def __init__(self, r_buff=0.4, check_period=1, d_max=None, dist_check=True, name=None, deterministic=False):
nlist.__init__(self)
if name is None:
self.name = "cell_nlist_%d" % cell.cur_id
cell.cur_id += 1
else:
self.name = name
# create the C++ mirror class
if not hoomd.context.current.device.cpp_exec_conf.isCUDAEnabled():
self.cpp_cl = _hoomd.CellList(hoomd.context.current.system_definition)
hoomd.context.current.system.addCompute(self.cpp_cl , self.name + "_cl")
self.cpp_nlist = _md.NeighborListBinned(hoomd.context.current.system_definition, 0.0, r_buff, self.cpp_cl )
else:
self.cpp_cl = _hoomd.CellListGPU(hoomd.context.current.system_definition)
hoomd.context.current.system.addCompute(self.cpp_cl , self.name + "_cl")
self.cpp_nlist = _md.NeighborListGPUBinned(hoomd.context.current.system_definition, 0.0, r_buff, self.cpp_cl )
self.cpp_nlist.setEvery(check_period, dist_check)
hoomd.context.current.system.addCompute(self.cpp_nlist, self.name)
self.cpp_cl.setSortCellList(deterministic)
# register this neighbor list with the context
hoomd.context.current.neighbor_lists += [self]
# save the user defined parameters
self.set_params(r_buff, check_period, d_max, dist_check)
def _attach(self):
integrator = self._simulation.operations.integrator
if not isinstance(integrator, integrate.HPMCIntegrator):
raise RuntimeError("The integrator must be a HPMC integrator.")
cpp_cls_name = "UpdaterClusters"
cpp_cls_name += integrator.__class__.__name__
cpp_cls = getattr(_hpmc, cpp_cls_name)
use_gpu = (isinstance(self._simulation.device, hoomd.device.GPU)
and (cpp_cls_name + 'GPU') in _hpmc.__dict__)
if use_gpu:
cpp_cls_name += "GPU"
cpp_cls = getattr(_hpmc, cpp_cls_name)
if not integrator._attached:
raise RuntimeError("Integrator is not attached yet.")
if use_gpu:
sys_def = self._simulation.state._cpp_sys_def
self._cpp_cell = _hoomd.CellListGPU(sys_def)
self._cpp_obj = cpp_cls(self._simulation.state._cpp_sys_def,
integrator._cpp_obj, self._cpp_cell)
else:
self._cpp_obj = cpp_cls(self._simulation.state._cpp_sys_def,
integrator._cpp_obj)
super()._attach()
def __init__(self, r_buff=0.4, check_period=1, d_max=None, dist_check=True, cell_width=None, name=None, deterministic=False):
hoomd.util.print_status_line()
# register the citation
c = hoomd.cite.article(cite_key='howard2016',
author=['M P Howard', 'J A Anderson', 'A Nikoubashman', 'S C Glotzer', 'A Z Panagiotopoulos'],
title='Efficient neighbor list calculation for molecular simulation of colloidal systems using graphics processing units',
journal='Computer Physics Communications',
volume=203,
pages='45--52',
month='Mar',
year='2016',
doi='10.1016/j.cpc.2016.02.003',
feature='stenciled neighbor lists')
hoomd.cite._ensure_global_bib().add(c)
nlist.__init__(self)
if name is None:
self.name = "stencil_nlist_%d" % stencil.cur_id
stencil.cur_id += 1
else:
self.name = name
# create the C++ mirror class
if not hoomd.context.exec_conf.isCUDAEnabled():
self.cpp_cl = _hoomd.CellList(hoomd.context.current.system_definition)
hoomd.context.current.system.addCompute(self.cpp_cl , self.name + "_cl")
cls = _hoomd.CellListStencil(hoomd.context.current.system_definition, self.cpp_cl)
hoomd.context.current.system.addCompute(cls, self.name + "_cls")
self.cpp_nlist = _md.NeighborListStencil(hoomd.context.current.system_definition, 0.0, r_buff, self.cpp_cl, cls)
else:
self.cpp_cl = _hoomd.CellListGPU(hoomd.context.current.system_definition)
