# print -de, name
# make a plot
_, axarr = plt.subplots(1, 3)
p = np.corrcoef(e0, e1)[0, 1]
print "Energy: p =", p
axarr[0].scatter(e0, e1)
axarr[0].text(0, 0, 'p=%.4f' % p)
p = np.corrcoef(fce0, fce1)[0, 1]
print "Force: p =", p
axarr[1].scatter(fce0, fce1)
axarr[1].text(0, 0, 'p=%.4f' % p)
p = np.corrcoef(trq0, trq1)[0, 1]
print "Torque: p =", p
axarr[2].scatter(trq0, trq1)
axarr[2].text(0, 0, 'p=%.4f' % p)
plt.savefig('corr.png')
if __name__ == '__main__':
order = 3
calculator = EFT_calculator(order)
t0 = time()
cc = Classical_calculator()
#calculator.setup('grid_data.txt')
calculator.setup()
calculator.fill_grid(cc)
t1 = time()
print 'took %.1f s to fill the grid' % (t1 - t0)
test_random_set()
pdb = open("%s/eft.%s.pdb" % (folder, idx), "w")
pdb.write(coors)
pdb.close()
file_count += 1
if __name__ == '__main__':
if len(sys.argv) < 2:
print("\n Usage:#0 figname.png [datfilename.dat err_cutoff]\n")
sys.exit()
figname = sys.argv[1] # a output fig name
databaseName = sys.argv[2]
t0 = time()
cc = Classical_calculator()
if os.path.exists(databaseName):
print("loaded a old database")
calculator = EFT_calculator(databaseName)
else:
print("created a new mesh")
calculator = EFT_calculator()
if len(sys.argv) == 4:
error_cutoff = float(sys.argv[3])
print("set cutoff as %f" % (error_cutoff))
calculator.fill_grid(cc, databaseName, error_cutoff)
t1 = time()
print('took %.1f s to fill the grid' % (t1 - t0))
test_random_set()
#randomSample()
grids_conf()