def read_xml(filename, time_step=None, wrap_coordinates=False):
util.print_status_line()
# initialize GPU/CPU execution configuration and MPI early
my_exec_conf = _create_exec_conf()
# check if initialization has already occured
if is_initialized():
globals.msg.error("Cannot initialize more than once\n")
raise RuntimeError("Error creating random polymers")
# read in the data
initializer = hoomd.HOOMDInitializer(my_exec_conf, filename,
wrap_coordinates)
snapshot = initializer.getSnapshot()
my_domain_decomposition = _create_domain_decomposition(snapshot.global_box)
if my_domain_decomposition is not None:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf, my_domain_decomposition)
else:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf)
# initialize the system
if time_step is None:
globals.system = hoomd.System(globals.system_definition,
initializer.getTimeStep())
else:
globals.system = hoomd.System(globals.system_definition, time_step)
_perform_common_init_tasks()
return data.system_data(globals.system_definition)
def read_bin(filename, time_step=None):
util.print_status_line()
globals.msg.warning(
"init.read_bin is deprecated and will be removed in the next release")
# initialize GPU/CPU execution configuration and MPI early
my_exec_conf = _create_exec_conf()
# check if initialization has already occurred
if is_initialized():
globals.msg.error("Cannot initialize more than once\n")
raise RuntimeError('Error initializing')
# read in the data
initializer = hoomd.HOOMDBinaryInitializer(my_exec_conf, filename)
snapshot = initializer.getSnapshot()
my_domain_decomposition = _create_domain_decomposition(snapshot.global_box)
if my_domain_decomposition is not None:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf, my_domain_decomposition)
else:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf)
# initialize the system
if time_step is None:
globals.system = hoomd.System(globals.system_definition,
initializer.getTimeStep())
else:
globals.system = hoomd.System(globals.system_definition, time_step)
_perform_common_init_tasks()
return data.system_data(globals.system_definition)
def read_snapshot(snapshot):
util.print_status_line()
# initialize GPU/CPU execution configuration and MPI early
my_exec_conf = _create_exec_conf()
# check if initialization has already occured
if is_initialized():
globals.msg.error("Cannot initialize more than once\n")
raise RuntimeError("Error creating random polymers")
my_domain_decomposition = _create_domain_decomposition(snapshot.global_box)
if my_domain_decomposition is not None:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf, my_domain_decomposition)
else:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf)
# initialize the system
globals.system = hoomd.System(globals.system_definition, 0)
_perform_common_init_tasks()
return data.system_data(globals.system_definition)
def read_snapshot(snapshot):
util.print_status_line()
# initialize GPU/CPU execution configuration and MPI early
my_exec_conf = _create_exec_conf_deprecated()
# check if initialization has already occured
if is_initialized():
globals.msg.error("Cannot initialize more than once\n")
raise RuntimeError("Error initializing")
# broadcast snapshot metadata so that all ranks have _global_box (the user may have set box only on rank 0)
snapshot._broadcast(my_exec_conf)
my_domain_decomposition = _create_domain_decomposition(
snapshot._global_box)
if my_domain_decomposition is not None:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf, my_domain_decomposition)
else:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf)
# initialize the system
globals.system = hoomd.System(globals.system_definition, 0)
_perform_common_init_tasks()
return hoomd_script.data.system_data(globals.system_definition)
def create_empty(N,
box,
n_particle_types=1,
n_bond_types=0,
n_angle_types=0,
n_dihedral_types=0,
n_improper_types=0):
util.print_status_line()
# check if initialization has already occurred
if is_initialized():
globals.msg.error("Cannot initialize more than once\n")
raise RuntimeError('Error initializing')
my_exec_conf = _create_exec_conf()
# create the empty system
boxdim = hoomd.BoxDim(float(box[0]), float(box[1]), float(box[2]))
my_domain_decomposition = _create_domain_decomposition(boxdim)
if my_domain_decomposition is not None:
globals.system_definition = hoomd.SystemDefinition(
N, boxdim, n_particle_types, n_bond_types, n_angle_types,
n_dihedral_types, n_improper_types, my_exec_conf,
my_domain_decomposition)
else:
globals.system_definition = hoomd.SystemDefinition(
N, boxdim, n_particle_types, n_bond_types, n_angle_types,
n_dihedral_types, n_improper_types, my_exec_conf)
# initialize the system
globals.system = hoomd.System(globals.system_definition, 0)
_perform_common_init_tasks()
return data.system_data(globals.system_definition)
def create_empty(N,
box,
particle_types=['A'],
bond_types=[],
angle_types=[],
dihedral_types=[],
