def write_input(system, moveset, run_type, run_length, temperature, **kwargs):
if "run_name" not in kwargs:
kwargs["run_name"] = moveset.ensemble
if "restart" in kwargs and kwargs["restart"]:
if "restart_name" not in kwargs:
kwargs["restart_name"] = kwargs["run_name"]
if kwargs["restart_name"] == kwargs["run_name"]:
kwargs["run_name"] = kwargs["run_name"] + "-rst"
inp_data = generate_input(
system=system,
moveset=moveset,
run_type=run_type,
run_length=run_length,
temperature=temperature,
**kwargs
)
inp_name = kwargs["run_name"] + ".inp"
with open(inp_name, "w") as inp:
inp.write(inp_data)
return inp_name
def print_inputfile(
system, moveset, run_type, run_length, temperature, **kwargs
):
"""Print an example Cassandra input file to screen
This function allows one to look at the Cassandra input file that
will be generated without running the MC simulation. The arguments
are identical mosdef_cassandra.run
Parameters
----------
system : mosdef_cassandra.System
the System to simulate
moves : mosdef_cassandra.Moves
the Move set to simulate
run_type : "equilibration" or "production"
the type of run; in "equilibration" mode, Cassandra adaptively changes
the maximum translation, rotation, and volume move sizes to achieve
an acceptance ratio of 0.5
run_length : int
length of the MC simulation
temperature : float
temperature at which to perform the MC simulation
**kwargs : keyword arguments
any other valid keyword arguments, see
``mosdef_cassandra.print_valid_kwargs()`` for details
"""
if "run_name" not in kwargs:
kwargs["run_name"] = moveset.ensemble
if "restart" in kwargs and kwargs["restart"]:
if "restart_name" not in kwargs:
kwargs["restart_name"] = kwargs["run_name"]
if kwargs["restart_name"] == kwargs["run_name"]:
kwargs["run_name"] = kwargs["run_name"] + "-rst"
inp_data = generate_input(
system=system,
moveset=moveset,
run_type=run_type,
run_length=run_length,
temperature=temperature,
**kwargs
)
print(inp_data)
def print_inputfile(system, moves, run_type, run_length, temperature,
**kwargs):
if "run_name" not in kwargs:
kwargs["run_name"] = moves.ensemble
if "restart" in kwargs and kwargs["restart"]:
if "restart_name" not in kwargs:
kwargs["restart_name"] = kwargs["run_name"]
kwargs["run_name"] = kwargs["run_name"] + "-rst"
inp_data = generate_input(system=system,
moves=moves,
run_type=run_type,
run_length=run_length,
temperature=temperature,
**kwargs)
print(inp_data)