# -----------------------------------------------------------------------------------
# crosslinks = box.bonded_crosslinks(num_links,
# mass,
# cl_kval,
# cl_cutoff,
# cl_epsilon,
# cl_sigma,
# forbidden=['a', 'c'],
# selflinking=5)
t1 = time.time()
print(f"Crosslinking and entangling concluded. Time taken: {t1 - t0}")
for i in box.walk_data():
print(i)
for i in box.crosslink_data():
print(i)
# for i in box.crosslinks_loc:
# print(i)
# SIMULATION --------------------------------------------------------------------------------|
print(box.walkinfo)
print(box.uclinfo)
print(box.bclinfo)
timestep = 0.01
t0 = time.time()
box.simulation.structure("test_structure.in")
t0 = time.time()
crosslinks = box.bonded_crosslinks(num_links,
mass,
cl_kval,
cl_cutoff,
cl_epsilon,
cl_sigma,
forbidden=[2],
selflinking=5)
timestep = 0.01
t0 = time.time()
box.simulation.structure("test_structure.in")
t1 = time.time()
print(f"Structure file created.Time taken: {t1 - t0}")
box.simulation.settings("test_lattice.in", comms=1.9)
# box.check.distance_check()
# test_bead
bead = box.walk_data(1)[5]
coord = [bead[0], bead[1]]
paths = box.percolation.blaze(coord)
for i in paths:
print(i)
print(" ")
# box.simulation.view("test_structure.in")
box.unbonded_crosslinks(50,
mass,
cl_kval,
cl_cutoff,
cl_epsilon,
cl_sigma,
allowed=None,
style='fene',
prob=0.8,
ibonds=2)
t1 = time.time()
print(f"Crosslinking and entangling concluded. Time taken: {t1 - t0}")
for bead in box.walk_data():
print(bead)
for bead in box.crosslink_data():
print(bead)
print(box.walkinfo)
print(box.uclinfo)
print(box.bclinfo)
# SIMULATION --------------------------------------------------------------------------------|
timestep = 0.01
t0 = time.time()
box.simulation.structure("test_structure.in")
t1 = time.time()
print(f"Structure file created.Time taken: {t1 - t0}")