break
if replex_calls is None:
raise RuntimeError("Could not parse the number of replex calls performed")
if abs(replex_calls - p_swaps) > 1:
raise RuntimeError("The number of actual swaps ("+str(replex_calls)+") is different to the number of requested swaps +("+str(p_swaps)+")")
expectedCvs={10.0: 0.304967, 5.0: 2.52568, 2.0: 20.5657, 1.0: 23.1892}
for i,T in enumerate(Temperatures):
outputfile="o"+str(i)+".xml"
xmldoc=ET.parse(outputfile)
measured_T=float(xmldoc.getroot().find(".//Temperature").attrib["Mean"])
if not dynamo.isclose(measured_T, T, 4e-2):
error_count = error_count + 1
print "Simulation Temperature is different to what is expected:"+str(measured_T)+"!="+str(T)
simtime=float(xmldoc.getroot().find(".//Duration").attrib["Time"])
expected_simtime = swap_time * replex_calls * math.sqrt(min(Temperatures)/T)
if not dynamo.isclose(simtime, expected_simtime, 1e-4):
error_count = error_count + 1
print "Simulation duration is different to what is expected:"+str(simtime)+"!="+str(expected_simtime)
measured_Cv=float(xmldoc.getroot().find(".//ResidualHeatCapacity").attrib["Value"])
expected_Cv=expectedCvs[T]
if not dynamo.isclose(measured_Cv, expected_Cv, 0.1):
error_count = error_count + 1
print "Simulation heat capacity is different to what is expected:"+str(measured_Cv)+"!="+str(expected_Cv)
subprocess.call(cmd)
output = ET.parse('output.xml')
datatag=output.find('./Misc/UConfigurational')
datatag.attrib['Max']
def sphereVol(r):
return 4 * r*r*r * 3.14159265 / 3.0
Z = sphereVol(0.5) * math.exp(0.75 / kT - W)
Z += (sphereVol(1.0) - sphereVol(0.5)) * math.exp(0.5 / kT - W)
print Z
E = -0.75 * sphereVol(0.5) * math.exp(0.75 / kT - W) - 0.5 * (sphereVol(1.0) - sphereVol(0.5)) * math.exp(0.5 / kT - W)
E /= Z
if not dynamo.isclose(E, float(datatag.attrib['Mean']), 0.01):
error_count +=1
if float(datatag.attrib['Min']) != -0.75:
error_count +=1
if float(datatag.attrib['Max']) != -0.5:
error_count +=1
print "Total errors:", error_count
sys.exit(error_count > 0)