void | eval_intrares_energy (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfn, EnergyMap &emap) const |
| Evaluate the intra-residue energy for a given residue. | |
| virtual void | Py_eval_intrares_energy (utility::pointer::access_ptr< conformation::Residue const > const &rsd, utility::pointer::access_ptr< pose::Pose const > const &pose, utility::pointer::access_ptr< ScoreFunction const > const &sfn, utility::pointer::access_ptr< EnergyMap > const &emap) const =0 |
| 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 Real | Py_eval_dof_derivative (utility::pointer::access_ptr< id::DOF_ID const > const &dof_id, utility::pointer::access_ptr< id::TorsionID const > const &tor_id, utility::pointer::access_ptr< pose::Pose const > const &pose, utility::pointer::access_ptr< ScoreFunction const > const &sfxn, utility::pointer::access_ptr< EnergyMap const > const &weights) const =0 |
| virtual void | indicate_required_context_graphs (utility::vector1< bool > &context_graphs_required) const |
| Indicate in the context-graphs-required list which context-graphs this energy method requires that the Pose maintain when doing neighbor evaluation. Context graphs are allowed. | |
| virtual void | Py_indicate_required_context_graphs (utility::pointer::access_ptr< utility::vector1< bool > > const &context_graphs_required) const =0 |
| core::scoring::methods::PyContextIndependentTwoBodyEnergy::PyContextIndependentTwoBodyEnergy | ( | EnergyMethodCreatorOP | op | ) | [inline] |
| virtual bool core::scoring::methods::PyContextIndependentTwoBodyEnergy::defines_intrares_energy | ( | EnergyMap const & | weights | ) | const [inline, 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.
References core::scoring::methods::_CAP(), and Py_defines_intrares_energy().
| virtual Real core::scoring::methods::PyContextIndependentTwoBodyEnergy::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 [inline, virtual] |
References core::scoring::methods::_CAP(), and Py_eval_dof_derivative().
| virtual void core::scoring::methods::PyContextIndependentTwoBodyEnergy::eval_intrares_energy | ( | conformation::Residue const & | rsd, |
| pose::Pose const & | pose, | ||
| ScoreFunction const & | sfxn, | ||
| EnergyMap & | emap | ||
| ) | const [inline, virtual] |
Evaluate the intra-residue energy for a given residue.
Implements core::scoring::methods::TwoBodyEnergy.
References core::scoring::methods::_AP(), core::scoring::methods::_CAP(), and Py_eval_intrares_energy().
| virtual void core::scoring::methods::PyContextIndependentTwoBodyEnergy::indicate_required_context_graphs | ( | utility::vector1< bool > & | context_graphs_required | ) | const [inline, virtual] |
Indicate in the context-graphs-required list which context-graphs this energy method requires that the Pose maintain when doing neighbor evaluation. Context graphs are allowed.
Implements core::scoring::methods::EnergyMethod.
References core::scoring::methods::_AP(), and Py_indicate_required_context_graphs().
| virtual bool core::scoring::methods::PyContextIndependentTwoBodyEnergy::Py_defines_intrares_energy | ( | utility::pointer::access_ptr< EnergyMap const > const & | emap | ) | const [pure virtual] |
Referenced by defines_intrares_energy().
| virtual Real core::scoring::methods::PyContextIndependentTwoBodyEnergy::Py_eval_dof_derivative | ( | utility::pointer::access_ptr< id::DOF_ID const > const & | dof_id, |
| utility::pointer::access_ptr< id::TorsionID const > const & | tor_id, | ||
| utility::pointer::access_ptr< pose::Pose const > const & | pose, | ||
| utility::pointer::access_ptr< ScoreFunction const > const & | sfxn, | ||
| utility::pointer::access_ptr< EnergyMap const > const & | weights | ||
| ) | const [pure virtual] |
Referenced by eval_dof_derivative().
| virtual void core::scoring::methods::PyContextIndependentTwoBodyEnergy::Py_eval_intrares_energy | ( | utility::pointer::access_ptr< conformation::Residue const > const & | rsd, |
| utility::pointer::access_ptr< pose::Pose const > const & | pose, | ||
| utility::pointer::access_ptr< ScoreFunction const > const & | sfn, | ||
| utility::pointer::access_ptr< EnergyMap > const & | emap | ||
| ) | const [pure virtual] |
Referenced by eval_intrares_energy().
| virtual void core::scoring::methods::PyContextIndependentTwoBodyEnergy::Py_indicate_required_context_graphs | ( | utility::pointer::access_ptr< utility::vector1< bool > > const & | context_graphs_required | ) | const [pure virtual] |
Referenced by indicate_required_context_graphs().
| virtual void core::scoring::methods::PyContextIndependentTwoBodyEnergy::Py_residue_pair_energy | ( | utility::pointer::access_ptr< conformation::Residue const > const & | rsd1, |
| utility::pointer::access_ptr< conformation::Residue const > const & | rsd2, | ||
| utility::pointer::access_ptr< pose::Pose const > const & | pose, | ||
| utility::pointer::access_ptr< ScoreFunction const > const & | sfn, | ||
| utility::pointer::access_ptr< EnergyMap > const & | emap | ||
| ) | const [pure virtual] |
Referenced by residue_pair_energy().
| virtual void core::scoring::methods::PyContextIndependentTwoBodyEnergy::residue_pair_energy | ( | conformation::Residue const & | rsd1, |
| conformation::Residue const & | rsd2, | ||
| pose::Pose const & | pose, | ||
| ScoreFunction const & | sfxn, | ||
| EnergyMap & | emap | ||
| ) | const [inline, virtual] |
Evaluate the interaction between a given residue pair accumulating the unweighted energies in an EnergyMap.
Implements core::scoring::methods::TwoBodyEnergy.
References core::scoring::methods::_AP(), core::scoring::methods::_CAP(), and Py_residue_pair_energy().
1.7.4
