user = os.environ['USER']
dir1 = '/Research/trainingcases/wB97X-631gd-train-comet/train_07_a2.9A_r5.2A/'
file = 'pp_02_test.dat_graph'
#file = 'polypep_test.dat_graph'
#file = 'aminoacid_00-12_test.dat_graph'
#file = 'benzamide_conformers-0_test.dat_graph'
#file = 'pentadecane_test.dat_graph'
#file = 'retinolconformer_test.dat_graph'
#data1 = gt.getfltsfromfile('/home/' + user + dir1 + file, ' ', [0])
data0 = gt.getfltsfromfile('/home/' + user + dir1 + file, ' ', [1])
data1 = gt.getfltsfromfile('/home/' + user + dir1 + file, ' ', [2])
data0 = gt.calculateelementdiff(data0)
data1 = gt.calculateelementdiff(data1)
rmse1 = 27.2113825435 * gt.calculaterootmeansqrerror(data0[:,1],data1[:,1]) / 24.0
print('Datasize: ' + str(data1.shape[0]))
font = {'family' : 'Bitstream Vera Sans',
'weight' : 'normal',
'size' : 8}
plt.rc('font', **font)
data = data0
plt.plot(data[:,0], data[:,1], color='black', label='wB97X/6-31G*',linewidth=2)
plt.scatter(data[:,0], data[:,1], color='black',linewidth=4)
plt.plot(data1, data2, color=cmap((i+1)/float(N)), label=str(i),linewidth=1)
plt.scatter(data1, data2, color=cmap((i+1)/float(N)), label=str(i),linewidth=2)
#plt.scatter(data2, data3, color=cmap((i+1)/float(N)), label=str(i),linewidth=1)
'''
dir = '/Research/ANN-Test-Data/GDB-11-W98XD-6-31gd/train_05/'
dir2 = '/Research/ANN-Test-Data/GDB-11-W98XD-6-31gd/train_06/'
#file = 'RMSEperATOM.dat'
file = 'gdb11_s05-99_test.dat_graph'
data1 = gt.getfltsfromfile('/home/' + user + dir + file, [0])
data2 = gt.getfltsfromfile('/home/' + user + dir + file, [1])
data3 = gt.getfltsfromfile('/home/' + user + dir + file, [2])
data4 = gt.getfltsfromfile('/home/' + user + dir2 + file, [2])
data2 = gt.calculateelementdiff(data2)
data3 = gt.calculateelementdiff(data3)
data4 = gt.calculateelementdiff(data4)
rmse5 = gt.calculaterootmeansqrerror(data2[:,1],data3[:,1]) / 63.0
rmse6 = gt.calculaterootmeansqrerror(data2[:,1],data4[:,1]) / 63.0
print('Datasize: ' + str(data1.shape[0]))
font = {'family' : 'Bitstream Vera Sans',
'weight' : 'normal',
'size' : 14}
plt.rc('font', **font)
#print(data2)
user = os.environ['USER']
dir1 = '/Research/trainingcases/wB97X-631gd-train-comet/train_07_a2.9A_r5.2A/'
file = 'pp_02_test.dat_graph'
#file = 'polypep_test.dat_graph'
#file = 'aminoacid_00-12_test.dat_graph'
#file = 'benzamide_conformers-0_test.dat_graph'
#file = 'pentadecane_test.dat_graph'
#file = 'retinolconformer_test.dat_graph'
#data1 = gt.getfltsfromfile('/home/' + user + dir1 + file, ' ', [0])
data0 = gt.getfltsfromfile('/home/' + user + dir1 + file, ' ', [1])
data1 = gt.getfltsfromfile('/home/' + user + dir1 + file, ' ', [2])
data0 = gt.calculateelementdiff(data0)
data1 = gt.calculateelementdiff(data1)
rmse1 = 27.2113825435 * gt.calculaterootmeansqrerror(data0[:, 1],
data1[:, 1]) / 24.0
print('Datasize: ' + str(data1.shape[0]))
font = {'family': 'Bitstream Vera Sans', 'weight': 'normal', 'size': 8}
plt.rc('font', **font)
data = data0
plt.plot(data[:, 0],
data[:, 1],
color='black',
