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