energies

Utility functions related to rosetta energies.

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.

pyrosetta.bindings.energies.nonzero_weights(energies, out=None)

Gets energy terms weights in the given energies object. returns:

{ score_term : score_weight }

pyrosetta.bindings.energies.nonzero_weights_dtype(weights)

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

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.

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

pyrosetta.bindings.energies.total_energies_array(energies, out=None)

Get total structured dtype with non-zero energies.