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