else:
element = element[:min]
for j, atom in enumerate(plotter.atoms):
if atom.symbol == element and j > small and j < big:
if equal is None or (equal is not None and j == equal):
atom_indices.append(j)
#print atom_indices
if orbital == 'A':
orbital_type = None
else:
orbital_type = orbital
biases = []
charges = []
for bs in range(int(bias_steps)):
try:
charge = plotter.charge(bs, 0, atom_indices, orbital_type)
bias = plotter.get_info('bias', bs, 0)
charges.append(charge)
biases.append(bias[0]-bias[1])
except IOError:
print ' no file for bias_step', bs
biases = np.array(biases)
charges = np.array(charges)
plot(biases, charges, flags[i])
dense_level=1
if dense_level>1:
from scipy import interpolate
tck = interpolate.splrep(biases, charges, s=0)
numb = len(biases)
newbiases = np.linspace(biases[0], biases[-1], numb * (dense_level))
newcharges = interpolate.splev(newbiases, tck, der=0)
