def __init__(self, group, nlist):
# initialize the base class
force._force.__init__(self)
# create the c++ mirror class
# PPPM itself doesn't really need a neighbor list, so subscribe call back as None
self.nlist = nlist
self.nlist.subscribe(lambda: None)
self.nlist.update_rcut()
if not hoomd.context.current.device.cpp_exec_conf.isCUDAEnabled():
self.cpp_force = _md.PPPMForceCompute(
hoomd.context.current.system_definition, self.nlist.cpp_nlist,
group.cpp_group)
else:
self.cpp_force = _md.PPPMForceComputeGPU(
hoomd.context.current.system_definition, self.nlist.cpp_nlist,
group.cpp_group)
hoomd.context.current.system.addCompute(self.cpp_force,
self.force_name)
# error check flag - must be set to true by set_params in order for the run() to commence
self.params_set = False
# initialize the short range part of electrostatics
self.ewald = pair.ewald(r_cut=False, nlist=self.nlist)
def __init__(self, group, nlist):
hoomd.util.print_status_line()
# initialize the base class
force._force.__init__(self)
# register the citation
c = hoomd.cite.article(
cite_key='dnlebard2012',
author=[
'D N LeBard', 'B G Levine', 'S A Barr', 'A Jusufi',
'S Sanders', 'M L Klein', 'A Z Panagiotopoulos'
],
title=
'Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units',
journal='Journal of Computational Physics',
volume=8,
number=8,
pages='2385-2397',
month='',
year='2012',
doi='10.1039/c1sm06787g',
feature='PPPM')
hoomd.cite._ensure_global_bib().add(c)
# create the c++ mirror class
# PPPM itself doesn't really need a neighbor list, so subscribe call back as None
self.nlist = nlist
self.nlist.subscribe(lambda: None)
self.nlist.update_rcut()
if not hoomd.context.exec_conf.isCUDAEnabled():
self.cpp_force = _md.PPPMForceCompute(
hoomd.context.current.system_definition, self.nlist.cpp_nlist,
group.cpp_group)
else:
self.cpp_force = _md.PPPMForceComputeGPU(
hoomd.context.current.system_definition, self.nlist.cpp_nlist,
group.cpp_group)
hoomd.context.current.system.addCompute(self.cpp_force,
self.force_name)
# error check flag - must be set to true by set_params in order for the run() to commence
self.params_set = False
# initialize the short range part of electrostatics
hoomd.util.quiet_status()
self.ewald = pair.ewald(r_cut=False, nlist=self.nlist)
hoomd.util.unquiet_status()