def __init__(self, group):
util.print_status_line();
# Error out in MPI simulations
if (hoomd.is_MPI_available()):
if globals.system_definition.getParticleData().getDomainDecomposition():
globals.msg.error("charge.pppm is not supported in multi-processor simulations.\n\n")
raise RuntimeError("Error initializing PPPM.")
# initialize the base class
force._force.__init__(self);
# create the c++ mirror class
# update the neighbor list
neighbor_list = pair._update_global_nlist(0.0)
neighbor_list.subscribe(lambda: self.log*0.0)
if not globals.exec_conf.isCUDAEnabled():
self.cpp_force = hoomd.PPPMForceCompute(globals.system_definition, neighbor_list.cpp_nlist, group.cpp_group);
else:
self.cpp_force = hoomd.PPPMForceComputeGPU(globals.system_definition, neighbor_list.cpp_nlist, group.cpp_group);
globals.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
util._disable_status_lines = True;
self.ewald = pair.ewald(r_cut = 0.0);
util._disable_status_lines = False;
def __init__(self, group):
util.print_status_line();
# Error out in MPI simulations
if (hoomd.is_MPI_available()):
if globals.system_definition.getParticleData().getDomainDecomposition():
globals.msg.error("charge.pppm is not supported in multi-processor simulations.\n\n")
raise RuntimeError("Error initializing PPPM.")
# initialize the base class
force._force.__init__(self);
# create the c++ mirror class
# update the neighbor list
neighbor_list = pair._update_global_nlist(0.0)
neighbor_list.subscribe(lambda: self.log*0.0)
if not globals.exec_conf.isCUDAEnabled():
self.cpp_force = hoomd.PPPMForceCompute(globals.system_definition, neighbor_list.cpp_nlist, group.cpp_group);
else:
self.cpp_force = hoomd.PPPMForceComputeGPU(globals.system_definition, neighbor_list.cpp_nlist, group.cpp_group);
globals.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
util._disable_status_lines = True;
self.ewald = pair.ewald(r_cut = 0.0);
util._disable_status_lines = False;
def pair_ewald_setup():
from hoomd_script import pair
fc = pair.ewald(r_cut=3.0);
fc.pair_coeff.set('A', 'A', kappa=1.0, grid=16, order=4);
# no valid run() occurs, so we need to manually update the nlist
globals.neighbor_list.update_rcut();
return fc;
def pair_ewald_setup():
from hoomd_script import pair
fc = pair.ewald(r_cut=3.0)
fc.pair_coeff.set('A', 'A', kappa=1.0, grid=16, order=4)
# no valid run() occurs, so we need to manually update the nlist
globals.neighbor_list.update_rcut()
return fc
def __init__(self, group, nlist=None):
util.print_status_line()
# Error out in MPI simulations
if (hoomd.is_MPI_available()):
if globals.system_definition.getParticleData(
).getDomainDecomposition():
globals.msg.error(
"charge.pppm is not supported in multi-processor simulations.\n\n"
)
raise RuntimeError("Error initializing PPPM.")
# initialize the base class
force._force.__init__(self)
# create the c++ mirror class
# PPPM doesn't really need a neighbor list, so subscribe call back as None
if nlist is None:
self.nlist = nl._subscribe_global_nlist(lambda: None)
else: # otherwise, subscribe the specified neighbor list
self.nlist = nlist
self.nlist.subscribe(lambda: None)
self.nlist.update_rcut()
if not globals.exec_conf.isCUDAEnabled():
self.cpp_force = hoomd.PPPMForceCompute(globals.system_definition,
self.nlist.cpp_nlist,
group.cpp_group)
else:
self.cpp_force = hoomd.PPPMForceComputeGPU(
globals.system_definition, self.nlist.cpp_nlist,
group.cpp_group)
globals.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
util._disable_status_lines = True
self.ewald = pair.ewald(r_cut=0.0, nlist=self.nlist)
util._disable_status_lines = False
def __init__(self, group):
util.print_status_line();
# initialize the base class
force._force.__init__(self);
# create the c++ mirror class
# update the neighbor list
neighbor_list = pair._update_global_nlist(0.0)
neighbor_list.subscribe(lambda: self.log*0.0)
if not globals.exec_conf.isCUDAEnabled():
self.cpp_force = hoomd.PPPMForceCompute(globals.system_definition, neighbor_list.cpp_nlist, group.cpp_group);
else:
self.cpp_force = hoomd.PPPMForceComputeGPU(globals.system_definition, neighbor_list.cpp_nlist, group.cpp_group);
globals.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
util._disable_status_lines = True;
self.ewald = pair.ewald(r_cut = 0.0);
util._disable_status_lines = False;
