def make_movers(self, scheme):
ensemble_list = self.get_ensembles(scheme, self.ensembles)
movers = []
for pair in ensemble_list:
movers.append(paths.ReplicaExchangeMover(ensemble1=pair[0],
ensemble2=pair[1]))
return movers
def make_movers(self, scheme):
ensemble_list = self.get_ensembles(scheme, self.ensembles)
movers = []
for ens in ensemble_list:
movers.extend([paths.ReplicaExchangeMover(ensemble1=ens[i],
ensemble2=ens[i+1])
for i in range(len(ens)-1)])
return movers
def make_movers(self, scheme):
ensemble_list = self.get_ensembles(scheme, self.ensembles)
movers = []
for ens in ensemble_list:
pairs = list(itertools.combinations(ens, 2))
movers.extend([paths.ReplicaExchangeMover(ensemble1=pair[0],
ensemble2=pair[1])
for pair in pairs])
return movers
def make_movers(self, scheme):
signatures = [m.ensemble_signature
for m in scheme.movers[self.from_group]]
# a KeyError here indicates that there is no existing group of that
# name: build scheme.movers[self.from_group] before trying to use it!
self.check_for_hop_repex_validity(signatures)
swap_list = []
for sig in signatures:
n_ens = len(sig[0])
if n_ens == 2:
swap_list.append(sig[0])
elif n_ens == 1:
swap = (sig[0][0], sig[1][0])
if not (swap[1], swap[0]) in swap_list:
swap_list.append(swap)
swaps = [paths.ReplicaExchangeMover(swap[0], swap[1])
for swap in swap_list]
return swaps