hoomd.context.current.system.addCompute(self.cpp_cl , self.name + "_cl")
cls = _hoomd.CellListStencil(hoomd.context.current.system_definition, self.cpp_cl)
hoomd.context.current.system.addCompute(cls, self.name + "_cls")
self.cpp_nlist = _md.NeighborListGPUStencil(hoomd.context.current.system_definition, 0.0, r_buff, self.cpp_cl, cls)
self.cpp_nlist.setEvery(check_period, dist_check)
hoomd.context.current.system.addCompute(self.cpp_nlist, self.name)
self.cpp_cl.setSortCellList(deterministic)
# register this neighbor list with the context
hoomd.context.current.neighbor_lists += [self]
# save the user defined parameters
hoomd.util.quiet_status()
self.set_params(r_buff, check_period, d_max, dist_check)
self.set_cell_width(cell_width)
hoomd.util.unquiet_status()
def __init__(self, group, T, seed=0, xi = 0.5, error = 0.001, function_form = None, max_strain = 0.5, nlist_type = "cell" ):
# Print the status of the initialization
hoomd.util.print_status_line();
# initialize base class
hoomd.md.integrate._integration_method.__init__(self);
# setup the variant inputs
T = hoomd.variant._setup_variant_input(T);
# create the compute thermo
compute._get_unique_thermo(group=group);
# Real space neighborlist cutoff based on error estimate for spectral sums
self.rcut = math.sqrt( - math.log( error ) ) / xi;
# If this line is changed, remember to change in C++ code as well!!
# initialize the reflected c++ class
if not hoomd.context.exec_conf.isCUDAEnabled():
hoomd.context.msg.error("Sorry, we have not written CPU code for PSE RPY simulation. \n");
raise RuntimeError('Error creating Stokes');
else:
# Create a neighborlist exclusively for real space interactions. Use cell lists by
# default, but also allow the user to specify
if ( nlist_type.upper() == "CELL" ):
cl_stokes = _hoomd.CellListGPU(hoomd.context.current.system_definition);
hoomd.context.current.system.addCompute(cl_stokes, "stokes_cl")
self.neighbor_list = _md.NeighborListGPUBinned(hoomd.context.current.system_definition, self.rcut, 0.4, cl_stokes);
elif ( nlist_type.upper() == "TREE" ):
self.neighbor_list = _md.NeighborListGPUTree(hoomd.context.current.system_definition, self.rcut, 0.4)
elif ( nlist_type.upper() == "STENCIL" ):
cl_stokes = _hoomd.CellListGPU(hoomd.context.current.system_definition)
hoomd.context.current.system.addCompute(cl_stokes, "stokes_cl")
cls_stokes = _hoomd.CellListStencil( hoomd.context.current.system_definition, cl_stokes )
hoomd.context.current.system.addCompute( cls_stokes, "stokes_cls")
self.neighbor_list = _md.NeighborListGPUStencil(hoomd.context.current.system_definition, self.rcut, 0.4, cl_stokes, cls_stokes)
else:
hoomd.context.msg.error("Invalid neighborlist method specified. Valid options are: cell, tree, stencil. \n");
raise RuntimeError('Error constructing neighborlist');
# Set neighborlist properties
self.neighbor_list.setEvery(1, True);
hoomd.context.current.system.addCompute(self.neighbor_list, "stokes_nlist")
self.neighbor_list.countExclusions();
# Call the stokes integrator
self.cpp_method = _PSEv1.Stokes(hoomd.context.current.system_definition, group.cpp_group, T.cpp_variant, seed, self.neighbor_list, xi, error);
self.cpp_method.validateGroup()
if function_form is not None:
self.cpp_method.setShear(function_form.cpp_function, max_strain)
else:
no_shear_function = shear_function.steady(dt = 0)
self.cpp_method.setShear(no_shear_function.cpp_function, max_strain)
self.cpp_method.setParams()
