def __init__(self, group,flow_target,slab_direction,flow_direction,n_slabs,max_slab=-1,min_slab=-1):
hoomd.util.print_status_line();
period=1 # This updater has to be applied every timestep
assert (n_slabs > 0 ),"Invalid negative number of slabs."
if min_slab < 0:
min_slab = 0
if max_slab < 0:
max_slab = n_slabs/2
assert (max_slab>-1 and max_slab < n_slabs),"Invalid max_slab in [0,"+str(n_slabs)+")."
assert (min_slab>-1 and min_slab < n_slabs),"Invalid min_slab in [0,"+str(n_slabs)+")."
assert (min_slab != max_slab),"Invalid min/max slabs. Both have the same value."
# initialize the base class
_updater.__init__(self);
self._flow_target = hoomd.variant._setup_variant_input(flow_target);
# create the c++ mirror class
if not hoomd.context.exec_conf.isCUDAEnabled():
self.cpp_updater = _md.MuellerPlatheFlow(hoomd.context.current.system_definition, group.cpp_group,flow_target.cpp_variant,slab_direction,flow_direction,n_slabs,min_slab,max_slab);
else:
self.cpp_updater = _md.MuellerPlatheFlowGPU(hoomd.context.current.system_definition, group.cpp_group,flow_target.cpp_variant,slab_direction,flow_direction,n_slabs,min_slab,max_slab);
self.setupUpdater(period);
def __init__(self, group,flow_target,slab_direction,flow_direction,n_slabs,max_slab=-1,min_slab=-1):
period=1 # This updater has to be applied every timestep
assert (n_slabs > 0 ),"Invalid negative number of slabs."
if min_slab < 0:
min_slab = 0
if max_slab < 0:
max_slab = n_slabs/2
#Cast input to int to avoid mismatch of types in calling the constructor
n_slabs = int(n_slabs)
min_slab = int(min_slab)
max_slab = int(max_slab)
assert (max_slab>-1 and max_slab < n_slabs),"Invalid max_slab in [0,"+str(n_slabs)+")."
assert (min_slab>-1 and min_slab < n_slabs),"Invalid min_slab in [0,"+str(n_slabs)+")."
assert (min_slab != max_slab),"Invalid min/max slabs. Both have the same value."
# initialize the base class
_updater.__init__(self);
self._flow_target = hoomd.variant._setup_variant_input(flow_target);
# create the c++ mirror class
if not hoomd.context.current.device.cpp_exec_conf.isCUDAEnabled():
self.cpp_updater = _md.MuellerPlatheFlow(hoomd.context.current.system_definition, group.cpp_group,flow_target.cpp_variant,slab_direction,flow_direction,n_slabs,min_slab,max_slab);
else:
self.cpp_updater = _md.MuellerPlatheFlowGPU(hoomd.context.current.system_definition, group.cpp_group,flow_target.cpp_variant,slab_direction,flow_direction,n_slabs,min_slab,max_slab);
self.setupUpdater(period);
def __init__(self,
mc,
walls,
py_updater,
move_probability,
seed,
period=1):
# initialize base class
_updater.__init__(self)
cls = None
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterExternalFieldWallSphere
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterExternalFieldWallConvexPolyhedron
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterExternalFieldWallSpheropolyhedron
else:
hoomd.context.current.device.cpp_msg.error(
"update.wall: Unsupported integrator.\n")
raise RuntimeError("Error initializing update.wall")
self.cpp_updater = cls(hoomd.context.current.system_definition,
mc.cpp_integrator, walls.cpp_compute,
py_updater, move_probability, seed)
self.setupUpdater(period)
def __init__(self):
period = 1;
# initialize base class
_updater.__init__(self);
# create the c++ mirror class
if not hoomd.context.current.device.cpp_exec_conf.isCUDAEnabled():
self.cpp_updater = _md.Enforce2DUpdater(hoomd.context.current.system_definition);
else:
self.cpp_updater = _md.Enforce2DUpdaterGPU(hoomd.context.current.system_definition);
self.setupUpdater(period);
def __init__(self, period=1, phase=0):
# initialize base class
_updater.__init__(self);
# create the c++ mirror class
self.cpp_updater = _md.ZeroMomentumUpdater(hoomd.context.current.system_definition);
self.setupUpdater(period, phase);
# store metadata
self.period = period
self.metadata_fields = ['period']
def __init__(self):
hoomd.util.print_status_line();
period = 1;
# initialize base class
_updater.__init__(self);
# create the c++ mirror class
if not hoomd.context.exec_conf.isCUDAEnabled():
self.cpp_updater = _md.Enforce2DUpdater(hoomd.context.current.system_definition);
else:
self.cpp_updater = _md.Enforce2DUpdaterGPU(hoomd.context.current.system_definition);
self.setupUpdater(period);
def __init__(self, period=1, phase=0):
hoomd.util.print_status_line();
# initialize base class
_updater.__init__(self);
# create the c++ mirror class
self.cpp_updater = _md.ZeroMomentumUpdater(hoomd.context.current.system_definition);
self.setupUpdater(period, phase);
# store metadata
self.period = period
self.metadata_fields = ['period']
def __init__(self, mc, betaP, seed):
hoomd.util.print_status_line();
# initialize base class
_updater.__init__(self);
