def update(self):
if (self.when[0] <= self.counter <= self.when[1]):
# for atom in self.region.atoms:
# print atom.pos
#
# raw_input()
for boundary in self.where:
i = self.boundaryIndexMap[boundary]
j = (i + 1)%2
r = self.region.getShape()
boundaryAtoms = self.region.extractBoundary(boundary, width=r[i]*self.dr[i])
for atom in boundaryAtoms:
# print "atom at", atom.pos*1E9, "found in region", self.region.description, " at boundary", boundary, "with width", r[i]*self.dr[i]
# raw_input()
self.apply(atom, r[j], self.normalVectors[boundary])
# print "----------------------------------"
self.P = sampler.getPressure(self.region.atoms, V=self.region.volume)
self.counter += 1
def getPressure(self):
return sampler.getPressure(self.atoms, N=self.nFree, V=self.mesh.volume, T=self.T, virial=self.virial)