espressopp.analysis.Configurations

  • gather() add configuration to trajectory

  • clear() clear trajectory

  • back() get last configuration of trajectory

  • capacity maximum number of configurations in trajectory further adding (gather()) configurations results in erasing oldest configuration before adding new one capacity=0 means: infinite capacity (until memory is full)

  • size number of stored configurations

usage:

storing trajectory

>>> configurations = espressopp.Configurations(system)
>>> configurations.gather()
>>> for k in xrange(100):
>>>   integrator.run(100)
>>>   configurations.gather()

accessing trajectory data:

iterate over all stored configurations:

>>> for conf in configurations:

iterate over all particles stored in configuration:

>>>   for pid in conf
>>>     particle_coords = conf[pid]
>>>     print(pid, particle_coords)

access particle with id <pid> of stored configuration <n>:

>>> print("particle coord: ",configurations[n][pid])
espressopp.analysis.Configurations(system)
Parameters:

system

espressopp.analysis.Configurations.back()
Return type:

espressopp.analysis.Configurations.clear()
Return type:

espressopp.analysis.Configurations.gather()
Return type: