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Functions | Variables
pyrosetta.bindings.energies Namespace Reference

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__
 

Detailed Description

Utility functions related to rosetta energies.

Function Documentation

def pyrosetta.bindings.energies._residue_selection_to_1ind (   selection,
  total_count 
)
private
def pyrosetta.bindings.energies.active_total_energies (   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 
)
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,
  out = None 
)
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,
  to_residue_selection = None 
)
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,
  out = None 
)
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 
)
Get total structured dtype with non-zero energies.

References pyrosetta.bindings.utility.bind_method(), and pyrosetta.bindings.energies.nonzero_weights_dtype().

Variable Documentation

list pyrosetta.bindings.energies.__all__
Initial value:
1 = [
2  "residue_pair_energies_array",
3  "residue_onebody_energies_array",
4  "residue_total_energies_array",
5  "total_energies_array",
6  "nonzero_weights",
7  "nonzero_weights_dtype",
8  "energies_total_score",
9 ]