# Updater gets called at every timestep. Whether to perform a move is determined independently
# according to frequency parameter.
period = 1
if not isinstance(mc, integrate.mode_hpmc):
hoomd.context.msg.warning("update.boxmc: Must have a handle to an HPMC integrator.\n");
return;
self.betaP = hoomd.variant._setup_variant_input(betaP);
self.seed = int(seed)
# create the c++ mirror class
self.cpp_updater = _hpmc.UpdaterBoxMC(hoomd.context.current.system_definition,
mc.cpp_integrator,
self.betaP.cpp_variant,
1,
self.seed,
);
self.setupUpdater(period);
self.volume_delta = 0.0;
self.volume_weight = 0.0;
self.ln_volume_delta = 0.0;
self.ln_volume_weight = 0.0;
self.length_delta = [0.0, 0.0, 0.0];
self.length_weight = 0.0;
self.shear_delta = [0.0, 0.0, 0.0];
self.shear_weight = 0.0;
self.shear_reduce = 0.0;
self.aspect_delta = 0.0;
self.aspect_weight = 0.0;
self.metadata_fields = ['betaP',
'seed',
'volume_delta',
'volume_weight',
'ln_volume_delta',
'ln_volume_weight',
'length_delta',
'length_weight',
'shear_delta',
'shear_weight',
'shear_reduce',
'aspect_delta',
'aspect_weight']
def __init__(self, mc, betaP, seed):
hoomd.util.print_status_line();
# initialize base class
_updater.__init__(self);
# Updater gets called at every timestep. Whether to perform a move is determined independently
# according to frequency parameter.
period = 1
if not isinstance(mc, integrate.mode_hpmc):
hoomd.context.msg.warning("update.boxmc: Must have a handle to an HPMC integrator.\n");
return;
self.betaP = hoomd.variant._setup_variant_input(betaP);
self.seed = int(seed)
# create the c++ mirror class
self.cpp_updater = _hpmc.UpdaterBoxMC(hoomd.context.current.system_definition,
mc.cpp_integrator,
self.betaP.cpp_variant,
1,
self.seed,
);
self.setupUpdater(period);
self.volume_delta = 0.0;
self.volume_weight = 0.0;
self.ln_volume_delta = 0.0;
self.ln_volume_weight = 0.0;
self.length_delta = [0.0, 0.0, 0.0];
self.length_weight = 0.0;
self.shear_delta = [0.0, 0.0, 0.0];
self.shear_weight = 0.0;
self.shear_reduce = 0.0;
self.aspect_delta = 0.0;
self.aspect_weight = 0.0;
self.metadata_fields = ['betaP',
'seed',
'volume_delta',
'volume_weight',
'ln_volume_delta',
'ln_volume_weight',
'length_delta',
'length_weight',
'shear_delta',
'shear_weight',
'shear_reduce',
'aspect_delta',
'aspect_weight']
def __init__(self):
hoomd.util.print_status_line()
period = 1
# initialize base class
_updater.__init__(self)
# create the c++ mirror class
if not hoomd.context.exec_conf.isCUDAEnabled():
self.cpp_updater = _md.Enforce2DUpdater(
hoomd.context.current.system_definition)
else:
self.cpp_updater = _md.Enforce2DUpdaterGPU(
hoomd.context.current.system_definition)
self.setupUpdater(period)
def __init__(self, mc, walls, py_updater, move_ratio, seed, period=1):
hoomd.util.print_status_line();
# initialize base class
_updater.__init__(self);
cls = None;
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterExternalFieldWallSphere;
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterExternalFieldWallConvexPolyhedron;
else:
hoomd.context.msg.error("update.wall: Unsupported integrator.\n");
raise RuntimeError("Error initializing update.wall");
self.cpp_updater = cls(hoomd.context.current.system_definition, mc.cpp_integrator, walls.cpp_compute, py_updater, move_ratio, seed);
self.setupUpdater(period);
def __init__(self, group, r=None, rx=None, ry=None, rz=None, P=(0, 0, 0)):
hoomd.util.print_status_line()
period = 1
# Error out in MPI simulations
if (_hoomd.is_MPI_available()):
if context.current.system_definition.getParticleData(
).getDomainDecomposition():
context.msg.error(
"constrain.ellipsoid is not supported in multi-processor simulations.\n\n"
)
raise RuntimeError("Error initializing updater.")
# Error out if no radii are set
if (r is None and rx is None and ry is None and rz is None):
context.msg.error(
"no radii were defined in update.constraint_ellipsoid.\n\n")
raise RuntimeError("Error initializing updater.")
# initialize the base class
_updater.__init__(self)
# Set parameters
P = _hoomd.make_scalar3(P[0], P[1], P[2])
if (r is not None): rx = ry = rz = r
# create the c++ mirror class
if not hoomd.context.exec_conf.isCUDAEnabled():
self.cpp_updater = _md.ConstraintEllipsoid(
hoomd.context.current.system_definition, group.cpp_group, P,
rx, ry, rz)
else:
self.cpp_updater = _md.ConstraintEllipsoidGPU(
hoomd.context.current.system_definition, group.cpp_group, P,
rx, ry, rz)
self.setupUpdater(period)
# store metadata
self.group = group
self.P = P
self.rx = rx
self.ry = ry
self.rz = rz
self.metadata_fields = ['group', 'P', 'rx', 'ry', 'rz']
def __init__(self, mc, walls, py_updater, move_ratio, seed, period=1):
hoomd.util.print_status_line();
# initialize base class
_updater.__init__(self);
cls = None;
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterExternalFieldWallSphere;
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterExternalFieldWallConvexPolyhedron;
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterExternalFieldWallSpheropolyhedron;
else:
hoomd.context.msg.error("update.wall: Unsupported integrator.\n");
raise RuntimeError("Error initializing update.wall");
self.cpp_updater = cls(hoomd.context.current.system_definition, mc.cpp_integrator, walls.cpp_compute, py_updater, move_ratio, seed);
self.setupUpdater(period);
def __init__(self, kT, period=1, phase=0):
# initialize base class
_updater.__init__(self);
# setup the variant inputs
kT = hoomd.variant._setup_variant_input(kT);
# create the compute thermo
thermo = hoomd.compute._get_unique_thermo(group=hoomd.context.current.group_all);
# create the c++ mirror class
self.cpp_updater = _md.TempRescaleUpdater(hoomd.context.current.system_definition, thermo.cpp_compute, kT.cpp_variant);
self.setupUpdater(period, phase);
# store metadata
self.kT = kT
self.period = period
self.metadata_fields = ['kT','period']
def __init__(self, mc, seed, period=1):
if not isinstance(mc, integrate.mode_hpmc):
hoomd.context.current.device.cpp_msg.warning("update.clusters: Must have a handle to an HPMC integrator.\n");
return
# initialize base class
_updater.__init__(self);
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterClustersSphere;
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterClustersConvexPolygon;
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterClustersSimplePolygon;
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterClustersConvexPolyhedron;
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterClustersSpheropolyhedron;
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterClustersEllipsoid;
elif isinstance(mc, integrate.convex_spheropolygon):
cls =_hpmc.UpdaterClustersSpheropolygon;
elif isinstance(mc, integrate.faceted_sphere):
cls =_hpmc.UpdaterClustersFacetedEllipsoid;
elif isinstance(mc, integrate.sphere_union):
cls =_hpmc.UpdaterClustersSphereUnion;
elif isinstance(mc, integrate.convex_spheropolyhedron_union):
cls =_hpmc.UpdaterClustersConvexPolyhedronUnion;
elif isinstance(mc, integrate.faceted_ellipsoid_union):
cls =_hpmc.UpdaterClustersFacetedEllipsoidUnion;
elif isinstance(mc, integrate.polyhedron):
cls =_hpmc.UpdaterClustersPolyhedron;
elif isinstance(mc, integrate.sphinx):
cls =_hpmc.UpdaterClustersSphinx;
else:
raise RuntimeError("Unsupported integrator.\n");
self.cpp_updater = cls(hoomd.context.current.system_definition, mc.cpp_integrator, int(seed))
# register the clusters updater
self.setupUpdater(period)
def __init__(self, mc, external_lattice, period=1):
#initialize base class
_updater.__init__(self)
cls = None
if not hoomd.context.current.device.cpp_exec_conf.isCUDAEnabled():
if isinstance(mc, integrate.sphere):
cls = _hpmc.RemoveDriftUpdaterSphere
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.RemoveDriftUpdaterConvexPolygon
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.RemoveDriftUpdaterSimplePolygon
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.RemoveDriftUpdaterConvexPolyhedron
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.RemoveDriftUpdaterSpheropolyhedron
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.RemoveDriftUpdaterEllipsoid
elif isinstance(mc, integrate.convex_spheropolygon):
cls = _hpmc.RemoveDriftUpdaterSpheropolygon
elif isinstance(mc, integrate.faceted_sphere):
cls = _hpmc.RemoveDriftUpdaterFacetedEllipsoid
elif isinstance(mc, integrate.polyhedron):
cls = _hpmc.RemoveDriftUpdaterPolyhedron
elif isinstance(mc, integrate.sphinx):
cls = _hpmc.RemoveDriftUpdaterSphinx
elif isinstance(mc, integrate.sphere_union):
cls = _hpmc.RemoveDriftUpdaterSphereUnion
elif isinstance(mc, integrate.convex_spheropolyhedron_union):
cls = _hpmc.RemoveDriftUpdaterConvexPolyhedronUnion
elif isinstance(mc, integrate.faceted_ellipsoid_union):
cls = _hpmc.RemoveDriftUpdaterFacetedEllipsoidUnion
else:
hoomd.context.current.device.cpp_msg.error(
"update.remove_drift: Unsupported integrator.\n")
raise RuntimeError("Error initializing update.remove_drift")
else:
raise RuntimeError(
"update.remove_drift: Error! GPU not implemented.")
self.cpp_updater = cls(hoomd.context.current.system_definition,
external_lattice.cpp_compute, mc.cpp_integrator)
self.setupUpdater(period)
def __init__(self, kT, period=1, phase=0):
hoomd.util.print_status_line();
# initialize base class
_updater.__init__(self);
# setup the variant inputs
kT = hoomd.variant._setup_variant_input(kT);
# create the compute thermo
thermo = hoomd.compute._get_unique_thermo(group=hoomd.context.current.group_all);
# create the c++ mirror class
self.cpp_updater = _md.TempRescaleUpdater(hoomd.context.current.system_definition, thermo.cpp_compute, kT.cpp_variant);
self.setupUpdater(period, phase);
# store metadta
self.kT = kT
self.period = period
self.metadata_fields = ['kT','period']
def __init__(self,
group,
flow_target,
slab_direction,
flow_direction,
n_slabs,
max_slab=-1,
min_slab=-1):
hoomd.util.print_status_line()
period = 1 # This updater has to be applied every timestep
assert (n_slabs > 0), "Invalid negative number of slabs."
if min_slab < 0:
min_slab = 0
if max_slab < 0:
max_slab = n_slabs / 2
assert (max_slab > -1 and max_slab < n_slabs
), "Invalid max_slab in [0," + str(n_slabs) + ")."
assert (min_slab > -1 and min_slab < n_slabs
), "Invalid min_slab in [0," + str(n_slabs) + ")."
assert (min_slab !=
max_slab), "Invalid min/max slabs. Both have the same value."
# initialize the base class
_updater.__init__(self)
self._flow_target = hoomd.variant._setup_variant_input(flow_target)
# create the c++ mirror class
if not hoomd.context.exec_conf.isCUDAEnabled():
self.cpp_updater = _md.MuellerPlatheFlow(
hoomd.context.current.system_definition, group.cpp_group,
flow_target.cpp_variant, slab_direction, flow_direction,
n_slabs, min_slab, max_slab)
else:
self.cpp_updater = _md.MuellerPlatheFlowGPU(
hoomd.context.current.system_definition, group.cpp_group,
flow_target.cpp_variant, slab_direction, flow_direction,
n_slabs, min_slab, max_slab)
self.setupUpdater(period)
def __init__(self, group, r=None, rx=None, ry=None, rz=None, P=(0,0,0)):
hoomd.util.print_status_line();
period = 1;
# Error out in MPI simulations
if (_hoomd.is_MPI_available()):
if context.current.system_definition.getParticleData().getDomainDecomposition():
context.msg.error("constrain.ellipsoid is not supported in multi-processor simulations.\n\n")
raise RuntimeError("Error initializing updater.")
# Error out if no radii are set
if (r is None and rx is None and ry is None and rz is None):
context.msg.error("no radii were defined in update.constraint_ellipsoid.\n\n")
raise RuntimeError("Error initializing updater.")
# initialize the base class
_updater.__init__(self);
# Set parameters
P = _hoomd.make_scalar3(P[0], P[1], P[2]);
if (r is not None): rx = ry = rz = r
# create the c++ mirror class
if not hoomd.context.exec_conf.isCUDAEnabled():
self.cpp_updater = _md.ConstraintEllipsoid(hoomd.context.current.system_definition, group.cpp_group, P, rx, ry, rz);
else:
self.cpp_updater = _md.ConstraintEllipsoidGPU(hoomd.context.current.system_definition, group.cpp_group, P, rx, ry, rz);
self.setupUpdater(period);
# store metadata
self.group = group
self.P = P
self.rx = rx
self.ry = ry
self.rz = rz
self.metadata_fields = ['group','P', 'rx', 'ry', 'rz']
def __init__(self, mc, external_lattice, period=1):
hoomd.util.print_status_line()
#initiliaze base class
_updater.__init__(self)
cls = None
if not hoomd.context.exec_conf.isCUDAEnabled():
if isinstance(mc, integrate.sphere):
cls = _hpmc.RemoveDriftUpdaterSphere
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.RemoveDriftUpdaterConvexPolygon
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.RemoveDriftUpdaterSimplePolygon
elif isinstance(mc, integrate.convex_polyhedron):
cls = integrate._get_sized_entry(
'RemoveDriftUpdaterConvexPolyhedron', mc.max_verts)
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = integrate._get_sized_entry(
'RemoveDriftUpdaterSpheropolyhedron', mc.max_verts)
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.RemoveDriftUpdaterEllipsoid
elif isinstance(mc, integrate.convex_spheropolygon):
cls = _hpmc.RemoveDriftUpdaterSpheropolygon
elif isinstance(mc, integrate.faceted_sphere):
cls = _hpmc.RemoveDriftUpdaterFacetedSphere
elif isinstance(mc, integrate.polyhedron):
cls = _hpmc.RemoveDriftUpdaterPolyhedron
elif isinstance(mc, integrate.sphinx):
cls = _hpmc.RemoveDriftUpdaterSphinx
elif isinstance(mc, integrate.sphere_union):
cls = integrate._get_sized_entry(
'RemoveDriftUpdaterSphereUnion', mc.max_members)
else:
hoomd.context.msg.error(
"update.remove_drift: Unsupported integrator.\n")
raise RuntimeError("Error initializing update.remove_drift")
else:
raise RuntimeError(
"update.remove_drift: Error! GPU not implemented.")
# if isinstance(mc, integrate.sphere):
# cls = _hpmc.RemoveDriftUpdaterGPUSphere;
# elif isinstance(mc, integrate.convex_polygon):
# cls = _hpmc.RemoveDriftUpdaterGPUConvexPolygon;
# elif isinstance(mc, integrate.simple_polygon):
# cls = _hpmc.RemoveDriftUpdaterGPUSimplePolygon;
# elif isinstance(mc, integrate.convex_polyhedron):
# cls = integrate._get_sized_entry('RemoveDriftUpdaterGPUConvexPolyhedron', mc.max_verts);
# elif isinstance(mc, integrate.convex_spheropolyhedron):
# cls = integrate._get_sized_entry('RemoveDriftUpdaterGPUSpheropolyhedron',mc.max_verts);
# elif isinstance(mc, integrate.ellipsoid):
# cls = _hpmc.RemoveDriftUpdaterGPUEllipsoid;
# elif isinstance(mc, integrate.convex_spheropolygon):
# cls =_hpmc.RemoveDriftUpdaterGPUSpheropolygon;
# elif isinstance(mc, integrate.faceted_sphere):
# cls =_hpmc.RemoveDriftUpdaterGPUFacetedSphere;
# elif isinstance(mc, integrate.polyhedron):
# cls =_hpmc.RemoveDriftUpdaterGPUPolyhedron;
# elif isinstance(mc, integrate.sphinx):
# cls =_hpmc.RemoveDriftUpdaterGPUSphinx;
# elif isinstance(mc, integrate.sphere_union):
# cls =_hpmc.RemoveDriftUpdaterGPUSphereUnion;
# else:
# hoomd.context.msg.error("update.remove_drift: Unsupported integrator.\n");
# raise RuntimeError("Error initializing update.remove_drift");
self.cpp_updater = cls(hoomd.context.current.system_definition,
external_lattice.cpp_compute, mc.cpp_integrator)
self.setupUpdater(period)
def __init__(self, mc, seed, period=1, transfer_types=None, ngibbs=1):
hoomd.util.print_status_line()
if not isinstance(mc, integrate.mode_hpmc):
hoomd.context.msg.warning(
"update.muvt: Must have a handle to an HPMC integrator.\n")
return
self.mc = mc
# initialize base class
_updater.__init__(self)
if ngibbs > 1:
self.gibbs = True
else:
self.gibbs = False
# 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))
# by default, transfer all types
if transfer_types is None:
transfer_types = type_list
cls = None
if self.mc.implicit is True:
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterMuVTImplicitSphere
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterMuVTImplicitConvexPolygon
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterMuVTImplicitSimplePolygon
elif isinstance(mc, integrate.convex_polyhedron):
cls = integrate._get_sized_entry(
'UpdaterMuVTImplicitConvexPolyhedron', mc.max_verts)
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = integrate._get_sized_entry(
'UpdaterMuVTImplicitSpheropolyhedron', mc.max_verts)
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterMuVTImplicitEllipsoid
elif isinstance(mc, integrate.convex_spheropolygon):
cls = _hpmc.UpdaterMuVTImplicitSpheropolygon
elif isinstance(mc, integrate.faceted_sphere):
cls = _hpmc.UpdaterMuVTImplicitFacetedSphere
elif isinstance(mc, integrate.sphere_union):
cls = integrate._get_sized_entry(
'UpdaterMuVTImplicitSphereUnion', mc.max_members)
elif isinstance(mc, integrate.polyhedron):
cls = _hpmc.UpdaterMuVTImplicitPolyhedron
else:
hoomd.context.msg.error(
"update.muvt: Unsupported integrator.\n")
raise RuntimeError("Error initializing update.muvt")
else:
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterMuVTSphere
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterMuVTConvexPolygon
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterMuVTSimplePolygon
elif isinstance(mc, integrate.convex_polyhedron):
cls = integrate._get_sized_entry('UpdaterMuVTConvexPolyhedron',
mc.max_verts)
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = integrate._get_sized_entry('UpdaterMuVTSpheropolyhedron',
mc.max_verts)
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterMuVTEllipsoid
elif isinstance(mc, integrate.convex_spheropolygon):
cls = _hpmc.UpdaterMuVTSpheropolygon
elif isinstance(mc, integrate.faceted_sphere):
cls = _hpmc.UpdaterMuVTFacetedSphere
elif isinstance(mc, integrate.sphere_union):
cls = integrate._get_sized_entry('UpdaterMuVTSphereUnion',
mc.max_members)
elif isinstance(mc, integrate.polyhedron):
cls = _hpmc.UpdaterMuVTPolyhedron
else:
hoomd.context.msg.error(
"update.muvt: Unsupported integrator.\n")
raise RuntimeError("Error initializing update.muvt")
if self.mc.implicit:
self.cpp_updater = cls(hoomd.context.current.system_definition,
mc.cpp_integrator, int(seed), ngibbs)
else:
self.cpp_updater = cls(hoomd.context.current.system_definition,
mc.cpp_integrator, int(seed), ngibbs)
# register the muvt updater
self.setupUpdater(period)
# set the list of transfered types
if not isinstance(transfer_types, list):
hoomd.context.msg.error(
"update.muvt: Need list of types to transfer.\n")
raise RuntimeError("Error initializing update.muvt")
cpp_transfer_types = _hoomd.std_vector_uint()
for t in transfer_types:
if t not in type_list:
hoomd.context.msg.error("Trying to transfer unknown type " +
str(t) + "\n")
raise RuntimeError("Error setting muVT parameters")
else:
type_id = hoomd.context.current.system_definition.getParticleData(
).getTypeByName(t)
cpp_transfer_types.append(type_id)
self.cpp_updater.setTransferTypes(cpp_transfer_types)
def __init__(self, mc, external_lattice, period=1):
hoomd.util.print_status_line();
#initiliaze base class
_updater.__init__(self);
cls = None;
if not hoomd.context.exec_conf.isCUDAEnabled():
if isinstance(mc, integrate.sphere):
cls = _hpmc.RemoveDriftUpdaterSphere;
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.RemoveDriftUpdaterConvexPolygon;
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.RemoveDriftUpdaterSimplePolygon;
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.RemoveDriftUpdaterConvexPolyhedron;
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.RemoveDriftUpdaterSpheropolyhedron;
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.RemoveDriftUpdaterEllipsoid;
elif isinstance(mc, integrate.convex_spheropolygon):
cls =_hpmc.RemoveDriftUpdaterSpheropolygon;
elif isinstance(mc, integrate.faceted_sphere):
cls =_hpmc.RemoveDriftUpdaterFacetedSphere;
elif isinstance(mc, integrate.polyhedron):
cls =_hpmc.RemoveDriftUpdaterPolyhedron;
elif isinstance(mc, integrate.sphinx):
cls =_hpmc.RemoveDriftUpdaterSphinx;
elif isinstance(mc, integrate.sphere_union):
cls = integrate._get_sized_entry('RemoveDriftUpdaterSphereUnion', mc.capacity);
else:
hoomd.context.msg.error("update.remove_drift: Unsupported integrator.\n");
raise RuntimeError("Error initializing update.remove_drift");
else:
raise RuntimeError("update.remove_drift: Error! GPU not implemented.");
# if isinstance(mc, integrate.sphere):
# cls = _hpmc.RemoveDriftUpdaterGPUSphere;
# elif isinstance(mc, integrate.convex_polygon):
# cls = _hpmc.RemoveDriftUpdaterGPUConvexPolygon;
# elif isinstance(mc, integrate.simple_polygon):
# cls = _hpmc.RemoveDriftUpdaterGPUSimplePolygon;
# elif isinstance(mc, integrate.convex_polyhedron):
# cls = integrate._get_sized_entry('RemoveDriftUpdaterGPUConvexPolyhedron', mc.max_verts);
# elif isinstance(mc, integrate.convex_spheropolyhedron):
# cls = integrate._get_sized_entry('RemoveDriftUpdaterGPUSpheropolyhedron',mc.max_verts);
# elif isinstance(mc, integrate.ellipsoid):
# cls = _hpmc.RemoveDriftUpdaterGPUEllipsoid;
# elif isinstance(mc, integrate.convex_spheropolygon):
# cls =_hpmc.RemoveDriftUpdaterGPUSpheropolygon;
# elif isinstance(mc, integrate.faceted_sphere):
# cls =_hpmc.RemoveDriftUpdaterGPUFacetedSphere;
# elif isinstance(mc, integrate.polyhedron):
# cls =_hpmc.RemoveDriftUpdaterGPUPolyhedron;
# elif isinstance(mc, integrate.sphinx):
# cls =_hpmc.RemoveDriftUpdaterGPUSphinx;
# elif isinstance(mc, integrate.sphere_union):
# cls =_hpmc.RemoveDriftUpdaterGPUSphereUnion;
# else:
# hoomd.context.msg.error("update.remove_drift: Unsupported integrator.\n");
# raise RuntimeError("Error initializing update.remove_drift");
self.cpp_updater = cls(hoomd.context.current.system_definition, external_lattice.cpp_compute, mc.cpp_integrator);
self.setupUpdater(period);
def __init__(self, mc, seed, period=1, transfer_types=None,ngibbs=1):
hoomd.util.print_status_line();
if not isinstance(mc, integrate.mode_hpmc):
hoomd.context.msg.warning("update.muvt: Must have a handle to an HPMC integrator.\n");
return;
self.mc = mc
# initialize base class
_updater.__init__(self);
if ngibbs > 1:
self.gibbs = True;
else:
self.gibbs = False;
# 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));
# by default, transfer all types
if transfer_types is None:
transfer_types = type_list
cls = None;
if self.mc.implicit is True:
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterMuVTImplicitSphere;
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterMuVTImplicitConvexPolygon;
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterMuVTImplicitSimplePolygon;
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterMuVTImplicitConvexPolyhedron;
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterMuVTImplicitSpheropolyhedron;
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterMuVTImplicitEllipsoid;
elif isinstance(mc, integrate.convex_spheropolygon):
cls =_hpmc.UpdaterMuVTImplicitSpheropolygon;
elif isinstance(mc, integrate.faceted_sphere):
cls =_hpmc.UpdaterMuVTImplicitFacetedSphere;
elif isinstance(mc, integrate.sphere_union):
cls = integrate._get_sized_entry('UpdaterMuVTImplicitSphereUnion', mc.capacity);
elif isinstance(mc, integrate.polyhedron):
cls =_hpmc.UpdaterMuVTImplicitPolyhedron;
else:
hoomd.context.msg.error("update.muvt: Unsupported integrator.\n");
raise RuntimeError("Error initializing update.muvt");
else:
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterMuVTSphere;
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterMuVTConvexPolygon;
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterMuVTSimplePolygon;
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterMuVTConvexPolyhedron;
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterMuVTSpheropolyhedron;
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterMuVTEllipsoid;
elif isinstance(mc, integrate.convex_spheropolygon):
cls =_hpmc.UpdaterMuVTSpheropolygon;
elif isinstance(mc, integrate.faceted_sphere):
cls =_hpmc.UpdaterMuVTFacetedSphere;
elif isinstance(mc, integrate.sphere_union):
cls = integrate._get_sized_entry('UpdaterMuVTSphereUnion', mc.capacity);
elif isinstance(mc, integrate.polyhedron):
cls =_hpmc.UpdaterMuVTPolyhedron;
else:
hoomd.context.msg.error("update.muvt: Unsupported integrator.\n");
raise RuntimeError("Error initializing update.muvt");
if self.mc.implicit:
self.cpp_updater = cls(hoomd.context.current.system_definition,
mc.cpp_integrator,
int(seed),
ngibbs);
else:
self.cpp_updater = cls(hoomd.context.current.system_definition,
mc.cpp_integrator,
int(seed),
ngibbs);
# register the muvt updater
self.setupUpdater(period);
# set the list of transfered types
if not isinstance(transfer_types,list):
hoomd.context.msg.error("update.muvt: Need list of types to transfer.\n");
raise RuntimeError("Error initializing update.muvt");
cpp_transfer_types = _hoomd.std_vector_uint();
for t in transfer_types:
if t not in type_list:
hoomd.context.msg.error("Trying to transfer unknown type " + str(t) + "\n");
raise RuntimeError("Error setting muVT parameters");
else:
type_id = hoomd.context.current.system_definition.getParticleData().getTypeByName(t);
cpp_transfer_types.append(type_id)
self.cpp_updater.setTransferTypes(cpp_transfer_types)
def __init__(self, mc, seed, period=1):
hoomd.util.print_status_line()
if not isinstance(mc, integrate.mode_hpmc):
hoomd.context.msg.warning(
"update.clusters: Must have a handle to an HPMC integrator.\n")
return
# initialize base class
_updater.__init__(self)
if not mc.implicit:
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterClustersSphere
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterClustersConvexPolygon
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterClustersSimplePolygon
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterClustersConvexPolyhedron
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterClustersSpheropolyhedron
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterClustersEllipsoid
elif isinstance(mc, integrate.convex_spheropolygon):
cls = _hpmc.UpdaterClustersSpheropolygon
elif isinstance(mc, integrate.faceted_sphere):
cls = _hpmc.UpdaterClustersFacetedSphere
elif isinstance(mc, integrate.sphere_union):
cls = _hpmc.UpdaterClustersSphereUnion
elif isinstance(mc, integrate.convex_polyhedron_union):
cls = _hpmc.UpdaterClustersConvexPolyhedronUnion
elif isinstance(mc, integrate.polyhedron):
cls = _hpmc.UpdaterClustersPolyhedron
elif isinstance(mc, integrate.sphinx):
cls = _hpmc.UpdaterClustersSphinx
else:
raise RuntimeError("Unsupported integrator.\n")
else:
if mc.depletant_mode == 'overlap_regions':
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterClustersImplicitNewSphere
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterClustersImplicitNewConvexPolygon
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterClustersImplicitNewSimplePolygon
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterClustersImplicitNewConvexPolyhedron
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterClustersImplicitNewSpheropolyhedron
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterClustersImplicitNewEllipsoid
elif isinstance(mc, integrate.convex_spheropolygon):
cls = _hpmc.UpdaterClustersImplicitNewSpheropolygon
elif isinstance(mc, integrate.faceted_sphere):
cls = _hpmc.UpdaterClustersImplicitNewFacetedSphere
elif isinstance(mc, integrate.sphere_union):
cls = _hpmc.UpdaterClustersImplicitNewSphereUnion
elif isinstance(mc, integrate.convex_polyhedron_union):
cls = _hpmc.UpdaterClustersImplicitNewConvexPolyhedronUnion
elif isinstance(mc, integrate.polyhedron):
cls = _hpmc.UpdaterClustersImplicitNewPolyhedron
elif isinstance(mc, integrate.sphinx):
cls = _hpmc.UpdaterClustersImplicitNewSphinx
else:
raise RuntimeError("Unsupported integrator.\n")
else:
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterClustersImplicitSphere
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterClustersImplicitConvexPolygon
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterClustersImplicitSimplePolygon
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterClustersImplicitConvexPolyhedron
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterClustersImplicitSpheropolyhedron
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterClustersImplicitEllipsoid
elif isinstance(mc, integrate.convex_spheropolygon):
cls = _hpmc.UpdaterClustersImplicitSpheropolygon
elif isinstance(mc, integrate.faceted_sphere):
cls = _hpmc.UpdaterClustersImplicitFacetedSphere
elif isinstance(mc, integrate.sphere_union):
cls = _hpmc.UpdaterClustersImplicitSphereUnion
elif isinstance(mc, integrate.convex_polyhedron_union):
cls = _hpmc.UpdaterClustersImplicitConvexPolyhedronUnion
elif isinstance(mc, integrate.polyhedron):
cls = _hpmc.UpdaterClustersImplicitPolyhedron
elif isinstance(mc, integrate.sphinx):
cls = _hpmc.UpdaterClustersImplicitSphinx
else:
raise RuntimeError("Unsupported integrator.\n")
self.cpp_updater = cls(hoomd.context.current.system_definition,
mc.cpp_integrator, int(seed))
# register the clusters updater
self.setupUpdater(period)
def __init__(self, mc, seed, period=1, transfer_types=None,ngibbs=1):
if not isinstance(mc, integrate.mode_hpmc):
hoomd.context.current.device.cpp_msg.warning("update.muvt: Must have a handle to an HPMC integrator.\n");
return;
self.mc = mc
# initialize base class
_updater.__init__(self);
if ngibbs > 1:
self.gibbs = True;
else:
self.gibbs = False;
# 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));
# by default, transfer all types
if transfer_types is None:
transfer_types = type_list
cls = None;
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterMuVTSphere;
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterMuVTConvexPolygon;
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterMuVTSimplePolygon;
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterMuVTConvexPolyhedron;
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterMuVTSpheropolyhedron;
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterMuVTEllipsoid;
elif isinstance(mc, integrate.convex_spheropolygon):
cls =_hpmc.UpdaterMuVTSpheropolygon;
elif isinstance(mc, integrate.faceted_sphere):
cls =_hpmc.UpdaterMuVTFacetedEllipsoid;
elif isinstance(mc, integrate.sphere_union):
cls = _hpmc.UpdaterMuVTSphereUnion;
elif isinstance(mc, integrate.convex_spheropolyhedron_union):
cls = _hpmc.UpdaterMuVTConvexPolyhedronUnion;
elif isinstance(mc, integrate.faceted_ellipsoid_union):
cls = _hpmc.UpdaterMuVTFacetedEllipsoidUnion;
elif isinstance(mc, integrate.polyhedron):
cls =_hpmc.UpdaterMuVTPolyhedron;
else:
hoomd.context.current.device.cpp_msg.error("update.muvt: Unsupported integrator.\n");
raise RuntimeError("Error initializing update.muvt");
self.cpp_updater = cls(hoomd.context.current.system_definition,
mc.cpp_integrator,
int(seed),
ngibbs);
# register the muvt updater
self.setupUpdater(period);
# set the list of transferred types
if not isinstance(transfer_types,list):
hoomd.context.current.device.cpp_msg.error("update.muvt: Need list of types to transfer.\n");
raise RuntimeError("Error initializing update.muvt");
cpp_transfer_types = _hoomd.std_vector_uint();
for t in transfer_types:
if t not in type_list:
hoomd.context.current.device.cpp_msg.error("Trying to transfer unknown type " + str(t) + "\n");
raise RuntimeError("Error setting muVT parameters");
else:
type_id = hoomd.context.current.system_definition.getParticleData().getTypeByName(t);
cpp_transfer_types.append(type_id)
self.cpp_updater.setTransferTypes(cpp_transfer_types)
def __init__(self, mc, seed, period=1):
hoomd.util.print_status_line();
if not isinstance(mc, integrate.mode_hpmc):
hoomd.context.msg.warning("update.clusters: Must have a handle to an HPMC integrator.\n");
return
# initialize base class
_updater.__init__(self);
if not mc.implicit:
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterClustersSphere;
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterClustersConvexPolygon;
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterClustersSimplePolygon;
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterClustersConvexPolyhedron;
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterClustersSpheropolyhedron;
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterClustersEllipsoid;
elif isinstance(mc, integrate.convex_spheropolygon):
cls =_hpmc.UpdaterClustersSpheropolygon;
elif isinstance(mc, integrate.faceted_sphere):
cls =_hpmc.UpdaterClustersFacetedEllipsoid;
elif isinstance(mc, integrate.sphere_union):
cls =_hpmc.UpdaterClustersSphereUnion;
elif isinstance(mc, integrate.convex_polyhedron_union):
cls =_hpmc.UpdaterClustersConvexPolyhedronUnion;
elif isinstance(mc, integrate.faceted_ellipsoid_union):
cls =_hpmc.UpdaterClustersFacetedEllipsoidUnion;
elif isinstance(mc, integrate.polyhedron):
cls =_hpmc.UpdaterClustersPolyhedron;
elif isinstance(mc, integrate.sphinx):
cls =_hpmc.UpdaterClustersSphinx;
else:
raise RuntimeError("Unsupported integrator.\n");
else:
if isinstance(mc, integrate.sphere):
cls = _hpmc.UpdaterClustersImplicitSphere;
elif isinstance(mc, integrate.convex_polygon):
cls = _hpmc.UpdaterClustersImplicitConvexPolygon;
elif isinstance(mc, integrate.simple_polygon):
cls = _hpmc.UpdaterClustersImplicitSimplePolygon;
elif isinstance(mc, integrate.convex_polyhedron):
cls = _hpmc.UpdaterClustersImplicitConvexPolyhedron;
elif isinstance(mc, integrate.convex_spheropolyhedron):
cls = _hpmc.UpdaterClustersImplicitSpheropolyhedron;
elif isinstance(mc, integrate.ellipsoid):
cls = _hpmc.UpdaterClustersImplicitEllipsoid;
elif isinstance(mc, integrate.convex_spheropolygon):
cls =_hpmc.UpdaterClustersImplicitSpheropolygon;
elif isinstance(mc, integrate.faceted_sphere):
cls =_hpmc.UpdaterClustersImplicitFacetedEllipsoid;
elif isinstance(mc, integrate.sphere_union):
cls =_hpmc.UpdaterClustersImplicitSphereUnion;
elif isinstance(mc, integrate.convex_polyhedron_union):
cls =_hpmc.UpdaterClustersImplicitConvexPolyhedronUnion;
elif isinstance(mc, integrate.faceted_ellipsoid_union):
cls =_hpmc.UpdaterClustersImplicitFacetedEllipsoidUnion;
elif isinstance(mc, integrate.polyhedron):
cls =_hpmc.UpdaterClustersImplicitPolyhedron;
elif isinstance(mc, integrate.sphinx):
cls =_hpmc.UpdaterClustersImplicitSphinx;
else:
raise RuntimeError("Unsupported integrator.\n");
self.cpp_updater = cls(hoomd.context.current.system_definition, mc.cpp_integrator, int(seed))
# register the clusters updater
self.setupUpdater(period)
