<reponame>bolhuis/openpathsampling
from openpathsampling.sample import SampleSet, Sample
from openpathsampling.netcdfplus import VariableStore


class SampleStore(VariableStore):
    def __init__(self):
        super(SampleStore, self).__init__(
            Sample,
            ['replica', 'trajectory', 'ensemble', 'bias',
             'parent', 'mover']
        )

    def by_ensemble(self, ensemble):
        return [sample for sample in self
                if sample.ensemble == ensemble]

    def initialize(self):
        super(SampleStore, self).initialize()

        # New short-hand definition
        self.create_variable('trajectory', 'obj.trajectories')
        self.create_variable('ensemble', 'obj.ensembles')
        self.create_variable('replica', 'int')
        self.create_variable('parent', 'lazyobj.samples')
        self.create_variable('bias', 'float')
        self.create_variable('mover', 'obj.pathmovers')
        # self.create_variable('details', 'lazyobj.details')


class SampleSetStore(VariableStore):
    def __init__(self):
        super(SampleSetStore, self).__init__(
            SampleSet,
            ['samples', 'movepath']
        )

    def sample_indices(self, idx):
        """
        Load sample indices for sample_set with ID 'idx' from the storage

        Parameters
        ----------
        idx : int
            ID of the sample_set

        Returns
        -------
        list of int
            list of sample indices
        """

        return self.variables['samples'][idx].tolist()

    def initialize(self):
        """
        Initialize the associated storage to allow for sample_set storage

        """
        super(SampleSetStore, self).initialize()

        self.create_variable(
            'samples',
            'obj.samples',
            dimensions='...',
            description="sample_set[sample_set][frame] is the sample index "
                        "(0..nspanshots-1) of frame 'frame' of sample_set "
                        "'sample_set'.",
            chunksizes=(65536,)
        )

        self.create_variable('movepath', 'lazyobj.movechanges')

from openpathsampling.sample import SampleSet, Sample
from openpathsampling.netcdfplus import VariableStore


class SampleStore(VariableStore):
    def __init__(self):
        super(SampleStore, self).__init__(
            Sample,
            ['replica', 'trajectory', 'ensemble', 'bias',
             'parent', 'mover']
        )

    def by_ensemble(self, ensemble):
        return [sample for sample in self
                if sample.ensemble == ensemble]

    def initialize(self):
        super(SampleStore, self).initialize()

        # New short-hand definition
        self.create_variable('trajectory', 'obj.trajectories')
        self.create_variable('ensemble', 'obj.ensembles')
        self.create_variable('replica', 'int')
        self.create_variable('parent', 'lazyobj.samples')
        self.create_variable('bias', 'float')
        self.create_variable('mover', 'obj.pathmovers')
        # self.create_variable('details', 'lazyobj.details')


class SampleSetStore(VariableStore):
    def __init__(self):
        super(SampleSetStore, self).__init__(
            SampleSet,
            ['samples', 'movepath']
        )

    def sample_indices(self, idx):
        """
        Load sample indices for sample_set with ID 'idx' from the storage

        Parameters
        ----------
        idx : int
            ID of the sample_set

        Returns
        -------
        list of int
            list of sample indices
        """

        return self.variables['samples'][idx].tolist()

    def initialize(self):
        """
        Initialize the associated storage to allow for sample_set storage

        """
        super(SampleSetStore, self).initialize()

        self.create_variable(
            'samples',
            'obj.samples',
            dimensions='...',
            description="sample_set[sample_set][frame] is the sample index "
                        "(0..nspanshots-1) of frame 'frame' of sample_set "
                        "'sample_set'.",
            chunksizes=(65536,)
        )

        self.create_variable('movepath', 'lazyobj.movechanges')
# New short-hand definition # self.create_variable('details', 'lazyobj.details') Load sample indices for sample_set with ID 'idx' from the storage          Parameters         ----------         idx : int             ID of the sample_set          Returns         -------         list of int             list of sample indices Initialize the associated storage to allow for sample_set storage