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IMD Server #119

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80 changes: 12 additions & 68 deletions imdclient/IMDClient.py
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Original file line number Diff line number Diff line change
Expand Up @@ -216,7 +216,9 @@ def _connect_to_server(self, host, port, socket_bufsize):
# /proc/sys/net/core/rmem_default
# Max (linux):
# /proc/sys/net/core/rmem_max
conn.setsockopt(socket.SOL_SOCKET, socket.SO_RCVBUF, socket_bufsize)
conn.setsockopt(
socket.SOL_SOCKET, socket.SO_RCVBUF, socket_bufsize
)
try:
logger.debug(f"IMDClient: Connecting to {host}:{port}")
conn.connect((host, port))
Expand Down Expand Up @@ -787,7 +789,9 @@ def __init__(
raise ValueError("pause_empty_proportion must be between 0 and 1")
self._pause_empty_proportion = pause_empty_proportion
if unpause_empty_proportion < 0 or unpause_empty_proportion > 1:
raise ValueError("unpause_empty_proportion must be between 0 and 1")
raise ValueError(
"unpause_empty_proportion must be between 0 and 1"
)
self._unpause_empty_proportion = unpause_empty_proportion

if buffer_size <= 0:
Expand Down Expand Up @@ -854,7 +858,9 @@ def wait_for_space(self):
logger.debug("IMDProducer: Noticing consumer finished")
raise EOFError
except Exception as e:
logger.debug(f"IMDProducer: Error waiting for space in buffer: {e}")
logger.debug(
f"IMDProducer: Error waiting for space in buffer: {e}"
)

def pop_empty_imdframe(self):
logger.debug("IMDProducer: Getting empty frame")
Expand Down Expand Up @@ -900,7 +906,9 @@ def pop_full_imdframe(self):
imdf = self._full_q.get()
else:
with self._full_imdf_avail:
while self._full_q.qsize() == 0 and not self._producer_finished:
while (
self._full_q.qsize() == 0 and not self._producer_finished
):
self._full_imdf_avail.wait()

if self._producer_finished and self._full_q.qsize() == 0:
Expand Down Expand Up @@ -929,67 +937,3 @@ def notify_consumer_finished(self):
with self._empty_imdf_avail:
# noop if producer isn't waiting
self._empty_imdf_avail.notify()


class IMDFrame:
def __init__(self, n_atoms, imdsinfo):
if imdsinfo.time:
self.time = 0.0
self.dt = 0.0
self.step = 0.0
else:
self.time = None
self.dt = None
self.step = None
if imdsinfo.energies:
self.energies = {
"step": 0,
"temperature": 0.0,
"total_energy": 0.0,
"potential_energy": 0.0,
"van_der_walls_energy": 0.0,
"coulomb_energy": 0.0,
"bonds_energy": 0.0,
"angles_energy": 0.0,
"dihedrals_energy": 0.0,
"improper_dihedrals_energy": 0.0,
}
else:
self.energies = None
if imdsinfo.box:
self.box = np.empty((3, 3), dtype=np.float32)
else:
self.box = None
if imdsinfo.positions:
self.positions = np.empty((n_atoms, 3), dtype=np.float32)
else:
self.positions = None
if imdsinfo.velocities:
self.velocities = np.empty((n_atoms, 3), dtype=np.float32)
else:
self.velocities = None
if imdsinfo.forces:
self.forces = np.empty((n_atoms, 3), dtype=np.float32)
else:
self.forces = None


def imdframe_memsize(n_atoms, imdsinfo) -> int:
"""
Calculate the memory size of an IMDFrame in bytes
"""
memsize = 0
if imdsinfo.time:
memsize += 8 * 3
if imdsinfo.energies:
memsize += 4 * 10
if imdsinfo.box:
memsize += 4 * 9
if imdsinfo.positions:
memsize += 4 * 3 * n_atoms
if imdsinfo.velocities:
memsize += 4 * 3 * n_atoms
if imdsinfo.forces:
memsize += 4 * 3 * n_atoms

return memsize
64 changes: 64 additions & 0 deletions imdclient/IMDProtocol.py
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Original file line number Diff line number Diff line change
Expand Up @@ -163,3 +163,67 @@ def parse_header_bytes(data):
type = IMDHeaderType(msg_type)
# NOTE: add error checking for invalid packet msg_type here
return IMDHeader(type, length)


class IMDFrame:
def __init__(self, n_atoms, imdsinfo):
if imdsinfo.time:
self.time = 0.0
self.dt = 0.0
self.step = 0
else:
self.time = None
self.dt = None
self.step = None
if imdsinfo.energies:
self.energies = {
"step": 0,
"temperature": 0.0,
"total_energy": 0.0,
"potential_energy": 0.0,
"van_der_walls_energy": 0.0,
"coulomb_energy": 0.0,
"bonds_energy": 0.0,
"angles_energy": 0.0,
"dihedrals_energy": 0.0,
"improper_dihedrals_energy": 0.0,
}
else:
self.energies = None
if imdsinfo.box:
self.box = np.empty((3, 3), dtype=np.float32)
else:
self.box = None
if imdsinfo.positions:
self.positions = np.empty((n_atoms, 3), dtype=np.float32)
else:
self.positions = None
if imdsinfo.velocities:
self.velocities = np.empty((n_atoms, 3), dtype=np.float32)
else:
self.velocities = None
if imdsinfo.forces:
self.forces = np.empty((n_atoms, 3), dtype=np.float32)
else:
self.forces = None


def imdframe_memsize(n_atoms, imdsinfo) -> int:
"""
Calculate the memory size of an IMDFrame in bytes
"""
memsize = 0
if imdsinfo.time:
memsize += 8 * 3
if imdsinfo.energies:
memsize += 4 * 10
if imdsinfo.box:
memsize += 4 * 9
if imdsinfo.positions:
memsize += 4 * 3 * n_atoms
if imdsinfo.velocities:
memsize += 4 * 3 * n_atoms
if imdsinfo.forces:
memsize += 4 * 3 * n_atoms

return memsize
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