meld.runner.transform.restraints.meld.tracker.RestraintTracker

class meld.runner.transform.restraints.meld.tracker.RestraintTracker(param_manager, peak_mapper)

Bases: object

A data structure to keep track of restraints, groups, and collections.

For restraints, we keep track of the dependence on scalers, ramps, positioners, and peak mappings. We only update a restraint when those dependencies have changed.

For groups and collections, we keep track of which ones depend on parameter sampling. Only those ones are updated each step.

__init__(param_manager, peak_mapper)

Methods

__init__(param_manager, peak_mapper)
add_density(index, density, alpha)
add_density_restraint(rest, alpha, timestep, ...)
add_distance_profile_restraint(rest, alpha, ...)
add_distance_restraint(rest, alpha, ...)
add_gmm_distance_restraint(rest, alpha, ...)
add_hyperbolic_distance_restraint(rest, ...)
add_rdc_restraint(rest, alpha, timestep, state)
add_torsion_profile_restraint(rest, alpha, ...)
add_torsion_restraint(rest, alpha, timestep, ...)
density_to_update(alpha)
get_and_reset_need_update()	rtype Set[Tuple[str, int]]
update(alpha, timestep, state)

Attributes

param_manager
peak_mapper
rdc_restraints
distance_restraints
hyperbolic_distance_restraints
torsion_restraints
dist_prof_restraints
torsion_profile_restraints
gmm_restraints
groups_with_dep
collections_with_dep
scaler_map
ramp_map
positioner_map
peak_mapping_map
scaler_values
ramp_values
positioner_values
peak_mapping_values
need_update
densities
density_restraints
scaler_density_map
scaler_density_values