def send_forces(self):
self.s.send_header(Message("forceready"))
self.s.send_data(np.array([self.e]))
self.s.send_data(np.array([self.natom]))
self.s.send_data(self.gpos.ravel())
self.s.send_data(self.vtens.ravel())
self.s.send_data(np.array([np.int32(9)]))
self.s.send_data("YAFF Done")
self.hasdata = False
def run(self):
# Run indefinitely (until i-PI sends exit message)
while True:
with timer.section("WAITHEADER"):
# log("WAITHEADER %s" % datetime.now())
header = self.s.await_header()
# log("GOTHEADER %s" % datetime.now())
if header == Message("status"):
if not self.isinit:
self.s.send_header(Message("needinit"))
elif self.hasdata:
self.s.send_header(Message("havedata"))
else:
self.s.send_header(Message("ready"))
elif header == Message("init"):
# ibead = np.fromstring(self.s.await_data(L_INT), np.int32)[0]
# len_init = np.fromstring(self.s.await_data(L_INT), np.int32)[0]
# init = self.s.await_data(len_init * L_CHAR)
if log.do_high:
with log.section(self.log_name):
# log( "YAFF driver initialized for pid %s (bead %d - %s)" % (os.getpid(), ibead, init) )
log("INIT %s" % datetime.now())
self.isinit = True
elif header == Message("posdata"):
with timer.section("RECVPOS"), log.section(self.log_name):
self.receive_pos()
log("RECV %-12s %s" % ("POS", datetime.now()))
with timer.section("COMPUTE"):
self.compute()
elif header == Message("getforce"):
with timer.section("SENDFORCE"), log.section(self.log_name):
self.send_forces()
log("SEND %-12s %s" % ("FORCE", datetime.now()))
elif header == Message("exit"):
if log.do_high:
with log.section(self.log_name):
# log('i-PI finished, stopping Yaff driver')
log("EXIT %s" % datetime.now())
break
else:
raise NotImplementedError("Received unknown message %s" %
header)