Ejemplo n.º 1
0
R_max = 0.5 # nm
dt = 1.0 # ps
Qs = 2.*np.pi*np.linspace(0.0,1.5/R_water,10)

ts = np.linspace(1,10,3)

q = 1/0.3*np.pi*2.0
theta_1 = np.pi/12.
q1 = q*np.array([1,1,1])
phi = np.linspace(-np.pi,np.pi,10)
qs = [[q1,q1]]

test_ind= test.water_inds[0]
# print test_ind
frames = test.make_frame_inds(dt)
tic = time.clock()
cut_off = 0.5
step = 0.001
nbs = test_nearest_nbs(cut_off,1)
print len(nbs)
print nbs
# print nb_finder(cut_off,0,1)
toc = time.clock()
# 
# print nbs.shape
# print len(test.water_inds)
print("Test Process time: %.2f" %(toc-tic))

test.all_tthds.close()
test.nearest_tthds.close()
Ejemplo n.º 2
0
R_max = 0.5  # nm
dt = 1.0  # ps
Qs = 2. * np.pi * np.linspace(0.0, 1.5 / R_water, 10)

ts = np.linspace(1, 10, 3)

q = 1 / 0.3 * np.pi * 2.0
theta_1 = np.pi / 12.
q1 = q * np.array([1, 1, 1])
phi = np.linspace(-np.pi, np.pi, 10)
qs = [[q1, q1]]

test_ind = test.water_inds[0]
# print test_ind
frames = test.make_frame_inds(dt)
tic = time.clock()
cut_off = 0.5
step = 0.001
nbs = test_nearest_nbs(cut_off, 1)
print len(nbs)
print nbs
# print nb_finder(cut_off,0,1)
toc = time.clock()
#
# print nbs.shape
# print len(test.water_inds)
print("Test Process time: %.2f" % (toc - tic))

test.all_tthds.close()
test.nearest_tthds.close()