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- builtins.object
-
- CHIDihedralSamplingData
- CHIEnergyFunction
class CHIEnergyFunction(builtins.object) |
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This is an implementation of the "CarboHydrate Intrinsic" (CHI) energy function developed by Woods Lab.
The Gaussian parameters for the function depend on whether the glycosidic bond in question is a phi or psi angle.
The parameters further depend on if the phi angles are at alpha or beta linkages and on if the psi angles are at
->2-axial, ->3-equatorial, or ->4-axial OR ->2-equatorial, ->3-axial, or ->4-equatorial linkages.
The function has not been developed for ->6 linkages (with omega angles). |
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Methods defined here:
- __call__(...) from builtins.PyCapsule
- __call__(self : rosetta.core.scoring.carbohydrates.CHIEnergyFunction, type : rosetta.core.chemical.carbohydrates.LinkageType, x : float) -> float
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.carbohydrates.CHIEnergyFunction) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.carbohydrates.CHIEnergyFunction, : rosetta.core.scoring.carbohydrates.CHIEnergyFunction) -> rosetta.core.scoring.carbohydrates.CHIEnergyFunction
- evaluate_derivative(...) from builtins.PyCapsule
- evaluate_derivative(self : rosetta.core.scoring.carbohydrates.CHIEnergyFunction, type : rosetta.core.chemical.carbohydrates.LinkageType, x : float) -> float
- get_chi_sampling_data(...) from builtins.PyCapsule
- get_chi_sampling_data(self : rosetta.core.scoring.carbohydrates.CHIEnergyFunction, type : rosetta.core.chemical.carbohydrates.LinkageType) -> rosetta.core.scoring.carbohydrates.CHIDihedralSamplingData
- sampling_data_setup(...) from builtins.PyCapsule
- sampling_data_setup(*args, **kwargs)
Overloaded function.
1. sampling_data_setup(rosetta.core.scoring.carbohydrates.CHIEnergyFunction) -> bool
2. sampling_data_setup(self : rosetta.core.scoring.carbohydrates.CHIEnergyFunction, type : rosetta.core.chemical.carbohydrates.LinkageType) -> bool
- setup_for_sampling(...) from builtins.PyCapsule
- setup_for_sampling(*args, **kwargs)
Overloaded function.
1. setup_for_sampling(rosetta.core.scoring.carbohydrates.CHIEnergyFunction) -> NoneType
Sets up CHI sampling data
2. setup_for_sampling(self : rosetta.core.scoring.carbohydrates.CHIEnergyFunction, step_size : float) -> NoneType
Sets up CHI sampling data
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