improper_types=[]):
util.print_status_line()
# check if initialization has already occurred
if is_initialized():
globals.msg.error("Cannot initialize more than once\n")
raise RuntimeError('Error initializing')
globals.msg.warning(
"init.create_empty() is deprecated. Use data.make_snapshot and init.read_snapshot instead\n"
)
my_exec_conf = _create_exec_conf_deprecated()
# create the empty system
if not isinstance(box, hoomd_script.data.boxdim):
globals.msg.error('box must be a data.boxdim object')
raise TypeError('box must be a data.boxdim object')
boxdim = box._getBoxDim()
my_domain_decomposition = _create_domain_decomposition(boxdim)
if my_domain_decomposition is not None:
globals.system_definition = hoomd.SystemDefinition(
N, boxdim, len(particle_types), len(bond_types), len(angle_types),
len(dihedral_types), len(improper_types), my_exec_conf,
my_domain_decomposition)
else:
globals.system_definition = hoomd.SystemDefinition(
N, boxdim, len(particle_types), len(bond_types), len(angle_types),
len(dihedral_types), len(improper_types), my_exec_conf)
globals.system_definition.setNDimensions(box.dimensions)
# transfer names to C++
for i, name in enumerate(particle_types):
globals.system_definition.getParticleData().setTypeName(i, name)
for i, name in enumerate(bond_types):
globals.system_definition.getBondData().setTypeName(i, name)
for i, name in enumerate(angle_types):
globals.system_definition.getAngleData().setTypeName(i, name)
for i, name in enumerate(dihedral_types):
globals.system_definition.getDihedralData().setTypeName(i, name)
for i, name in enumerate(improper_types):
globals.system_definition.getImproperData().setTypeName(i, name)
# initialize the system
globals.system = hoomd.System(globals.system_definition, 0)
_perform_common_init_tasks()
return hoomd_script.data.system_data(globals.system_definition)
def create_random(N, phi_p, name="A", min_dist=0.7):
util.print_status_line()
# initialize GPU/CPU execution configuration and MPI early
my_exec_conf = _create_exec_conf()
# check if initialization has already occured
if is_initialized():
globals.msg.error("Cannot initialize more than once\n")
raise RuntimeError("Error initializing")
# abuse the polymer generator to generate single particles
# calculat the box size
L = math.pow(math.pi / 6.0 * N / phi_p, 1.0 / 3.0)
box = hoomd.BoxDim(L)
# create the generator
generator = hoomd.RandomGenerator(my_exec_conf, box, 12345)
# build type list
type_vector = hoomd.std_vector_string()
type_vector.append(name)
# empty bond lists for single particles
bond_ab = hoomd.std_vector_uint()
bond_type = hoomd.std_vector_string()
# create the generator
generator.addGenerator(
int(N),
hoomd.PolymerParticleGenerator(my_exec_conf, 1.0, type_vector, bond_ab,
bond_ab, bond_type, 100))
# set the separation radius
generator.setSeparationRadius(name, min_dist / 2.0)
# generate the particles
generator.generate()
# initialize snapshot
snapshot = generator.getSnapshot()
my_domain_decomposition = _create_domain_decomposition(snapshot.global_box)
if my_domain_decomposition is not None:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf, my_domain_decomposition)
else:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf)
# initialize the system
globals.system = hoomd.System(globals.system_definition, 0)
_perform_common_init_tasks()
return data.system_data(globals.system_definition)
def create_random_polymers(box, polymers, separation, seed=1):
util.print_status_line()
# initialize GPU/CPU execution configuration and MPI early
my_exec_conf = _create_exec_conf()
# check if initialization has already occured
if is_initialized():
globals.msg.error("Cannot initialize more than once\n")
raise RuntimeError("Error creating random polymers")
if type(polymers) != type([]) or len(polymers) == 0:
globals.msg.error(
"Polymers specified incorrectly. See the hoomd_script documentation\n"
)
raise RuntimeError("Error creating random polymers")
if type(separation) != type(dict()) or len(separation) == 0:
globals.msg.error(
"Polymers specified incorrectly. See the hoomd_script documentation\n"
)
raise RuntimeError("Error creating random polymers")
if not isinstance(box, data.boxdim):
globals.msg.error('Box must be a data.boxdim object\n')
raise TypeError('box must be a data.boxdim object')
# create the generator
generator = hoomd.RandomGenerator(my_exec_conf, box._getBoxDim(), seed,
box.dimensions)
# make a list of types used for an eventual check vs the types in separation for completeness
types_used = []
# track the minimum bond length
min_bond_len = None
# build the polymer generators
for poly in polymers:
type_list = []
# check that all fields are specified
if not 'bond_len' in poly:
globals.msg.error('Polymer specification missing bond_len\n')
raise RuntimeError("Error creating random polymers")
if min_bond_len is None:
min_bond_len = poly['bond_len']
else:
min_bond_len = min(min_bond_len, poly['bond_len'])
