def mdi_checks(mdi_engine, nengines):
"""
Perform checks on the MDI driver we have accepted to make sure it fits this analysis.
"""
# Confirm that this code is being used as a driver
role = mdi_engine.MDI_Get_Role()
if not role == mdi_engine.MDI_DRIVER:
raise Exception("Must run driver_py.py as a DRIVER")
# Connect to the engine
engine_comm = []
for iengine in range(nengines):
comm = mdi.MDI_Accept_Communicator()
engine_comm.append(comm)
# Verify the engine names
for iengine in range(nengines):
comm = engine_comm[iengine]
# Determine the name of the engine
mdi_engine.MDI_Send_Command("<NAME", comm)
name = mdi_engine.MDI_Recv(mdi.MDI_NAME_LENGTH, mdi.MDI_CHAR, comm)
print(F"Engine name: {name}")
if name != "NO_EWALD":
raise Exception("Unrecognized engine name", name)
return engine_comm
def connect_to_engines(nengines):
"""
Accept connection(s) from the MDI engine(s) and perform basic validation of the connection.
Parameters
---------
nengines : int
The number of MDI engines to connect to.
Returns
-------
engine_comm : list
a list of MDI_Comm values
"""
# Confirm that this code is being used as a driver
role = mdi.MDI_Get_Role()
if not role == mdi.MDI_DRIVER:
raise Exception("Must run driver_py.py as a DRIVER")
# Connect to the engine
engine_comm = []
for iengine in range(nengines):
comm = mdi.MDI_Accept_Communicator()
engine_comm.append(comm)
# Verify the engine names
for iengine in range(nengines):
comm = engine_comm[iengine]
# Determine the name of the engine
mdi.MDI_Send_Command("<NAME", comm)
name = mdi.MDI_Recv(mdi.MDI_NAME_LENGTH, mdi.MDI_CHAR, comm)
print(f"Engine name: {name}")
if name[:8] != "NO_EWALD":
raise Exception("Unrecognized engine name", name)
return engine_comm
total_steps = 8000 # Number of MD iterations. Note timestep = 2fs
tau_gaussian = 400 # Frequency of addition of Gaussians
upper_restraint = 14.0 * angstrom_to_atomic
lower_restraint = 1.0 * angstrom_to_atomic
upper_window = 8.0 * angstrom_to_atomic
lower_window = 2.4 * angstrom_to_atomic
k_restraint = 10 * kcalmol_per_angstrom_to_atomic
verbose = False
s_of_t = [] # value of collective variable at time t'
# Creat a plot of the results
my_plot = pl.AnimatedPlot(kcalmol_to_atomic, angstrom_to_atomic)
# Connect to the engines
comm = mdi.MDI_Accept_Communicator()
# Perform the simulation
mdi.MDI_Send_Command("<NAME", comm)
name = mdi.MDI_Recv(mdi.MDI_NAME_LENGTH, mdi.MDI_CHAR, comm)
print("ENGINE NAME: " + str(name))
# Get the number of atoms
mdi.MDI_Send_Command("<NATOMS", comm)
natoms = mdi.MDI_Recv(1, mdi.MDI_INT, comm)
# Get the number of masses
mdi.MDI_Send_Command("<MASSES", comm)
masses = mdi.MDI_Recv(natoms, mdi.MDI_DOUBLE, comm)
# Initialize an MD simulation