def testgetIbin(self):
fas = fixAveSpace('tmpfixAveSpace.txt')
x = np.abs(fas.getIbin(1)[:, 1] - np.array([0, 0, 0])) < 0.01
self.assertEqual(x.all(), True)
x = np.abs(
fas.getIbin(3)[:, 0] - np.array([291.11, 291.343, 304.537])) < 0.01
self.assertEqual(x.all(), True)
def testinit(self):
fas = fixAveSpace('tmpfixAveSpace.txt')
self.assertEqual(
"Spatial-averaged data for fix temp_profile and group main",
fas.title)
self.assertEqual(fas.quants, ["v_temp", "v_jx"])
self.assertEqual([fas.snapStep, fas.nbin, fas.nstep], [100000, 4, 3])
def testgetIStep(self):
fas = fixAveSpace('tmpfixAveSpace.txt')
print fas.getIStep(1)[2][:, 1]
x = np.abs(
fas.getIStep(1)[2][:, 1] -
np.array([0, 0, 0.00463008, 0.00275501])) < 0.01
self.assertEqual(x.all(), True)
x = np.abs(
fas.getIStep(1)[2][:, 0] -
np.array([0, 0, 287.894, 291.343])) < 0.01
self.assertEqual(x.all(), True)
x = np.abs(fas.getIStep(1)[1] - np.array([0, 0, 10, 10.9962])) < 0.01
self.assertEqual(x.all(), True)
def getTempProfile(self,begin,upP,deta,S,tcfactor,zfactor):
fas=fixAveSpace('tempProfile.txt')
quants=fas.getConvergence(upP+1,begin)
tools.to_txt(['Temperature(K)','Jx'],quants,'convergenceT.txt')
snapStep=fas.snapStep
dto=dict(log="step\tkappa\n",plots=[])
coord,aveN,aveQuants=fas.iterate(begin,self.kappaConverge,snapStep,upP,deta,S,tcfactor,zfactor,dto)
tools.write(dto['log'],'convergenceK.txt')
series('x(Augstrom)','temperature(K)',dto['plots'],'convergenceT.png',linewidth=1,legend=False)
filter=aveN[:]>1# at least 1 atom in the bin
aveC=coord[filter]
aveN=aveN[filter]
aveTemp=aveQuants[filter,0]
avejx=aveQuants[filter,1]
nbin=len(avejx)
data=np.c_[np.arange(nbin)+1,aveC,aveN,aveTemp,avejx]
tools.to_txt(['id','Coord','Count','Temp','Jx'],data,'tempAve.txt')
drawTempAve()
return (aveC,aveN,aveTemp,avejx)