"help":"This describes the location to read a trajectory file from."})
}
default_help="Holds all the information that is ensemble specific, such as the temperature and the external pressure, and the thermostats and barostats that control it."
default_label="ENSEMBLE"
defstore(self,ens):
"""Takes an ensemble instance and stores a minimal representation of it.
Args:
ens: An ensemble object.
"""
super(InputEnsemble,self).store(ens)
iftype(ens)isReplayEnsemble:
self.mode.store("rerun")
tens=0
eliftype(ens)isNVEEnsemble:
self.mode.store("nve")
tens=1
eliftype(ens)isNVTEnsemble:
self.mode.store("nvt")
tens=2
eliftype(ens)isNPTEnsemble:
self.mode.store("npt")
tens=3
self.timestep.store(ens.dt)
self.temperature.store(ens.temp)
iftens==0:
self.replay_file.store(ens.intraj)
iftens>1:
self.thermostat.store(ens.thermostat)
self.fixcom.store(ens.fixcom)
iftens>2:
self.barostat.store(ens.barostat)
iftens==3:
self.pressure.store(ens.pext)
deffetch(self):
"""Creates an ensemble object.
Returns:
An ensemble object of the appropriate mode and with the appropriate
objects given the attributes of the InputEnsemble object.