def __init__(
self,
param_manager: param_sampling.ParameterManager,
options: options.RunOptions,
always_active_restraints: List[restraints.Restraint],
selectively_active_restraints: List[
restraints.SelectivelyActiveCollection],
) -> None:
# We use the param_manager to update parameters that can be sampled over.
self.param_manager = param_manager
# Track indices of restraints, groups, and collections so that we can
# update them.
self.tracker = _RestraintTracker()
self.always_on = [
r for r in always_active_restraints
if isinstance(r, restraints.SelectableRestraint)
]
_delete_from_always_active(self.always_on, always_active_restraints)
# Gather all of the selectively active restraints.
self.selective_on = [r for r in selectively_active_restraints]
for r in self.selective_on:
selectively_active_restraints.remove(r)
if self.always_on or self.selective_on:
self.active = True
else:
self.active = False
def __init__(
self,
param_manager: param_sampling.ParameterManager,
mapper: mapping.PeakMapManager,
options: options.RunOptions,
always_active_restraints: List[restraints.Restraint],
selectively_active_restraints: List[restraints.SelectivelyActiveCollection],
) -> None:
self.restraints = [
r
for r in always_active_restraints
if isinstance(r, restraints.RdcRestraint)
]
_delete_from_always_active(self.restraints, always_active_restraints)
if self.restraints:
self.active = True
else:
self.active = False
if self.active:
# map experiments to restraints
self.expt_dict = DefaultOrderedDict(list)
for r in self.restraints:
self.expt_dict[r.expt_index].append(r)
def __init__(
self,
param_manager: param_sampling.ParameterManager,
options: options.RunOptions,
always_active_restraints: List[restraints.Restraint],
selectively_active_restraints: List[
restraints.SelectivelyActiveCollection],
) -> None:
self.use_pbc = options.solvation == "explicit"
self.restraints = [
r for r in always_active_restraints
if isinstance(r, restraints.CartesianRestraint)
]
_delete_from_always_active(self.restraints, always_active_restraints)
if self.restraints:
self.active = True
else:
self.active = False
def __init__(
self,
param_manager: param_sampling.ParameterManager,
options: options.RunOptions,
always_active_restraints: List[restraints.Restraint],
selectively_active_restraints: List[
restraints.SelectivelyActiveCollection],
) -> None:
self.restraints = [
r for r in always_active_restraints
if isinstance(r, restraints.COMRestraint)
]
_delete_from_always_active(self.restraints, always_active_restraints)
if len(self.restraints) > 1:
raise RuntimeError("Cannot have more than one COMRestraint")
if self.restraints:
self.active = True
else:
self.active = False
