class Input: def __init__(self): self.control = LammpsControl() self.potential = LammpsPotential() def to_hdf(self, hdf5): """ Args: hdf5: Returns: """ with hdf5.open("input") as hdf5_input: self.control.to_hdf(hdf5_input) self.potential.to_hdf(hdf5_input) def from_hdf(self, hdf5): """ Args: hdf5: Returns: """ with hdf5.open("input") as hdf5_input: self.control.from_hdf(hdf5_input) self.potential.from_hdf(hdf5_input)
class Input: def __init__(self): self.control = LammpsControl() self.potential = LammpsPotential() self.bond_dict = dict() # Set default bond parameters self._load_default_bond_params() def _load_default_bond_params(self): """ Function to automatically load a few default bond params (wont automatically write them) """ # Default bond properties of a water molecule self.bond_dict["O"] = dict() self.bond_dict["O"]["element_list"] = ["H"] self.bond_dict["O"]["cutoff_list"] = [2.0] self.bond_dict["O"]["max_bond_list"] = [2] self.bond_dict["O"]["bond_type_list"] = [1] self.bond_dict["O"]["angle_type_list"] = [1] def to_hdf(self, hdf5): """ Args: hdf5: Returns: """ with hdf5.open("input") as hdf5_input: self.control.to_hdf(hdf5_input) self.potential.to_hdf(hdf5_input) def from_hdf(self, hdf5): """ Args: hdf5: Returns: """ with hdf5.open("input") as hdf5_input: self.control.from_hdf(hdf5_input) self.potential.from_hdf(hdf5_input) if "bond_dict" in hdf5_input.list_nodes(): self.bond_dict = hdf5_input["bond_dict"]