def setOutput(self, name, outputType, filename, nSteps):
"""
This routine sets up a mechanism for writing system information to file directly from the dynamics engine. This is equivalent to output constructed
"""
# assert outputType in __knownOutput__, "The output type specified was not recognized."
__knownOutputTypes__ = ['text', 'h5py', 'binary']
assert outputType in __knownOutputTypes__, "outputType that was provided was not understood."
for out in self.output:
assert out.name != name, "Output class names must be unique."
# now append the collective variable to the walker list.
self.output.append(outputClass.outputClass(name, outputType, filename, nSteps))
def removeOutput(self):
"""
This routine removes the ouput pipes for information to be written to disk from the underlying dynamics engine. Right now this simply clears all existing output.
"""
self.output = []
return 0
walker.register(langevinWalker)
if __name__ == "__main__":
print 'The lanegevinWalker module is a subclass of walker:', issubclass(langevinWalker, walker)
for out in self.output:
self.command("undump " + out.name)
self.output = []
return 0
def get_time(self):
"""
Return the time associated with the state of the walker.
"""
return self.time
def set_time(self, t):
"""
Set the timestep of the walker.
"""
self.time = t
self.lmp.command("reset_timestep " + str(t))
self.propagate(0, pre="yes")
return None
walker.register(lammpsWalker)
if __name__ == "__main__":
print 'The lammpsWalker module is a subclass of walker:', issubclass(lammpsWalker, walker)
Returns
---------
time : integer
Returns the number of model time steps taken.
"""
return self.time
def set_time(self, t):
"""Set the time of the walker.
This routine expects an integer time in the number of model timesteps.
Parameters
-----------
t : integer
An integer specifying the number of model timesteps taken.
"""
self.time = t
self.lmp.command("reset_timestep " + str(t))
self.propagate(0, pre="yes")
return None
walker.register(Lammps)
if __name__ == "__main__":
print 'The lammpsWalker module is a subclass of walker:', issubclass(Lammps, walker)