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

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

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)[source]

Methods

__init__(param_manager, peak_mapper)

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, ...)

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