for fldidx,fields_str in enumerate(fields_strings):
fields = fields_str.split(' -> ')
for elidx,elem in enumerate(chemsys[:-1]):
print fields_str, elem
plt = plotter.get_plot()
title = elem+': '+fields_str
if fldidx == 3 and elidx == 1: title = fields_str
plt.suptitle(title, fontsize=24)
plt.triplot(grid_triang, 'k:')
# heatmap
x, y, z = [], [], []
for idx,(comp,cid) in enumerate(comps_cids):
comp_str = comp if args.dev else doc[cid]['_id']
composition = Composition(comp_str)
x0, x1, x2 = [composition.get_atomic_fraction(el) for el in chemsys]
x.append(x0+x2/2.) # NOTE x0 might need to be replace with x1
y.append(x2*math.sqrt(3.)/2.)
if fldidx < 3:
zval = mpfile.document[comp_str]['{} XMCD'.format(elem)][fields[0]][fields[1]]
if fldidx == 0: norms[elem] = zval
elif fldidx == 1: xmcd_diffs[elem] = zval
else: xmcd_diffs[elem] -= zval
z.append(zval)
else:
mag += xmcd_diffs[elem] * factors[elem] * norms[elem]
if elidx == 1: z.append(mag)
if fldidx == 3 and elidx == 0: continue
#x0, x1, x2 = 1/2., 1/3., 1/6.
#plt.plot(x0+x2/2., x2*math.sqrt(3.)/2., "ko", linewidth=4, markeredgecolor="k", markerfacecolor="r", markersize=8)
for elidx, elem in enumerate(chemsys[:-1]):
print fields_str, elem
plt = plotter.get_plot()
title = elem + ": " + fields_str
if fldidx == 3 and elidx == 1:
title = fields_str
plt.suptitle(title, fontsize=24)
plt.triplot(grid_triang, "k:")
# heatmap
x, y, z = [], [], []
for idx, (comp, cid) in enumerate(comps_cids):
comp_str = comp if args.dev else doc[cid]["_id"]
composition = Composition(comp_str)
x0, x1, x2 = [
composition.get_atomic_fraction(el) for el in chemsys
]
x.append(x0 +
x2 / 2.0) # NOTE x0 might need to be replace with x1
y.append(x2 * math.sqrt(3.0) / 2.0)
if fldidx < 3:
zval = mpfile.document[comp_str]["{} XMCD".format(elem)][
fields[0]][fields[1]]
if fldidx == 0:
norms[elem] = zval
elif fldidx == 1:
xmcd_diffs[elem] = zval
else:
xmcd_diffs[elem] -= zval
z.append(zval)
else:
battery_table['working_ion']))):
# load crystal object from cif
charge_crystal = Structure.from_str(cif_data[id_charge].value, 'cif')
discharge_crystal = Structure.from_str(cif_data[id_discharge].value,
'cif')
# specific features
finder = SpacegroupAnalyzer(charge_crystal)
space_group_feat = np.array([finder.get_space_group_number()])
crystal_system_feat = create_feature_from_crystal_system(
finder.get_crystal_system())
ion_feat = create_feature_from_wokring_ion(ion)
dischr_comp = Composition(discharge_crystal.formula)
ion_concentrate = np.array(
[dischr_comp.get_atomic_fraction(Element(ion))])
# calculate features from element property
charge_formula = charge_crystal.formula
discharge_formula = discharge_crystal.formula
feature_from_chr_formula = create_feature_from_formula(
charge_formula, element_data)
feature_from_dischr_formula = create_feature_from_formula(
discharge_formula, element_data)
feature_from_ion = create_feature_from_formula(ion, element_data)
# if charge_formula is a single element
if feature_from_chr_formula.shape[0] == 44:
feature_from_chr_formula = np.concatenate(
[feature_from_chr_formula,
np.zeros(44)])
