def fetch(self):
"""Creates a simulation object.
Returns:
A simulation object of the appropriate type and with the appropriate
properties and other objects given the attributes of the
InputSimulation object.
Raises:
TypeError: Raised if one of the file types in the stride keyword
is incorrect.
"""
super(InputSimulation, self).fetch()
# We fetch format and store it in the global variable
ipi_global_settings["floatformat"] = self.floatformat.fetch()
try:
_ = ipi_global_settings["floatformat"] % 1.0
except:
print("Error: <simulation> has invalid floatformat attribute.")
exit(-1)
# small hack: initialize here the verbosity level -- we really assume to have
# just one simulation object
verbosity.level = self.verbosity.fetch()
syslist = []
fflist = []
for (k, v) in self.extra:
if k == "system":
syslist.append(v.fetch())
elif k == "system_template":
# This will actually generate automatically a bunch
# of system objects with the desired properties set
# automatically to many values.
syslist += v.fetch()
elif (k == "ffsocket" or k == "fflj" or k == "ffdebye"
or k == "ffdmd" or k == "ffplumed" or k == "ffsgdml"
or k == "ffyaff" or k == "ffcommittee"):
info(" # @simulation: Fetching" + k, verbosity.low)
fflist.append(v.fetch())
# this creates a simulation object which gathers all the little bits
import ipi.engine.simulation as esimulation # import here as otherwise this is the mother of all circular imports...
rsim = esimulation.Simulation(
mode=self.mode.fetch(),
syslist=syslist,
fflist=fflist,
outputs=self.output.fetch(),
prng=self.prng.fetch(),
smotion=self.smotion.fetch(),
step=self.step.fetch(),
tsteps=self.total_steps.fetch(),
ttime=self.total_time.fetch(),
threads=self.threading.fetch(),
)
return rsim
def fetch(self):
"""Creates a simulation object.
Returns:
A simulation object of the appropriate type and with the appropriate
properties and other objects given the attributes of the
InputSimulation object.
Raises:
TypeError: Raised if one of the file types in the stride keyword
is incorrect.
"""
super(InputSimulation, self).fetch()
# small hack: initialize here the verbosity level -- we really assume to have
# just one simulation object
verbosity.level = self.verbosity.fetch()
syslist = []
fflist = []
for (k, v) in self.extra:
if k == "system":
for isys in range(v.copies.fetch(
)): # creates multiple copies of system if desired
syslist.append(v.fetch())
if (v.copies.fetch() > 1):
syslist[-1].prefix = syslist[-1].prefix + (("%0" + str(
int(1 + np.floor(
np.log(v.copies.fetch()) / np.log(10)))) + "d")
% (isys))
elif k == "ffsocket":
fflist.append(v.fetch())
elif k == "fflj":
fflist.append(v.fetch())
elif k == "ffdebye":
fflist.append(v.fetch())
elif k == "ffyaff":
fflist.append(v.fetch())
# this creates a simulation object which gathers all the little bits
import ipi.engine.simulation as esimulation # import here as otherwise this is the mother of all circular imports...
rsim = esimulation.Simulation(mode=self.mode.fetch(),
syslist=syslist,
fflist=fflist,
outputs=self.output.fetch(),
prng=self.prng.fetch(),
paratemp=self.paratemp.fetch(),
step=self.step.fetch(),
tsteps=self.total_steps.fetch(),
ttime=self.total_time.fetch())
return rsim
def fetch(self):
"""Creates a simulation object.
Returns:
A simulation object of the appropriate type and with the appropriate
properties and other objects given the attributes of the
InputSimulation object.
Raises:
TypeError: Raised if one of the file types in the stride keyword
is incorrect.
"""
super(InputSimulation, self).fetch()
# small hack: initialize here the verbosity level -- we really assume to have
# just one simulation object
verbosity.level = self.verbosity.fetch()
syslist = []
fflist = []
for (k, v) in self.extra:
if k == "system":
syslist.append(v.fetch())
elif k == "system_template":
syslist += v.fetch(
) # this will actually generate automatically a bunch of system objects with the desired properties set automatically to many values
elif k == "ffsocket" or k == "fflj" or k == "ffdebye" or k == "ffplumed":
print "fetching", k
fflist.append(v.fetch())
elif k == "ffyaff":
fflist.append(v.fetch())
# this creates a simulation object which gathers all the little bits
import ipi.engine.simulation as esimulation # import here as otherwise this is the mother of all circular imports...
rsim = esimulation.Simulation(mode=self.mode.fetch(),
syslist=syslist,
fflist=fflist,
outputs=self.output.fetch(),
prng=self.prng.fetch(),
smotion=self.smotion.fetch(),
step=self.step.fetch(),
tsteps=self.total_steps.fetch(),
ttime=self.total_time.fetch(),
threads=self.threading.fetch())
return rsim