def graphEdiffDelta2D(ax, data1, data2, Na):
#data1 = gt.convert * data1
#data2 = gt.convert * data2
x, y, z, d = gt.calculateelementdiff2D(data1)
x2, y2, z2, d2 = gt.calculateelementdiff2D(data2)
RMSE = gt.calculaterootmeansqrerror(d, d2) / float(Na)
print('Number of atoms: ' + str(Na))
print('RMSE: ' + str(RMSE) + ' kcal/mol/atom')
print('RMSE: ' + str(float(Na) * RMSE) + ' kcal/mol')
z = np.abs(z - z2)
C = data1.shape[0]
mat = np.ndarray(shape=(C, C), dtype=float)
for i in x:
for j in y:
I = int(i)
J = int(j)
mat[J, I] = z[J + I * C]
#get discrete colormap
cmap = plt.get_cmap('RdBu', np.max(mat) - np.min(mat) + 1)
# Show mat
im = ax.matshow(mat, vmin=np.min(mat), vmax=np.max(mat))
cmap = plt.cm.jet
norm = plt.Normalize(mat.min(), mat.max())
rgba = cmap(norm(mat))
rgba[range(C), range(C), :3] = 1, 1, 1
ax.imshow(rgba, interpolation='nearest')
# Plot center line
#ax.plot([x.min()-0.5,x.max()+0.5],[y.min()-0.5,x.max()+0.5],color='black',linewidth=4,alpha=0.9)
# Set Limits
ax.set_xlim([-0.02 * x.max(), x.max() + 0.02 * x.max()])
ax.set_ylim([-0.02 * y.max(), y.max() + 0.02 * y.max()])
ax.xaxis.tick_bottom()
return im
def graphEdiffDelta2D(ax, data1, data2, Na):
#data1 = gt.convert * data1
#data2 = gt.convert * data2
x, y, z, d = gt.calculateelementdiff2D(data1)
x2, y2, z2, d2 = gt.calculateelementdiff2D(data2)
RMSE = gt.calculaterootmeansqrerror(d,d2) / float(Na)
print ('Number of atoms: ' + str(Na))
print ('RMSE: ' + str(RMSE) + ' kcal/mol/atom')
print ('RMSE: ' + str(float(Na)*RMSE) + ' kcal/mol')
z = np.abs(z - z2)
C = data1.shape[0]
mat = np.ndarray(shape=(C,C),dtype=float)
for i in x:
for j in y:
I = int(i)
J = int(j)
mat[J,I] = z[J+I*C]
#get discrete colormap
cmap = plt.get_cmap('RdBu', np.max(mat)-np.min(mat)+1)
# Show mat
im = ax.matshow(mat,vmin = np.min(mat), vmax = np.max(mat))
cmap = plt.cm.jet
norm = plt.Normalize(mat.min(), mat.max())
rgba = cmap(norm(mat))
rgba[range(C), range(C), :3] = 1, 1, 1
ax.imshow(rgba, interpolation='nearest')
# Plot center line
#ax.plot([x.min()-0.5,x.max()+0.5],[y.min()-0.5,x.max()+0.5],color='black',linewidth=4,alpha=0.9)
# Set Limits
ax.set_xlim([-0.02*x.max(),x.max()+0.02*x.max()])
ax.set_ylim([-0.02*y.max(),y.max()+0.02*y.max()])
ax.xaxis.tick_bottom()
return im
def graphEdiffDelta2D(ax, data1, data2, Na):
#data1 = gt.convert * data1
#data2 = gt.convert * data2
x, y, z, d = gt.calculateelementdiff2D(data1)
x2, y2, z2, d2 = gt.calculateelementdiff2D(data2)
RMSE = gt.calculaterootmeansqrerror(d, d2) / float(Na)
print('dataz1:', z)
print('dataz2:', z2)
z = np.abs(z - z2)
print('zdiff:', z)
# Set up a regular grid of interpolation points
xi, yi = np.linspace(x.min(), x.max(),
100), np.linspace(y.min(), y.max(), 100)
xi, yi = np.meshgrid(xi, yi)
# Interpolate
rbf = scipy.interpolate.Rbf(x, y, z, function='linear')
zi = rbf(xi, yi)
im = ax.imshow(zi,
vmin=z.min(),
vmax=z.max(),
origin='lower',
extent=[x.min(), x.max(),
y.min(), y.max()])
ax.set_title('Difference Plot (symmetric)\nRMSE: ' +
"{:.5f}".format(RMSE) + 'kcal/mol/atom Atoms: ' + str(Na),
fontsize=14)
# plt.xlabel('Structure')
# plt.ylabel('Structure')
ax.scatter(x, y, c=z, vmin=z.min(), vmax=z.max())
ax.set_xlim([-0.02 * x.max(), x.max() + 0.02 * x.max()])
ax.set_ylim([-0.02 * y.max(), y.max() + 0.02 * y.max()])
#ax.plot([x.min(),x.max()],[y.min(),x.max()],color='red',linewidth=4)
ax.grid(True)
return im
def graphEdiffDelta2D(ax, data1, data2, Na):
data1 = gt.convert * data1
data2 = gt.convert * data2
x, y, z, d = gt.calculateelementdiff2D(data1)
x2, y2, z2, d2 = gt.calculateelementdiff2D(data2)
RMSE = gt.calculaterootmeansqrerror(d, d2) / float(Na)
print("dataz1:", z)
print("dataz2:", z2)
z = np.abs(z - z2)
print("zdiff:", z)
# Set up a regular grid of interpolation points
xi, yi = np.linspace(x.min(), x.max(), 100), np.linspace(y.min(), y.max(), 100)
xi, yi = np.meshgrid(xi, yi)
# Interpolate
rbf = scipy.interpolate.Rbf(x, y, z, function="linear")
zi = rbf(xi, yi)
im = ax.imshow(zi, vmin=z.min(), vmax=z.max(), origin="lower", extent=[x.min(), x.max(), y.min(), y.max()])
ax.set_title(
"Difference Plot (symmetric)\nRMSE: " + "{:.5f}".format(RMSE) + "kcal/mol/atom Atoms: " + str(natm), fontsize=14
)
# plt.xlabel('Structure')
# plt.ylabel('Structure')
ax.scatter(x, y, c=z, vmin=z.min(), vmax=z.max())
ax.set_xlim([-0.02 * x.max(), x.max() + 0.02 * x.max()])
ax.set_ylim([-0.02 * y.max(), y.max() + 0.02 * y.max()])
# ax.plot([x.min(),x.max()],[y.min(),x.max()],color='red',linewidth=4)
ax.grid(True)
return im
def getmaxmin(data):
x, y, z, d = gt.calculateelementdiff2D(data)
z = gt.convert * z
return z.max(), z.min()
