def set_param(self,
type_name,
types,
positions,
orientations=None,
charges=None,
diameters=None):
R""" Set constituent particle types and coordinates for a rigid body.
Args:
type_name (str): The type of the central particle
types (list): List of types of constituent particles
positions (list): List of relative positions of constituent particles
orientations (list): List of orientations of constituent particles (**optional**)
charge (list): List of charges of constituent particles (**optional**)
diameters (list): List of diameters of constituent particles (**optional**)
.. caution::
The constituent particle type must be exist.
If it does not exist, it can be created on the fly using
``system.particles.types.add('A_const')`` (see :py:mod:`hoomd.data`).
Example::
rigid = constrain.rigd()
rigid.set_param('A', types = ['A_const', 'A_const'], positions = [(0,0,1),(0,0,-1)])
rigid.set_param('B', types = ['B_const', 'B_const'], positions = [(0,0,.5),(0,0,-.5)])
"""
# get a list of types from the particle data
ntypes = hoomd.context.current.system_definition.getParticleData(
).getNTypes()
type_list = []
for i in range(0, ntypes):
type_list.append(hoomd.context.current.system_definition.
getParticleData().getNameByType(i))
if type_name not in type_list:
hoomd.context.msg.error('Type '
'{}'
' not found.\n'.format(type_name))
raise RuntimeError(
'Error setting up parameters for constrain.rigid()')
type_id = type_list.index(type_name)
if not isinstance(types, list):
hoomd.context.msg.error('Expecting list of particle types.\n')
raise RuntimeError(
'Error setting up parameters for constrain.rigid()')
type_vec = _hoomd.std_vector_uint()
for t in types:
if t not in type_list:
hoomd.context.msg.error('Type ' '{}' ' not found.\n'.format(t))
raise RuntimeError(
'Error setting up parameters for constrain.rigid()')
constituent_type_id = type_list.index(t)
type_vec.append(constituent_type_id)
pos_vec = _hoomd.std_vector_scalar3()
positions_list = list(positions)
for p in positions_list:
p = tuple(p)
if len(p) != 3:
hoomd.context.msg.error(
'Particle position is not a coordinate triple.\n')
raise RuntimeError(
'Error setting up parameters for constrain.rigid()')
pos_vec.append(_hoomd.make_scalar3(p[0], p[1], p[2]))
orientation_vec = _hoomd.std_vector_scalar4()
if orientations is not None:
orientations_list = list(orientations)
for o in orientations_list:
o = tuple(o)
if len(o) != 4:
hoomd.context.msg.error(
'Particle orientation is not a 4-tuple.\n')
raise RuntimeError(
'Error setting up parameters for constrain.rigid()')
orientation_vec.append(
_hoomd.make_scalar4(o[0], o[1], o[2], o[3]))
else:
for p in positions:
orientation_vec.append(_hoomd.make_scalar4(1, 0, 0, 0))
charge_vec = _hoomd.std_vector_scalar()
if charges is not None:
charges_list = list(charges)
for c in charges_list:
charge_vec.append(float(c))
else:
for p in positions:
charge_vec.append(0.0)
diameter_vec = _hoomd.std_vector_scalar()
if diameters is not None:
diameters_list = list(diameters)
for d in diameters_list:
diameter_vec.append(float(d))
else:
for p in positions:
diameter_vec.append(1.0)
# set parameters in C++ force
self.cpp_force.setParam(type_id, type_vec, pos_vec, orientation_vec,
charge_vec, diameter_vec)
def set_param(self,type_name, types, positions, orientations=None, charges=None, diameters=None):
R""" Set constituent particle types and coordinates for a rigid body.
Args:
type_name (str): The type of the central particle
types (list): List of types of constituent particles
positions (list): List of relative positions of constituent particles
orientations (list): List of orientations of constituent particles (**optional**)
charge (list): List of charges of constituent particles (**optional**)
diameters (list): List of diameters of constituent particles (**optional**)
.. caution::
The constituent particle type must be exist.
If it does not exist, it can be created on the fly using
``system.particles.types.add('A_const')`` (see :py:mod:`hoomd.data`).
Example::
rigid = constrain.rigd()
rigid.set_param('A', types = ['A_const', 'A_const'], positions = [(0,0,1),(0,0,-1)])
rigid.set_param('B', types = ['B_const', 'B_const'], positions = [(0,0,.5),(0,0,-.5)])
"""
# get a list of types from the particle data
ntypes = hoomd.context.current.system_definition.getParticleData().getNTypes();
type_list = [];
for i in range(0,ntypes):
type_list.append(hoomd.context.current.system_definition.getParticleData().getNameByType(i));
if type_name not in type_list:
hoomd.context.msg.error('Type ''{}'' not found.\n'.format(type_name))
raise RuntimeError('Error setting up parameters for constrain.rigid()')
type_id = type_list.index(type_name)
if not isinstance(types, list):
hoomd.context.msg.error('Expecting list of particle types.\n')
raise RuntimeError('Error setting up parameters for constrain.rigid()')
type_vec = _hoomd.std_vector_uint()
for t in types:
if t not in type_list:
hoomd.context.msg.error('Type ''{}'' not found.\n'.format(t))
raise RuntimeError('Error setting up parameters for constrain.rigid()')
constituent_type_id = type_list.index(t)
type_vec.append(constituent_type_id)
pos_vec = _hoomd.std_vector_scalar3()
positions_list = list(positions)
for p in positions_list:
p = tuple(p)
if len(p) != 3:
hoomd.context.msg.error('Particle position is not a coordinate triple.\n')
raise RuntimeError('Error setting up parameters for constrain.rigid()')
pos_vec.append(_hoomd.make_scalar3(p[0],p[1],p[2]))
orientation_vec = _hoomd.std_vector_scalar4()
if orientations is not None:
orientations_list = list(orientations)
for o in orientations_list:
o = tuple(o)
if len(o) != 4:
hoomd.context.msg.error('Particle orientation is not a 4-tuple.\n')
raise RuntimeError('Error setting up parameters for constrain.rigid()')
orientation_vec.append(_hoomd.make_scalar4(o[0], o[1], o[2], o[3]))
else:
for p in positions:
orientation_vec.append(_hoomd.make_scalar4(1,0,0,0))
charge_vec = _hoomd.std_vector_scalar()
if charges is not None:
charges_list = list(charges)
for c in charges_list:
charge_vec.append(float(c))
else:
for p in positions:
charge_vec.append(0.0)
diameter_vec = _hoomd.std_vector_scalar()
if diameters is not None:
diameters_list = list(diameters)
for d in diameters_list:
diameter_vec.append(float(d))
else:
for p in positions:
diameter_vec.append(1.0)
# set parameters in C++ force
self.cpp_force.setParam(type_id, type_vec, pos_vec, orientation_vec, charge_vec, diameter_vec)