Eta300_TBL_a = (1 - Table4_dat[1:,0]) #should not compute V now, since V0 is changing every time V0 = rho_to_vol(param_dic['Jam_ref']['rho0']) #unit Ang^3/unitcell param0_a = np.array([V0, 100.0, 4.0]) #initial guess for ref_param Jam_ref_a = fit_ref_vinet(param0_a,P300_TBL_a,Eta300_TBL_a) #put parameter values into dictioanry print "Jam_ref_a", Jam_ref_a param_dic['Jam_ref']['V0'] = Jam_ref_a[0][0] param_dic['Jam_ref']['K0'] = Jam_ref_a[0][1] param_dic['Jam_ref']['K0p'] = Jam_ref_a[0][2] V0 = param_dic['Jam_ref']['V0'] #now all V0 start using the inferred one: ['Jam_ref']['V0'] V300_a = Eta300_TBL_a * V0 P_TBL_mod = press_vinet(V300_a,param_dic['Jam_ref']) print "P300 difference: ", P_TBL_mod-P300_TBL_a #compute Vinet Pressure P300 = press_vinet(V, param_dic['Jam_ref']) mask_a = P > P300 #get rid of errorous data points #print "P300 difference: ", P300-P300_TBL_a T_P = infer_mgd_temp_P(P-P300,rho,param_dic) print "T_P",T_P #compute Vinet Energy E300 = energy_vinet(V,param_dic['Jam_ref'],300.0) E_test = energy_vinet(V0,param_dic['Jam_ref'],300.0) mask_a = E > E300 T_E = infer_mgd_temp_E(E-E300,rho,param_dic) print P
def fit_vinet(param0_a,P0 = P,V0 = V):
param_dic = {'V0':param0_a[0],'K0':param0_a[1],'K0p':param0_a[2]}
Pmod_a = press_vinet(V,param_dic)
resid_a = P-Pmod_a
return resid_a
Eta300_TBL_a = (1 - Table4_dat[1:,0]) #should not compute V now, since V0 is changing every time V0 = rho_to_vol(param_dic['Jam_ref']['rho0']) #unit Ang^3/unitcell param0_a = np.array([V0, 100.0, 4.0]) #initial guess for ref_param Jam_ref_a = fit_ref_vinet(param0_a,P300_TBL_a,Eta300_TBL_a) #put parameter values into dictioanry print "Jam_ref_a", Jam_ref_a param_dic['Jam_ref']['V0'] = Jam_ref_a[0][0] param_dic['Jam_ref']['K0'] = Jam_ref_a[0][1] param_dic['Jam_ref']['K0p'] = Jam_ref_a[0][2] V0 = param_dic['Jam_ref']['V0'] #now all V0 start using the inferred one: ['Jam_ref']['V0'] V300_a = Eta300_TBL_a * V0 P_TBL_mod = press_vinet(V300_a,param_dic['Jam_ref']) print "P300 difference: ", P_TBL_mod-P300_TBL_a #compute Vinet Pressure P300 = press_vinet(V, param_dic['Jam_ref']) mask_a = P > P300 #get rid of errorous data points #print "P300 difference: ", P300-P300_TBL_a T_P = infer_mgd_temp_P(P-P300,rho,param_dic) print "T_P",T_P #compute Vinet Energy E300 = energy_vinet(V,param_dic['Jam_ref'],300.0) E_test = energy_vinet(V0,param_dic['Jam_ref'],300.0) mask_a = E > E300 T_E = infer_mgd_temp_E(E-E300,rho,param_dic) print "T_E",T_E
rho, P, E = calc_hugoniot(Up,Us,param_dic)
V = rho_to_vol(rho) #Ang^3/unitcell
#print vol_to_rho(v)
#read Jamison's table to fit vinet model
V0 = rho_to_vol(param_dic['const']['rho_Pt']) #unit Ang^3/unitcell
dat = np.loadtxt("Fig.txt", delimiter = ",", skiprows = 1)
V300_a = (1 - dat[:,2]) * V0
P300_a = dat[:,1]
param0_a = np.array([V0, 100.0, 4.0]) #initial guess for ref_param
param_dic['Jam_ref'] = dict()
ref_a = fit_ref_vinet(param0_a,P300_a,V300_a)
#compute Vinet Pressure
P300 = press_vinet(V, param_dic['Jam_ref'])
mask_a = P > P300 #get rid of errorous data points
T_P = infer_mgd_temp_P(P-P300,rho,param_dic)
print T_P
#compute Vinet Energy
E300 = energy_vinet(V,param_dic['Jam_ref'],300.0)
E_test = energy_vinet(V0,param_dic['Jam_ref'],300.0)
mask_a = E > E300
T_E = infer_mgd_temp_E(E-E300,rho,param_dic)
print T_E
V0 = param_dic['Jam_ref']['V0']
K0 = param_dic['Jam_ref']['K0']
K0p = param_dic['Jam_ref']['K0p']
def V_fit(param_a, P_a=P300_a, V_a=V300_a):
param_d = {'V0':param_a[0],'K0':param_a[1],'K0p':param_a[2]}
Pmod_a = press_vinet(V_a,param_d)
resid_a = P_a-Pmod_a
return resid_a
print V_fit(param0_a)
paramfit_a = optimize.leastsq( V_fit, param0_a )
print "%%%%%%%%%%%%"
print "paramfit_a"
print paramfit_a
paramtrue_a = paramfit_a[0]
print "true params: ", paramtrue_a
#set true dictionary for Jam's vinet model
paramtrue = dict()
paramtrue = {'V0':paramtrue_a[0],'K0':paramtrue_a[1],'K0p':paramtrue_a[2]}
#using computed V_a to find the corresponding P_vinet
V_a = 195*param_d['const']['Natom']/atompermol/rho2 #unit Ang^3/unitcell
print "V_a: " , V_a
P300 = press_vinet(V_a, paramtrue)
print "P300 is: ", P300
#get the thermal pressure
Pth = p2-P300
print "pth ", Pth
#plt.plot(p2,V_a)
#plt.show()
mask_a = p2 > P300
print "now p2 is: ", p2
def findT(T, Pth,rho2):
def fit_vinet(param0_a, P0=P, V0=V):
param_dic = {"V0": param0_a[0], "K0": param0_a[1], "K0p": param0_a[2]}
Pmod_a = press_vinet(V, param_dic)
resid_a = P - Pmod_a
return resid_a
rho, P, E = calc_hugoniot(Up, Us, param_dic)
V = rho_to_vol(rho) # Ang^3/unitcell
# print vol_to_rho(v)
# read Jamison's table to fit vinet model
V0 = rho_to_vol(param_dic["const"]["rho_Pt"]) # unit Ang^3/unitcell
dat = np.loadtxt("Fig.txt", delimiter=",", skiprows=1)
V300_a = (1 - dat[:, 2]) * V0
P300_a = dat[:, 1]
param0_a = np.array([V0, 100.0, 4.0]) # initial guess for ref_param
param_dic["Jam_ref"] = dict()
ref_a = fit_ref_vinet(param0_a, P300_a, V300_a)
# compute Vinet Pressure
P300 = press_vinet(V, param_dic["Jam_ref"])
mask_a = P > P300 # get rid of errorous data points
T_P = infer_mgd_temp_P(P - P300, rho, param_dic)
print T_P
# compute Vinet Energy
E300 = energy_vinet(V, param_dic["Jam_ref"], 300.0)
E_test = energy_vinet(V0, param_dic["Jam_ref"], 300.0)
mask_a = E > E300
T_E = infer_mgd_temp_E(E - E300, rho, param_dic)
print T_E
V0 = param_dic["Jam_ref"]["V0"]
K0 = param_dic["Jam_ref"]["K0"]
K0p = param_dic["Jam_ref"]["K0p"]