if not 'type' in poly:
globals.msg.error('Polymer specification missing type\n')
raise RuntimeError("Error creating random polymers")
if not 'count' in poly:
globals.msg.error('Polymer specification missing count\n')
raise RuntimeError("Error creating random polymers")
if not 'bond' in poly:
globals.msg.error('Polymer specification missing bond\n')
raise RuntimeError("Error creating random polymers")
# build type list
type_vector = hoomd.std_vector_string()
for t in poly['type']:
type_vector.append(t)
if not t in types_used:
types_used.append(t)
# build bond list
bond_a = hoomd.std_vector_uint()
bond_b = hoomd.std_vector_uint()
bond_name = hoomd.std_vector_string()
# if the bond setting is 'linear' create a default set of bonds
if poly['bond'] == 'linear':
for i in range(0, len(poly['type']) - 1):
bond_a.push_back(i)
bond_b.push_back(i + 1)
bond_name.append('polymer')
#if it is a list, parse the user custom bonds
elif type(poly['bond']) == type([]):
for t in poly['bond']:
# a 2-tuple gets the default 'polymer' name for the bond
if len(t) == 2:
a, b = t
name = 'polymer'
# and a 3-tuple specifies the name directly
elif len(t) == 3:
a, b, name = t
else:
globals.msg.error(
'Custom bond ' + str(t) +
' must have either two or three elements\n')
raise RuntimeError("Error creating random polymers")
bond_a.push_back(a)
bond_b.push_back(b)
bond_name.append(name)
else:
globals.msg.error('Unexpected argument value for polymer bond\n')
raise RuntimeError("Error creating random polymers")
# create the generator
generator.addGenerator(
int(poly['count']),
hoomd.PolymerParticleGenerator(my_exec_conf, poly['bond_len'],
type_vector, bond_a, bond_b,
bond_name, 100, box.dimensions))
# check that all used types are in the separation list
for t in types_used:
if not t in separation:
globals.msg.error("No separation radius specified for type " +
str(t) + "\n")
raise RuntimeError("Error creating random polymers")
# set the separation radii, checking that it is within the minimum bond length
for t, r in separation.items():
generator.setSeparationRadius(t, r)
if 2 * r >= min_bond_len:
globals.msg.error("Separation radius " + str(r) +
" is too big for the minimum bond length of " +
str(min_bond_len) + " specified\n")
raise RuntimeError("Error creating random polymers")
# generate the particles
generator.generate()
# copy over data to snapshot
snapshot = generator.getSnapshot()
my_domain_decomposition = _create_domain_decomposition(snapshot.global_box)
if my_domain_decomposition is not None:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf, my_domain_decomposition)
else:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf)
# initialize the system
globals.system = hoomd.System(globals.system_definition, 0)
_perform_common_init_tasks()
return data.system_data(globals.system_definition)
def create_random(N,
phi_p=None,
name="A",
min_dist=0.7,
box=None,
seed=1,
dimensions=3):
util.print_status_line()
# initialize GPU/CPU execution configuration and MPI early
my_exec_conf = _create_exec_conf_deprecated()
# check if initialization has already occured
if is_initialized():
globals.msg.error("Cannot initialize more than once\n")
raise RuntimeError("Error initializing")
# check that dimensions are appropriate
if dimensions not in (2, 3):
raise ValueError('dimensions must be 2 or 3')
# abuse the polymer generator to generate single particles
if phi_p is not None:
# calculate the box size
L = math.pow(math.pi / (2.0 * dimensions) * N / phi_p,
1.0 / dimensions)
box = hoomd_script.data.boxdim(L=L, dimensions=dimensions)
if box is None:
raise RuntimeError('box or phi_p must be specified')
if not isinstance(box, hoomd_script.data.boxdim):
globals.msg.error('box must be a data.boxdim object')
raise TypeError('box must be a data.boxdim object')
# create the generator
generator = hoomd.RandomGenerator(my_exec_conf, box._getBoxDim(), seed,
box.dimensions)
# build type list
type_vector = hoomd.std_vector_string()
type_vector.append(name)
# empty bond lists for single particles
bond_ab = hoomd.std_vector_uint()
bond_type = hoomd.std_vector_string()
# create the generator
generator.addGenerator(
int(N),
hoomd.PolymerParticleGenerator(my_exec_conf, 1.0, type_vector, bond_ab,
bond_ab, bond_type, 100,
box.dimensions))
# set the separation radius
generator.setSeparationRadius(name, min_dist / 2.0)
# generate the particles
generator.generate()
# initialize snapshot
snapshot = generator.getSnapshot()
my_domain_decomposition = _create_domain_decomposition(
snapshot._global_box)
if my_domain_decomposition is not None:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf, my_domain_decomposition)
else:
globals.system_definition = hoomd.SystemDefinition(
snapshot, my_exec_conf)
# initialize the system
globals.system = hoomd.System(globals.system_definition, 0)
_perform_common_init_tasks()
return hoomd_script.data.system_data(globals.system_definition)
