def md_voldep(cutoff, wo_fit, vrange):
"""
md 計算の体積依存性を plot する
"""
path = "voldep/*/OSZICAR"
dir_list = [os.path.dirname(x) for x in glob.glob(path)]
average = []
sb_dark = seaborn.dark_palette("skyblue", 10, reverse=True)
# sb_dark = seaborn.dark_palette("seagreen", 10, reverse=True)
# sb_dark = seaborn.dark_palette("purple", 10, reverse=True)
seaborn.set(palette=sb_dark)
fig, axes = pylab.subplots(2, 1, figsize=(5, 10))
for dirc in dir_list:
with open(os.path.join(dirc, 'OUTCAR')) as wfile:
lines = wfile.readlines()
meta = re.compile(r".*external pressure = \s*(.*)\s+kB.+")
pressure = []
for line in lines:
match = meta.match(line)
if match:
pressure.append(float(match.group(1)))
with open(os.path.join(dirc, 'OSZICAR')) as wfile:
lines = wfile.readlines()
meta = re.compile(r".+T=\s*(.*)\s+E=\s*(.*)\s+F=.+")
energy = []
for line in lines:
match = meta.match(line)
if match:
energy.append(float(match.group(2)))
data = [{'energy':e, 'pressure':p} for e, p in zip(energy, pressure)]
dbox = DataBox(data)
volume = float(dirc.split('_')[1])
press_ave = dbox['pressure'][cutoff:].mean()
energy_ave = dbox['energy'][cutoff:].mean()
average.append({'volume':volume, 'p': press_ave, 'e': energy_ave})
label = "V={0:.0f}".format(float(dirc.split("_")[-1]))
seaborn.distplot(dbox['pressure'][cutoff:], label=label, ax=axes[0])
axes[0].legend(loc='upper left')
axes[0].set_ylabel("Frequency")
axes[0].set_xlabel("Pressuer (kbar)")
average_data = DataBox(average)
average_data.sorted('volume')
if vrange != (0, 0):
average_data = average_data.trim_data_within_range('volume', vrange)
axes[1].plot(average_data['volume'],
average_data['p'], 'p', color=sb_dark[-1])
axes[1].set_ylabel(r"Pressuer (kbar)")
axes[1].set_xlabel(r"Volume ($\AA^3$)")
fig.subplots_adjust(left=0.20)
if not wo_fit:
xi, yi = FitData.Stineman_interp_fit(average_data['volume'],
average_data['p'])
axes[1].plot(xi, yi)
idx = np.abs(yi).argmin()
print("v0: {0}, p0: {1}".format(xi[idx], yi[idx]))
print("v0**(1/3): {0}".format(xi[idx]**(1/3)))
axes[1].plot(xi[idx], yi[idx], 'o')
pylab.savefig("pressure.eps")
