def plot_chem_shift_dist(title,residues, amino_acids):
three_lets = [aa.three_let for aa in amino_acids]
nuclei = ['CO', 'CA', 'CB', 'CG', 'CG1', 'CG2',
'CD', 'CD1', 'CD2', 'CE', 'CE1', 'CE2',
'CE3', 'CZ', 'CZ2', 'CZ3', 'CH2']
colors = ['b','g','r','c','c','c',
'm','m','m','y','y','y',
'y','gray','gray','gray','k']
means, stds = data_array(amino_acids, nuclei)
fig = pl.figure()
ax = Subplot(fig,111)
ax = pl.gca()
fig.add_subplot(ax)
x = means
# print nan_to_num(x)
y = ones(x.shape)
for i in range(0,x.shape[0]):
y[i]*=i
for j in range(0,x.shape[1]):
ax.errorbar(x.T[j], y.T[j], xerr=nan_to_num(stds.T[j]),
linestyle='None',marker='o', color=colors[j],
label=(nuclei[j]), linewidth=4, capsize=20)
for r in residues:
x = ones_like(means)*nan
name = r.name
shifts, atoms = r.get_carbons(previous=False)
for shift,atom in zip(shifts,atoms):
if atom in nuclei:
j = nuclei.index(atom)
# if name != "NAA":
# name = one2Three(r.name[0])
i = three_lets.index(name)
x[i][j] = shift
for j in range(0,x.shape[1]):
ax.plot(x.T[j],y.T[j], marker="x",linestyle="None", color=colors[j],markersize=15)
pl.yticks(arange(0,20), three_lets)
pl.ylim(-1,20)
pl.title('Verteilung chemischer Verschiebungen\n %s'%title)
pl.ylabel('Aminosaeure')
pl.xlabel('ppm')
pl.rcParams.update({'font.size': 22})
# Shink current axis by 20%
box = ax.get_position()
ax.set_position([box.x0, box.y0, box.width * 0.8, box.height])
# Put a legend to the right of the current axis
ax.legend(loc='center left', bbox_to_anchor=(1, 0.5))
pl.show()
