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Rosetta
2019.07
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Functions | |
def | _residue_selection_to_1ind |
def | residue_pair_energies_array |
def | residue_onebody_energies_array |
def | residue_total_energies_array |
def | total_energies_array |
def | active_total_energies |
def | nonzero_weights |
def | nonzero_weights_dtype |
def | energies_total_score |
Variables | |
list | __all__ |
Utility functions related to rosetta energies.
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private |
def pyrosetta.bindings.energies.active_total_energies | ( | energies | ) |
References pyrosetta.bindings.utility.bind_method(), and sum().
Referenced by pyrosetta.bindings.pose.PoseScoreAccessor.all(), and pyrosetta.bindings.pose.PoseScoreAccessor.energies().
def pyrosetta.bindings.energies.energies_total_score | ( | energy_table, | |
energy_weights | |||
) |
Convert energy term struct array into total score array via given weights. energies - Struct array with energy term fields. energy_weights - dict of energy weights. returns - total_score float array of energies.shape.
Referenced by pyrosetta.bindings.energies.residue_pair_energies_array().
def pyrosetta.bindings.energies.nonzero_weights | ( | energies, | |
out = None |
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) |
Gets energy terms weights in the given energies object. returns: { score_term : score_weight }
References pyrosetta.bindings.energies.nonzero_weights_dtype().
Referenced by pyrosetta.bindings.energies.residue_pair_energies_array().
def pyrosetta.bindings.energies.nonzero_weights_dtype | ( | weights | ) |
def pyrosetta.bindings.energies.residue_onebody_energies_array | ( | energies, | |
residue_selection = None , |
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out = None |
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) |
Gets table of energy terms with non-zero weight on a per-residue basis. returns: structure_array of shape n_residue, with per-score-term entries
References pyrosetta.bindings.energies._residue_selection_to_1ind(), pyrosetta.bindings.utility.bind_method(), ObjexxFCL.len(), pyrosetta.bindings.energies.nonzero_weights_dtype(), basic::options::OptionKeys::relax::range.range, and sum().
def pyrosetta.bindings.energies.residue_pair_energies_array | ( | energies, | |
from_residue_selection = None , |
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to_residue_selection = None |
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) |
Generate pair energy table from the given energies object. returns: energy_table - 2d energy type structured array. shape - (energies.size, energies.size) dtype - [(<type>, float)] for every nonzero weight energy type.
References pyrosetta.bindings.energies._residue_selection_to_1ind(), pyrosetta.bindings.utility.bind_method(), pyrosetta.bindings.energies.energies_total_score(), ObjexxFCL.len(), basic::options::OptionKeys::in::file.list, pyrosetta.bindings.energies.nonzero_weights(), basic::options::OptionKeys::relax::range.range, and binder.split().
def pyrosetta.bindings.energies.residue_total_energies_array | ( | energies, | |
residue_selection = None , |
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out = None |
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) |
Gets table of energy terms with non-zero weight on a per-residue basis. returns: structure_array of shape n_residue, with per-score-term entries
References pyrosetta.bindings.energies._residue_selection_to_1ind(), pyrosetta.bindings.utility.bind_method(), ObjexxFCL.len(), pyrosetta.bindings.energies.nonzero_weights_dtype(), and basic::options::OptionKeys::relax::range.range.
def pyrosetta.bindings.energies.total_energies_array | ( | energies, | |
out = None |
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) |
Get total structured dtype with non-zero energies.
References pyrosetta.bindings.utility.bind_method(), and pyrosetta.bindings.energies.nonzero_weights_dtype().