def test_3():
'''Make this much more interactive'''
from chemlab.graphics.processviewer import ProcessViewer
boxsize = 30.0
nmol = 1000
sys = MonatomicSystem.random("Ar", nmol, boxsize)
v = ProcessViewer()
pr = v.add_renderer(SphereRenderer, sys.atoms)
v.add_renderer(CubeRenderer, boxsize)
for i in range(100):
# Let's try to make periodic boundary conditions
farray = forces.lennard_jones(sys.r_array, "Ar", periodic=boxsize)
# Just this time let's assume masses are 1
sys.r_array, sys.varray = integrators.euler(sys.r_array, sys.varray, farray/30.17, 0.01)
# Add more periodic conditions
rarray = sys.r_array
i_toopositive = rarray > boxsize * 0.5
rarray[i_toopositive] -= boxsize
i_toonegative = rarray < - boxsize * 0.5
rarray[i_toonegative] += boxsize
sys.r_array = rarray
pr.update(rarray)
v._p.join()
def test_1():
boxsize = 50.0
sys = MonatomicSystem.random("Ne",500, boxsize)
#x, y = pair_correlation(sys, 20)
#pl.plot(x, y)
for i in range(1000):
print "Step ", i
farray = forces.lennard_jones(sys.r_array, "Ne", periodic=boxsize)
# Just this time let's assume masses are 1
sys.r_array, sys.varray = integrators.euler(sys.r_array, sys.varray, farray/300.17, 0.011)
# Add more periodic conditions
rarray = sys.r_array
i_toopositive = rarray > boxsize * 0.5
rarray[i_toopositive] -= boxsize
i_toonegative = rarray < - boxsize * 0.5
rarray[i_toonegative] += boxsize
sys.r_array = rarray