def graphRMSEperATOM(dir, label, color='black'):
user = os.environ['USER']
file = 'RMSEperATOM.dat'
data1 = gt.getfltsfromfile('/home/' + user + dir + file, ' ', [0])
data2 = 23.0609 * gt.getfltsfromfile('/home/' + user + dir + file, ' ', [1])
plt.scatter(data1, data2, color=color, label=label,linewidth=2)
plt.plot(data1, data2, color=color,linewidth=2)
def graphRMSEperATOM(dir, label, color='black'):
user = os.environ['USER']
file = 'RMSEperATOM.dat'
data1 = gt.getfltsfromfile('/home/' + user + dir + file, ' ', [0])
data2 = 23.0609 * gt.getfltsfromfile('/home/' + user + dir + file, ' ',
[1])
plt.scatter(data1, data2, color=color, label=label, linewidth=2)
plt.plot(data1, data2, color=color, linewidth=2)
def histograph(ax, dir, file, bins, norm, label, color='black',alpha=1.0):
user = os.environ['USER']
data = gt.getfltsfromfile('/home/' + user + dir + file,' ', [0])
ax.set_title("Data: " + file)
ax.set_ylabel('Normalized distant count')
ax.set_xlabel('Distance ($\AA$)')
ax.hist(data, bins, color=color,normed=norm, label=label,linewidth=2,alpha=alpha)
def histograph(ax, dir, file, bins, norm, label, color='black', alpha=1.0):
user = os.environ['USER']
data = gt.getfltsfromfile('/home/' + user + dir + file, ' ', [0])
ax.set_title("Data: " + file)
ax.set_ylabel('Normalized distant count')
ax.set_xlabel('Distance ($\AA$)')
ax.hist(data,
bins,
color=color,
normed=norm,
label=label,
linewidth=2,
alpha=alpha)
#file='bdpd_test.dat_graph'
#file2='bdpdPM6_test.dat_graph'
#file='ethenedimer_test.dat_graph'
#file2='ethenedimerPM6_test.dat_graph'
#file='formicaciddimer_test.dat_graph'
#file2='formicaciddimerPM6_test.dat_graph'
#file='waterdimer_test.dat_graph'
#file2='waterdimerPM6_test.dat_graph'
#file='ammoniadimer_test.dat_graph'
#file2='ammoniadimerPM6_test.dat_graph'
#file = 'atazanavir_AM1_CLN_test.dat_graph'
file = 'dipeptide-986_test.dat_graph'
#file1='c2h2disdata_train.dat_graph'
#file2='h2bondscanR_test.dat_graph'
data1 = gt.getfltsfromfile('/home/' + user + dir1 + file, ' ', [0])
data2 = gt.convert * gt.getfltsfromfile('/home/' + user + dir1 + file, ' ',
[1])
data3 = gt.convert * gt.getfltsfromfile('/home/' + user + dir1 + file, ' ',
[2])
#data4 = gt.convert * gt.getfltsfromfile('/home/' + user + dir1 + file2,' ', [1])
#data4 = gt.getfltsfromfile('/home/' + user + dir2 + file,' ', [1])
#data5 = gt.getfltsfromfile('/home/' + user + dir2 + file,' ', [2])
#data5 = gt.getfltsfromfile('/home/' + user + dir3 + file, [2])
#mean = np.mean(data3)
#data2 = data2 - np.mean(data2)
#data3 = data3 - np.mean(data3)
#data4 = data4 - np.mean(data4)
import matplotlib.pyplot as plt
import os
import matplotlib as mpl
import graphtools as gt
# -----------------------
cmap = mpl.cm.brg
# ------------
# AM1 vs Act
# ------------
user = os.environ['USER']
dir = '/home/jujuman/Python/PycharmProjects/HD-AtomNNP/'
file = 'temp.dat'
data1 = gt.getfltsfromfile(dir + file, ' ', [0])
data2 = gt.getfltsfromfile(dir + file, ' ', [1])
print('Datasize: ' + str(data1.shape[0]))
font = {'family': 'Bitstream Vera Sans', 'weight': 'normal', 'size': 14}
plt.rc('font', **font)
#print(data2)
plt.plot(data1, data2, color='black', label='ANI-c08e', linewidth=2)
plt.plot([0, data1.max()], [300.0, 300.0], color='red', linewidth=2)
#plt.scatter(data1[:,0], data2[:,1], color='black',linewidth=4)
plt.rc('font', **font)
s = 288
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',
#file='bdpd_test.dat_graph'
#file2='bdpdPM6_test.dat_graph'
#file='ethenedimer_test.dat_graph'
#file2='ethenedimerPM6_test.dat_graph'
#file='formicaciddimer_test.dat_graph'
#file2='formicaciddimerPM6_test.dat_graph'
#file='waterdimer_test.dat_graph'
#file2='waterdimerPM6_test.dat_graph'
#file='ammoniadimer_test.dat_graph'
#file2='ammoniadimerPM6_test.dat_graph'
#file = 'atazanavir_AM1_CLN_test.dat_graph'
file ='dipeptide-986_test.dat_graph'
#file1='c2h2disdata_train.dat_graph'
#file2='h2bondscanR_test.dat_graph'
data1 = gt.getfltsfromfile('/home/' + user + dir1 + file,' ', [0])
data2 = gt.convert * gt.getfltsfromfile('/home/' + user + dir1 + file,' ', [1])
data3 = gt.convert * gt.getfltsfromfile('/home/' + user + dir1 + file,' ', [2])
#data4 = gt.convert * gt.getfltsfromfile('/home/' + user + dir1 + file2,' ', [1])
#data4 = gt.getfltsfromfile('/home/' + user + dir2 + file,' ', [1])
#data5 = gt.getfltsfromfile('/home/' + user + dir2 + file,' ', [2])
#data5 = gt.getfltsfromfile('/home/' + user + dir3 + file, [2])
#mean = np.mean(data3)
#data2 = data2 - np.mean(data2)
#data3 = data3 - np.mean(data3)
#data4 = data4 - np.mean(data4)
rmse1 = gt.calculaterootmeansqrerror(data2,data3)
# ------------5412.mordor
# AM1 vs Act
# ------------
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)
# ------------5412.mordor
# AM1 vs Act
# ------------
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
