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"]