def __call__(self, gradients = None, force_constants = None,
small_change=0):
self.checkUniverseVersion()
args = [self.configuration.array]
if ParticleProperties.isParticleProperty(gradients):
args.append(gradients.array)
elif type(gradients) == Numeric.arraytype:
gradients = \
ParticleProperties.ParticleVector(self.universe, gradients)
args.append(gradients.array)
elif gradients:
gradients = ParticleProperties.ParticleVector(self.universe, None)
args.append(gradients.array)
else:
args.append(None)
if ParticleProperties.isParticleProperty(force_constants):
args.append(force_constants.array)
elif type(force_constants) == Numeric.arraytype:
force_constants = \
ParticleProperties.SymmetricPairTensor(self.universe,
force_constants)
args.append(force_constants.array)
else:
sparse_type = None
try:
from MMTK_forcefield import SparseForceConstants
sparse_type = type(SparseForceConstants(2, 2))
except ImportError: pass
if type(force_constants) == sparse_type:
args.append(force_constants)
elif force_constants:
force_constants = \
ParticleProperties.SymmetricPairTensor(self.universe, None)
args.append(force_constants.array)
else:
args.append(None)
args.append(small_change)
self.universe.acquireReadStateLock()
try:
energy = apply(self.evaluator, tuple(args))
finally:
self.universe.releaseReadStateLock()
if force_constants:
return energy, gradients, force_constants
elif gradients:
return energy, gradients
else:
return energy
def __init__(self, universe, rigid_bodies):
"""
:param universe: the universe for which the subspace is created
:type universe: :class:~MMTK.Universe.Universe
:param rigid_bodies: a list or set of rigid bodies
with some common atoms
"""
ex_ey_ez = [Vector(1.,0.,0.), Vector(0.,1.,0.), Vector(0.,0.,1.)]
# Constructs
# 1) a list of vectors describing the rigid-body motions of each
# rigid body as if it were independent.
# 2) a list of pair-distance constraint vectors for all pairs of
# atoms inside a rigid body.
# The LRB subspace is constructed from the projections of the
# first set of vectors onto the orthogonal complement of the
# subspace generated by the second set of vectors.
vectors = []
c_vectors = []
for rb in rigid_bodies:
atoms = rb.atomList()
for d in ex_ey_ez:
v = ParticleProperties.ParticleVector(universe)
for a in atoms:
v[a] = d
vectors.append(v)
if len(atoms) > 1:
center = rb.centerOfMass()
iv = len(vectors)-3
for d in ex_ey_ez:
v = ParticleProperties.ParticleVector(universe)
for a in atoms:
v[a] = d.cross(a.position()-center)
for vt in vectors[iv:]:
v -= v.dotProduct(vt)*vt
if v.dotProduct(v) > 0.:
vectors.append(v)
for a1, a2 in Utility.pairs(atoms):
distance = universe.distanceVector(a1.position(),
a2.position())
v = ParticleProperties.ParticleVector(universe)
v[a1] = distance
v[a2] = -distance
c_vectors.append(v)
if c_vectors:
constraints = Subspace(universe, c_vectors)
vectors = [constraints.projectionComplementOf(v)
for v in vectors]
Subspace.__init__(self, universe, vectors)
def EISF(self,
q_range=(0., 15.),
subset=None,
weights=None,
random_vectors=15,
first_mode=6):
if subset is None:
subset = self.universe
if weights is None:
weights = self.universe.getParticleScalar('b_incoherent')
weights = weights * weights
weights = weights * subset.booleanMask()
total = weights.sumOverParticles()
weights = weights / total
first, last, step = (q_range + (None, ))[:3]
if step is None:
step = (last - first) / 50.
