espressopp.FixedPairListAdress

The FixedPairListAdress is the Fixed Pair List to be used for AdResS or H-AdResS simulations. When creating the FixedPairListAdress one has to provide the storage and the tuples. Afterwards the bonds can be added. In the example “bonds” is a python list of the form ( (pid1, pid2), (pid3, pid4), ...) where each inner pair defines a bond between the particles with the given particle ids.

Example - creating the FixedPairListAdress and adding bonds:

>>> ftpl = espressopp.FixedTupleList(system.storage)
>>> fpl = espressopp.FixedPairListAdress(system.storage, ftpl)
>>> fpl.addBonds(bonds)

espressopp.FixedPairListAdress(storage, fixedtupleList)

Parameters:

• storage –
• fixedtupleList –

espressopp.FixedPairListAdress.add(pid1, pid2)

Parameters:

• pid1 –
• pid2 –

Return type:

espressopp.FixedPairListAdress.addBonds(bondlist)

Parameters:bondlist – Return type:

espressopp.FixedPairListAdress.remove()

remove the FixedPairListAdress and disconnect

espressopp.FixedPairListAdress.getBonds()

Return type: