def est_enthalpy(self):
ref_list = [os.path.join(self.path, "Fe")]
# FeNi3 = GibbsWithComp.from_dirc(os.path.join(self.path, 'Fe3Ni_L12'))
ref_list.append(os.path.join(self.path, "Ni"))
ref_list.append(os.path.join(self.path, "Si"))
compounds = glob.glob(os.path.join(self.path, "*", "gibbs-temperature.dat"))
compounds = [os.path.dirname(x) for x in compounds]
print(compounds)
refs = References.from_directories(ref_list)
for compound in compounds:
comp = MurnaghanWithComp.from_directory(compound)
print(os.path.basename(compound))
ent = Enthalpy(comp, refs)
for p in range(0, 17, 2):
ent["enthalpy"] = ent.enthalpy(p)
print("{0}, {1}".format(p, ent.data[0]["enthalpy"]))
print(ent.atT_with_comp(100, ["Fe", "Ni", "Si"]))
def test_convex(self):
"""
アニメーション
"""
base_list = [os.path.join(self.path, "Fe")]
# FeNi3 = GibbsWithComp.from_dirc(os.path.join(self.path, 'Fe3Ni_L12'))
base_list.append(os.path.join(self.path, "Ni"))
base_list.append(os.path.join(self.path, "Si"))
ref = References.from_directories(base_list)
compounds = glob.glob(os.path.join(self.path, "*", "gibbs-temperature.dat"))
compounds = [os.path.dirname(x) for x in compounds]
fig = pylab.figure()
ax = Axes3D(fig)
i = 0
elems = ["Fe", "Ni", "Si"]
pressure = 0
for i in [0, 2]:
temp_list = [0, 1000, 0]
temp = temp_list[i]
pres_list = [0, 0, 10]
pressure = pres_list[i]
bases = []
for base in base_list:
mwc = MurnaghanWithComp.from_directory(base)
ent = Enthalpy(mwc, ref)
ent["enthalpy"] = ent.enthalpy(pressure)
bases.append(ent.atT_with_comp(temp, elems))
bases[-1][-1] *= 96.485344520851
not_bases = []
for compound in compounds:
mwc = MurnaghanWithComp.from_directory(compound)
ent = Enthalpy(mwc, ref)
ent["enthalpy"] = ent.enthalpy(pressure)
not_bases.append(ent.atT_with_comp(temp, elems))
not_bases[-1][-1] *= 96.485344520851
mwc = MurnaghanWithComp.from_directory(os.path.join(self.path, "Fe2NiSi_5to10"))
ent = Enthalpy(mwc, ref)
ent["enthalpy"] = ent.enthalpy(pressure)
heusler = ent.atT_with_comp(temp, elems)
heusler[-1] *= 96.485344520851
not_bases.remove(bases[0])
not_bases.remove(bases[1])
not_bases.remove(bases[2])
tri = FindGS.collect_base_triangles(bases, not_bases)
fromgs = FindGS.fromGround(tri, [heusler])
print("{0} {1} {2}".format(temp, fromgs[0][2], heusler[-1]))
color = ["blue", "magenta", "green"]
convex_hull.draw_convex_hull(ax, bases, not_bases, ["Fe", "Ni", "Si"], [-80, 5], color=color[i])
i += 1
def animate(i):
ax.view_init(30, 2 * i)
fig.canvas.draw()
FFwriter = animation.FFMpegWriter(fps=15, metadata=dict(artist="Me"), bitrate=1800)
anim = animation.FuncAnimation(fig, animate, frames=180, interval=1, blit=False)
anim.save("test.mp4", writer=FFwriter)
pylab.show()