q = N.arange(first, last, step)
f = ParticleProperties.ParticleTensor(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
f = f + (1. / mode.inv_relaxation_time) * mode.dyadicProduct(mode)
f = Units.k_B * self.temperature * f / self.friction
eisf = N.zeros(q.shape, N.Float)
random_vectors = Random.randomDirections(random_vectors)
for v in random_vectors:
for a in subset.atomList():
exp = N.exp(-v * (f[a] * v))
N.add(eisf, weights[a] * exp**(q * q), eisf)
return InterpolatingFunction((q, ), eisf / len(random_vectors))
def __call__(self, vector):
conf = self.universe.configuration()
r = ParticleProperties.ParticleScalar(self.universe)
l = deformation(conf.array, vector.array, self.pairs,
None, r.array, self.cutoff, self.fc_length,
self.factor, self.normalize, 0, self.version)
return r
def particleValues(self):
"""
:returns: the values of the field at the positions of the atoms
:rtype: :class:~MMTK.ParticleProperties.ParticleProperty
"""
universe = self.system.universe()
rank = self.field.rank
if rank == 0:
v = ParticleProperties.ParticleScalar(universe)
elif rank == 1:
v = ParticleProperties.ParticleVector(universe)
else:
raise ValueError("no appropriate return type")
for a in self.system.atomList():
v[a] = self.field(a.position())
return v
def charges(self, universe):
q = ParticleProperties.ParticleScalar(universe)
for object in universe:
for atom in object.atomList():
q[atom] = object.getAtomProperty(atom,
self.dataset.charge_property)
return q
def fluctuations(self, first_mode=6):
f = ParticleProperties.ParticleScalar(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
f += (mode * mode) / mode.inv_relaxation_time
f = Units.k_B * self.temperature * f / self.friction
return f
def fluctuations(self, first_mode=6):
f = ParticleProperties.ParticleScalar(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
f += (mode * mode) / mode.force_constant
if self.temperature is not None:
f.array *= Units.k_B * self.temperature
return f
def fluctuations(self, first_mode=6):
"""Returns a Class:MMTK.ParticleScalar containing the thermal
fluctuations for each atom in the universe."""
f = ParticleProperties.ParticleScalar(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
f += (mode * mode) / mode.force_constant
f.array *= Units.k_B * self.temperature
return f
def fluctuations(self, first_mode=6):
"""Returns a Class:MMTK.ParticleScalar containing the thermal
fluctuations for each atom in the universe."""
f = ParticleProperties.ParticleScalar(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
f += (mode * mode) / mode.inv_relaxation_time
f = Units.k_B * self.temperature * f / self.friction
return f
def anisotropicFluctuations(self, first_mode=6):
f = ParticleProperties.ParticleTensor(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
array = mode.array
f.array += (array[:, :, N.NewAxis]*array[:, N.NewAxis, :]) \
/ mode.force_constant
if self.temperature is not None:
f.array *= Units.k_B * self.temperature
return f
def fluctuations(self, first_mode=6):
"""Returns a Class:MMTK.ParticleScalar containing the thermal
fluctuations for each atom in the universe."""
f = ParticleProperties.ParticleScalar(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
f += (mode * mode) / mode.frequency**2
f.array /= self.weights[:, 0]**2
f.array *= Units.k_B * self.temperature / (2. * N.pi)**2
return f
def anisotropicFluctuations(self, first_mode=6):
"""Returns a Class:MMTK.ParticleTensor containing the thermal
fluctuations for each atom in the universe."""
f = ParticleProperties.ParticleTensor(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
array = mode.array
f.array += (array[:, :, N.NewAxis]*array[:, N.NewAxis, :]) \
/ mode.force_constant
f.array *= Units.k_B * self.temperature
return f
def fluctuations(self, first_mode=6):
f = ParticleProperties.ParticleScalar(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
f += (mode * mode) / mode.frequency**2
f.array /= self.weights[:, 0]**2
s = 1. / (2. * N.pi)**2
if self.temperature is not None:
s *= Units.k_B * self.temperature
f.array *= s
return f
def complement(self):
"""
:returns: the orthogonal complement subspace
:rtype: :class:~MMTK.Subspace.Subspace
"""
basis = []
for i in range(self.universe.numberOfAtoms()):
for e in [ex, ey, ez]:
p = ParticleProperties.ParticleVector(self.universe)
p[i] = e
basis.append(self.projectionComplementOf(p))
return Subspace(self.universe, basis)
def projectionOf(self, vector):
"""
:param vector: a particle vector
:type vector: :class:~MMTK.ParticleProperties.ParticleVector
:returns: the projection of the vector onto the subspace.
"""
vector = vector.array
basis = self.getBasis().array
p = N.zeros(vector.shape, N.Float)
for bv in basis:
N.add(N.add.reduce(N.ravel(bv*vector))*bv, p, p)
return ParticleProperties.ParticleVector(self.universe, p)
def EISF(self,
q_range=(0., 15.),
subset=None,
weights=None,
random_vectors=15,
first_mode=6):
"""
:param q_range: the range of angular wavenumber values
:type q_range: tuple
:param subset: the subset of the universe used in the calculation
(default: the whole universe)
:type subset: :class:~MMTK.Collections.GroupOfAtoms
:param weights: the weight to be given to each atom in the average
(default: incoherent scattering lengths)
:type weights: :class:~MMTK.ParticleProperties.ParticleScalar
:param random_vectors: the number of random direction vectors
used in the orientational average
:type random_vectors: int
:param first_mode: the first mode to be taken into account for
the fluctuation calculation. The default value
of 6 is right for molecules in vacuum.
:type first_mode: int
:returns: the Elastic Incoherent Structure Factor (EISF) as a
function of angular wavenumber
:rtype: Scientific.Functions.Interpolation.InterpolatingFunction
"""
if subset is None:
subset = self.universe
if weights is None:
weights = self.universe.getParticleScalar('b_incoherent')
weights = weights * weights
weights = weights * subset.booleanMask()
total = weights.sumOverParticles()
weights = weights / total
first, last, step = (q_range + (None, ))[:3]
if step is None:
step = (last - first) / 50.
q = N.arange(first, last, step)
f = ParticleProperties.ParticleTensor(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
f = f + (1. / mode.inv_relaxation_time) * mode.dyadicProduct(mode)
f = Units.k_B * self.temperature * f / self.friction
eisf = N.zeros(q.shape, N.Float)
random_vectors = Random.randomDirections(random_vectors)
for v in random_vectors:
for a in subset.atomList():
exp = N.exp(-v * (f[a] * v))
N.add(eisf, weights[a] * exp**(q * q), eisf)
return InterpolatingFunction((q, ), eisf / len(random_vectors))
def randomParticleVector(universe, width):
"""
:param universe: a universe
:type universe: :class:`~MMTK.Universe.Universe`
:param width: the width (standard deviation) of a Gaussian distribution
:type width: float
:returns: a set of vectors drawn from a Gaussian distribution
with a given width centered around zero.
:rtype: :class:`~MMTK.ParticleProperties.ParticleVector`
"""
data = gaussian(0., 0.577350269189 * width, (universe.numberOfPoints(), 3))
return ParticleProperties.ParticleVector(universe, data)
def __call__(self, vector, gradients = None):
conf = self.universe.configuration()
g = None
if gradients is not None:
if ParticleProperties.isParticleProperty(gradients):
g = gradients
elif isinstance(gradients, N.array_type):
g = ParticleProperties.ParticleVector(self.universe, gradients)
elif gradients:
g = ParticleProperties.ParticleVector(self.universe)
if g is None:
g_array = None
else:
g_array = g.array
l = deformation(conf.array, vector.array, self.pairs, g_array, None,
self.cutoff, self.fc_length, self.factor,
0, 1, self.version)
if g is None:
return l
else:
return l, g
def anisotropicFluctuations(self, first_mode=6):
f = ParticleProperties.ParticleTensor(self.universe)
for i in range(first_mode, self.nmodes):
mode = self.rawMode(i)
array = mode.array
f.array += (array[:, :, N.NewAxis]*array[:, N.NewAxis, :]) \
/ mode.frequency**2
s = (2. * N.pi)**2
if self.temperature is not None:
s /= Units.k_B * self.temperature
f.array /= s * self.universe.masses().array[:, N.NewAxis, N.NewAxis]
return f
def __call__(self, **options):
# Process the keyword arguments
self.setCallOptions(options)
# Check if the universe has features not supported by the integrator
Features.checkFeatures(self, self.universe)
# Get the universe variables needed by the integrator
configuration = self.universe.configuration()
masses = self.universe.masses()
velocities = self.universe.velocities()
if velocities is None:
raise ValueError("no velocities")
# Get the friction coefficients. First check if a keyword argument
# 'friction' was given to the integrator. Its value can be a
# ParticleScalar or a plain number (used for all atoms). If no
# such argument is given, collect the values of the attribute
# 'friction' from all atoms (default is zero).
try:
friction = self.getOption('friction')
except KeyError:
friction = self.universe.getParticleScalar('friction')
if not ParticleProperties.isParticleProperty(friction):
var = ParticleProperties.ParticleScalar(self.universe)
var.array[:] = friction
friction = var
# Construct a C evaluator object for the force field, using
# the specified number of threads or the default value
nt = self.getOption('threads')
evaluator = self.universe.energyEvaluator(threads=nt).CEvaluator()
# Run the C integrator
MMTK_langevin.integrateLD(self.universe,
configuration.array, velocities.array,
masses.array, friction.array, evaluator,
self.getOption('temperature'),
self.getOption('delta_t'),
self.getOption('steps'),
self.getActions())
def displacementUnderTransformation(self, t):
"""
:param t: the transformation to be applied
:type t: Scientific.Geometry.Transformation
:returns: the displacement vectors for the atoms in the object
that correspond to the transformation t.
:rtype: :class:~MMTK.ParticleProperties.ParticleVector
"""
d = ParticleProperties.ParticleVector(self.universe())
for a in self.atomIterator():
r = a.position()
d[a] = t(r) - r
return d
def __init__(self, universe, atom_pairs):
"""
:param universe: the universe for which the subspace is created
:type universe: :class:~MMTK.Universe.Universe
:param atom_pairs: a sequence of atom pairs whose distance-vector
motion is included in the subspace
"""
vectors = []
for atom1, atom2 in atom_pairs:
v = ParticleProperties.ParticleVector(universe)
distance = atom1.position()-atom2.position()
v[atom1] = distance
v[atom2] = -distance
vectors.append(v)
Subspace.__init__(self, universe, vectors)
def booleanMask(self):
"""
:returns: a ParticleScalar object that contains a value of 1
for each atom that is in the object and a value of 0 for all
other atoms in the universe
:rtype: :class:~MMTK.ParticleProperties.ParticleScalar
"""
universe = self.universe()
if universe is None:
raise ValueError("object not in a universe")
array = N.zeros((universe.numberOfAtoms(), ), N.Int)
mask = ParticleProperties.ParticleScalar(universe, array)
for a in self.atomIterator():
mask[a] = 1
return mask
def __call__(self,
gradients=None,
force_constants=None,
small_change=False):
self.checkUniverseVersion()
args = [self.configuration.array]
if ParticleProperties.isParticleProperty(gradients):
args.append(gradients.array)
elif isinstance(gradients, N.array_type):
gradients = \
ParticleProperties.ParticleVector(self.universe, gradients)
args.append(gradients.array)
elif gradients:
gradients = ParticleProperties.ParticleVector(self.universe, None)
args.append(gradients.array)
else:
args.append(None)
if ParticleProperties.isParticleProperty(force_constants):
args.append(force_constants.array)
elif isinstance(force_constants, N.array_type):
force_constants = \
ParticleProperties.SymmetricPairTensor(self.universe,
force_constants)
args.append(force_constants.array)
else:
sparse_type = None
try:
from MMTK_forcefield import SparseForceConstants
sparse_type = type(SparseForceConstants(2, 2))
except ImportError:
pass
if isinstance(force_constants, sparse_type):
args.append(force_constants)
elif force_constants:
force_constants = \
ParticleProperties.SymmetricPairTensor(self.universe, None)
args.append(force_constants.array)
else:
args.append(None)
args.append(small_change)
self.universe.acquireReadStateLock()
try:
energy = apply(self.evaluator, tuple(args))
finally:
self.universe.releaseReadStateLock()
if force_constants:
return energy, gradients, force_constants
elif gradients:
return energy, gradients
else:
return energy
def __init__(self, universe, cutoff):
"""
:param universe: the universe for which the basis will be used
:type universe: :class:~MMTK.Universe.Universe
:param cutoff: the wavelength cutoff. A smaller value yields
a larger basis.
:type cutoff: float
"""
p1, p2 = universe.boundingBox()
p2 = p2 + Vector(cutoff, cutoff, cutoff)
l = (p2 - p1).array
n_max = (0.5 * l / cutoff + 0.5).astype(N.Int)
wave_numbers = [(nx, ny, nz)
for nx in range(-n_max[0], n_max[0]+1)
for ny in range(-n_max[1], n_max[1]+1)
for nz in range(-n_max[2], n_max[2]+1)
if (nx/l[0])**2 + (ny/l[1])**2 + (nz/l[2])**2 \
< 0.25/cutoff**2]
atoms = universe.atomList()
natoms = len(atoms)
basis = N.zeros((3 * len(wave_numbers) + 3, natoms, 3), N.Float)
cm = universe.centerOfMass()
i = 0
for rotation in [
Vector(1., 0., 0.),
Vector(0., 1., 0.),
Vector(0., 0., 1.)
