def __init__(self, order_parameters, lattice_vectors, interface_width, periodicity, name):
# initialize the base class
force._force.__init__(self, name);
self.cpp_force = None;
cpp_order_parameters = hoomd.std_vector_float()
for l in order_parameters:
cpp_order_parameters.append(l)
cpp_lattice_vectors = _external.std_vector_int3()
for l in lattice_vectors:
if len(l) != 3:
globals.msg.error("List of input lattice vectors not a list of triples.\n")
raise RuntimeError('Error creating external ordering potential.')
cpp_lattice_vectors.append(hoomd.make_int3(l[0], l[1], l[2]))
cpp_interface_width = float(interface_width)
cpp_periodicity = int(periodicity)
if not globals.exec_conf.isCUDAEnabled():
self.cpp_force = _external.OrderingExternal(globals.system_definition, cpp_order_parameters, cpp_lattice_vectors, cpp_interface_width, cpp_periodicity, self.name)
else:
self.cpp_force = _external.OrderingExternalGPU(globals.system_definition, cpp_order_parameters, cpp_lattice_vectors, cpp_interface_width, cpp_periodicity, self.name)
globals.system.addCompute(self.cpp_force, self.force_name)
self.enabled = True;
def update_bond_table(self, btype, func, rmin, rmax, coeff):
# allocate arrays to store V and F
Vtable = hoomd.std_vector_float();
Ftable = hoomd.std_vector_float();
# calculate dr
dr = (rmax - rmin) / float(self.width-1);
# evaluate each point of the function
for i in range(0, self.width):
r = rmin + dr * i;
(V,F) = func(r, rmin, rmax, **coeff);
# fill out the tables
Vtable.append(V);
Ftable.append(F);
# pass the tables on to the underlying cpp compute
self.cpp_force.setTable(btype, Vtable, Ftable, rmin, rmax);
def __init__(self, order_parameters, lattice_vectors, interface_width,
periodicity, name):
# initialize the base class
force._force.__init__(self, name)
self.cpp_force = None
cpp_order_parameters = hoomd.std_vector_float()
for l in order_parameters:
cpp_order_parameters.append(l)
cpp_lattice_vectors = _external.std_vector_int3()
for l in lattice_vectors:
if len(l) != 3:
globals.msg.error(
"List of input lattice vectors not a list of triples.\n")
raise RuntimeError(
'Error creating external ordering potential.')
cpp_lattice_vectors.append(hoomd.make_int3(l[0], l[1], l[2]))
cpp_interface_width = float(interface_width)
cpp_periodicity = int(periodicity)
if not globals.exec_conf.isCUDAEnabled():
self.cpp_force = _external.OrderingExternal(
globals.system_definition, cpp_order_parameters,
cpp_lattice_vectors, cpp_interface_width, cpp_periodicity,
self.name)
else:
self.cpp_force = _external.OrderingExternalGPU(
globals.system_definition, cpp_order_parameters,
cpp_lattice_vectors, cpp_interface_width, cpp_periodicity,
self.name)
globals.system.addCompute(self.cpp_force, self.force_name)
self.enabled = True
