def exchange(self):
if self._oddeven == 0:
self._oddeven = 1
else:
self._oddeven = 0
energies = self._multisystem.runAnalysisPotential()
temperatures = self._multisystem.runAnalysisTemperature()
nparts = self._multisystem.runAnalysisNPart()
print "energies = ", energies
print "temperatures = ", temperatures
for i in range(len(energies) / 2):
m = 2 * i + self._oddeven
n = m + 1
if n < len(energies):
metro = self._RNG.random()
t1 = temperatures[m]
t2 = temperatures[n]
e1 = energies[m]
e2 = energies[n]
n1 = nparts[m]
n2 = nparts[n]
delta = (1 / t2 - 1 / t1) * (e1 / n1 - e2 / n2)
if delta <= 0:
exyesno = 'yes'
else:
if exp(-delta) > metro:
exyesno = 'yes'
else:
exyesno = 'no'
print "systems %i and %i: dE=%10.5f random=%10.5f ==> exchange: %s" % (
m, n, delta, metro, exyesno)
if exyesno == 'yes':
# exchange temperature of system[n] <--> system[m]
pmi.activate(self._comm[n])
self._multisystem.beginSystemDefinition()
self._thermostat[n].temperature = t1
pmi.deactivate(self._comm[n])
pmi.activate(self._comm[m])
self._multisystem.beginSystemDefinition()
self._thermostat[m].temperature = t2
pmi.deactivate(self._comm[m])
def exchange(self):
if self._oddeven == 0:
self._oddeven = 1
else:
self._oddeven = 0;
energies = self._multisystem.runAnalysisPotential()
temperatures = self._multisystem.runAnalysisTemperature()
nparts = self._multisystem.runAnalysisNPart()
print "energies = ", energies
print "temperatures = ", temperatures
for i in range(len(energies)/2):
m = 2 * i + self._oddeven
n = m + 1
if n<len(energies):
metro = self._RNG.random()
t1 = temperatures[m]
t2 = temperatures[n]
e1 = energies[m]
e2 = energies[n]
n1 = nparts[m]
n2 = nparts[n]
delta = (1/t2-1/t1)*(e1/n1-e2/n2)
if delta <= 0:
exyesno = 'yes'
else:
if exp(-delta) > metro:
exyesno = 'yes'
else:
exyesno = 'no'
print "systems %i and %i: dE=%10.5f random=%10.5f ==> exchange: %s" % (m, n, delta, metro, exyesno)
if exyesno=='yes':
# exchange temperature of system[n] <--> system[m]
pmi.activate(self._comm[n])
self._multisystem.beginSystemDefinition()
self._thermostat[n].temperature = t1
pmi.deactivate(self._comm[n])
pmi.activate(self._comm[m])
self._multisystem.beginSystemDefinition()
self._thermostat[m].temperature = t2
pmi.deactivate(self._comm[m])
def endDefiningSystem(self,n):
if not (n in range(0,self._nsystems)):
print("ERROR: System number must be between 0 and ",self._nsystems)
else:
pmi.deactivate(self._comm[n])
def endDefiningSystem(self,n):
if not (n in range(0,self._nsystems)):
print "ERROR: System number must be between 0 and ",self._nsystems
else:
pmi.deactivate(self._comm[n])