]:
v = ParticleProperties.ParticleVector(universe, basis[i])
for a in atoms:
v[a] = rotation.cross(a.position() - cm)
i += i
conf = universe.configuration().array - p1.array
for n in wave_numbers:
k = 2. * N.pi * N.array(n) / l
w = self._w(conf[:, 0], k[0]) * self._w(conf[:, 1], k[1]) * \
self._w(conf[:, 2], k[2])
basis[i, :, 0] = w
basis[i + 1, :, 1] = w
basis[i + 2, :, 2] = w
i += 3
self.array = basis
self.universe = universe
def __call__(self, vector, gradients = None):
conf = self.universe.configuration()
g = None
if gradients is not None:
if ParticleProperties.isParticleProperty(gradients):
g = gradients
elif isinstance(gradients, N.array_type):
g = ParticleProperties.ParticleVector(self.universe, gradients)
elif gradients:
g = ParticleProperties.ParticleVector(self.universe)
if g is None:
g_array = None
else:
g_array = g.array
l = deformation(conf.array, vector.array, self.pairs, g_array, None,
self.cutoff, self.fc_length, self.factor,
0, 1, self.version)
if g is None:
return l
else:
return l, g
def __getitem__(self, item):
return ParticleProperties.ParticleVector(self.universe,
self.array[item])
def __init__(self, universe, objects):
"""
:param universe: the universe for which the subspace is created
:type universe: :class:~MMTK.Universe.Universe
:param objects: a sequence of objects whose rigid-body motion is
included in the subspace
"""
if not Utility.isSequenceObject(objects):
objects = [objects]
else:
objects = copy.copy(objects)
# Identify connected sets of linked rigid bodies and remove
# them from the plain rigid body list.
atom_map = {}
for o in objects:
for a in o.atomIterator():
am = atom_map.get(a, [])
am.append(o)
atom_map[a] = am
rb_map = {}
for rbs in atom_map.values():
if len(rbs) > 1:
for rb in rbs:
rb_map[rb] = rb_map.get(rb, frozenset()) \
.union(frozenset(rbs))
for rb in rb_map.keys():
objects.remove(rb)
while True:
changed = False
for rbs in rb_map.values():
for rb in rbs:
s = rb_map[rb]
rb_map[rb] = s.union(rbs)
if s != rb_map[rb]:
changed = True
if not changed:
break
lrbs = frozenset(rb_map.values())
# Generate the subspace vectors for the isolated rigid bodies.
ex_ey_ez = [Vector(1.,0.,0.), Vector(0.,1.,0.), Vector(0.,0.,1.)]
vectors = []
for o in objects:
rb_atoms = o.atomList()
for d in ex_ey_ez:
v = ParticleProperties.ParticleVector(universe)
for a in rb_atoms:
v[a] = d
vectors.append(v/N.sqrt(len(rb_atoms)))
if len(rb_atoms) > 1:
center = o.centerOfMass()
iv = len(vectors)-3
for d in ex_ey_ez:
v = ParticleProperties.ParticleVector(universe)
for a in rb_atoms:
v[a] = d.cross(a.position()-center)
for vt in vectors[iv:]:
v -= v.dotProduct(vt)*vt
norm_sq = N.sqrt(v.dotProduct(v))
if norm_sq > 0.:
vectors.append(v/norm_sq)
# Generate the subspace vectors for the linked rigid bodies.
for lrb in lrbs:
lrb_ss = LinkedRigidBodyMotionSubspace(universe, lrb)
for v in lrb_ss.getBasis():
vectors.append(v)
Subspace.__init__(self, universe, vectors)
# The vector set is already orthonormal by construction,
# so we can skip the lengthy SVD procedure.
self._basis = ParticleVectorSet(universe, len(vectors))
for i in range(len(vectors)):
self._basis.array[i] = vectors[i].array
def __getitem__(self, i):
if i >= self.n:
raise IndexError
return ParticleProperties.ParticleVector(self.universe, self.array[i])
