espressopp.FixedTupleListAdress

The FixedTupleListAdress is important for AdResS and H-AdResS simulations. It is the connection between the atomistic and coarse-grained particles. It defines which atomistic particles belong to which coarse-grained particle. In the following example “tuples” is a python list of the form ( (pid_CG1, pidAT11, pidAT12, pidAT13, ...), (pid_CG2, pidAT21, pidAT22, pidAT23, ...), ...). Each inner list (pid_CG1, pidAT11, pidAT12, pidAT13, ...) defines a tuple. The first number is the particle id of the coarse-grained particle while the following numbers are the particle ids of the corresponding atomistic particles.

Example - creating the FixedTupleListAdress:

>>> ftpl = espressopp.FixedTupleListAdress(system.storage)
>>> ftpl.addTuples(tuples)
>>> system.storage.setFixedTuples(ftpl)

espressopp.FixedTupleListAdress(storage)

Parameters:storage –

espressopp.FixedTupleListAdress.addTuples(tuplelist)

Parameters:tuplelist – Return type: