def test_builder_bond_constraints(ala2, ctx):
# import logging
# logger = logging.getLogger('bgflow')
# logger.setLevel(logging.DEBUG)
# logger.addHandler(
# logging.StreamHandler()
# )
pytest.importorskip("nflows")
crd_transform = GlobalInternalCoordinateTransformation(ala2.system.global_z_matrix)
shape_info = ShapeDictionary.from_coordinate_transform(
crd_transform,
dim_augmented=0,
n_constraints=2,
remove_origin_and_rotation=True
)
builder = BoltzmannGeneratorBuilder(shape_info, target=ala2.system.energy_model, **ctx)
constrained_bond_indices = [0, 1]
constrained_bond_lengths = [0.1, 0.1]
assert builder.current_dims[BONDS] == (19, )
assert builder.prior_dims[BONDS] == (19, )
builder.add_condition(BONDS, on=(ANGLES, TORSIONS))
builder.add_map_to_ic_domains()
builder.add_merge_constraints(constrained_bond_indices, constrained_bond_lengths)
assert builder.current_dims[BONDS] == (21, )
builder.add_map_to_cartesian(crd_transform)
generator = builder.build_generator()
# play forward and backward
samples = generator.sample(2)
assert samples.shape == (2, 66)
generator.energy(samples)
generator.kldiv(10)
def test_builder_multiple_crd(ala2, ctx):
bgmol = pytest.importorskip("bgmol")
pytest.importorskip("nflows")
# all-atom trafo
z_matrix, fixed = bgmol.ZMatrixFactory(ala2.system.mdtraj_topology, cartesian=[6, 8, 10, 14, 16]).build_naive()
crd_transform = RelativeInternalCoordinateTransformation(z_matrix, fixed)
shape_info = ShapeDictionary.from_coordinate_transform(crd_transform)
# cg trafo
cg_top, _ = bgmol.build_fake_topology(5)
cg_z_matrix, _ = bgmol.ZMatrixFactory(cg_top).build_naive()
cg_crd_transform = GlobalInternalCoordinateTransformation(cg_z_matrix)
cg_shape_info = ShapeDictionary.from_coordinate_transform(cg_crd_transform)
CG_BONDS = cg_shape_info.replace(BONDS, "CG_BONDS")
CG_ANGLES = cg_shape_info.replace(ANGLES, "CG_ANGLES")
CG_TORSIONS = cg_shape_info.replace(TORSIONS, "CG_TORSIONS")
shape_info.update(cg_shape_info)
del shape_info[FIXED]
# factory
#marginals = InternalCoordinateMarginals(builder.current_dims)
builder = BoltzmannGeneratorBuilder(shape_info, target=ala2.system.energy_model, **ctx)
for i in range(2):
builder.add_condition(CG_TORSIONS, on=(CG_ANGLES, CG_BONDS))
builder.add_condition((CG_ANGLES, CG_BONDS), on=CG_TORSIONS)
marginals = InternalCoordinateMarginals(builder.current_dims, builder.ctx, bonds=CG_BONDS, angles=CG_ANGLES, torsions=CG_TORSIONS)
builder.add_map_to_ic_domains(marginals)
builder.add_map_to_cartesian(cg_crd_transform, bonds=CG_BONDS, angles=CG_ANGLES, torsions=CG_TORSIONS, out=FIXED)
builder.transformer_type[FIXED] = bg.AffineTransformer
for i in range(2):
builder.add_condition(TORSIONS, on=FIXED)
builder.add_condition(FIXED, on=TORSIONS)
for i in range(2):
builder.add_condition(BONDS, on=ANGLES)
builder.add_condition(ANGLES, on=BONDS)
builder.add_condition(ANGLES, on=(TORSIONS, FIXED))
builder.add_condition(BONDS, on=(ANGLES, TORSIONS, FIXED))
builder.add_map_to_ic_domains()
builder.add_map_to_cartesian(crd_transform)
generator = builder.build_generator()
# play forward and backward
samples = generator.sample(2)
generator.energy(samples)
generator.kldiv(10)
def test_transformers(crd_trafo, transformer_type):
pytest.importorskip("nflows")
shape_info = ShapeDictionary.from_coordinate_transform(crd_trafo)
conditioners = make_conditioners(transformer_type, (BONDS, ), (FIXED, ),
shape_info)
transformer = make_transformer(transformer_type, (BONDS, ),
shape_info,
conditioners=conditioners)
out = transformer.forward(torch.zeros(2, shape_info[FIXED][0]),
torch.zeros(2, shape_info[BONDS][0]))
assert out[0].shape == (2, shape_info[BONDS][0])
def test_constrain_chirality(ala2, ctx):
bgmol = pytest.importorskip("bgmol")
top = ala2.system.mdtraj_topology
zmatrix, _ = bgmol.ZMatrixFactory(top).build_naive()
crd_transform = GlobalInternalCoordinateTransformation(zmatrix)
shape_info = ShapeDictionary.from_coordinate_transform(crd_transform)
builder = BoltzmannGeneratorBuilder(shape_info, target=ala2.system.energy_model, **ctx)
chiral_torsions = bgmol.is_chiral_torsion(crd_transform.torsion_indices, top)
builder.add_constrain_chirality(chiral_torsions)
builder.add_map_to_ic_domains()
builder.add_map_to_cartesian(crd_transform)
generator = builder.build_generator()
# play forward and backward
samples = generator.sample(20)
b, a, t, *_ = crd_transform.forward(samples)
assert torch.all(t[:, chiral_torsions] >= 0.5)
assert torch.all(t[:, chiral_torsions] <= 1.0)
def test_conditioner_factory_spline(crd_trafo):
crd_transform = crd_trafo
shape_info = ShapeDictionary.from_coordinate_transform(crd_transform)
# non-periodic
conditioners = make_conditioners(ConditionalSplineTransformer, (BONDS, ),
(ANGLES, ), shape_info)
assert (conditioners["params_net"]._layers[-1].bias.shape == (
(3 * 8 + 1) * shape_info[BONDS][0], ))
# periodic
conditioners = make_conditioners(ConditionalSplineTransformer,
(TORSIONS, ), (ANGLES, ), shape_info)
assert (conditioners["params_net"]._layers[-1].bias.shape == (
(3 * 8) * shape_info[TORSIONS][0], ))
# mixed
conditioners = make_conditioners(ConditionalSplineTransformer,
(BONDS, TORSIONS), (ANGLES, FIXED),
shape_info)
assert (conditioners["params_net"]._layers[-1].bias.shape == (
(3 * 8) * (shape_info[BONDS][0] + shape_info[TORSIONS][0]) +
shape_info[BONDS][0], ))
def test_builder_augmentation_and_global(ala2, ctx):
pytest.importorskip("nflows")
crd_transform = GlobalInternalCoordinateTransformation(ala2.system.global_z_matrix)
shape_info = ShapeDictionary.from_coordinate_transform(crd_transform, dim_augmented=10)
builder = BoltzmannGeneratorBuilder(shape_info, target=ala2.system.energy_model, **ctx)
for i in range(4):
builder.add_condition(TORSIONS, on=AUGMENTED)
builder.add_condition(AUGMENTED, on=TORSIONS)
for i in range(2):
builder.add_condition(BONDS, on=ANGLES)
builder.add_condition(ANGLES, on=BONDS)
builder.add_condition(ANGLES, on=(TORSIONS, AUGMENTED))
builder.add_condition(BONDS, on=(ANGLES, TORSIONS, AUGMENTED))
builder.add_map_to_ic_domains()
builder.add_map_to_cartesian(crd_transform)
generator = builder.build_generator()
# play forward and backward
samples = generator.sample(2)
assert len(samples) == 2
generator.energy(*samples)
generator.kldiv(10)
def test_conditioner_factory_input_dim(transformer_type, crd_trafo):
torch.manual_seed(10981)
crd_transform = crd_trafo
shape_info = ShapeDictionary.from_coordinate_transform(crd_transform)
# check input dimensions:
conditioners = make_conditioners(transformer_type, (BONDS, ), (FIXED, ),
shape_info,
hidden=(128, 128))
for conditioner in conditioners.values():
assert conditioner._layers[0].weight.shape == (128,
shape_info[FIXED][0])
# check input dimensions of wrapped:
conditioners = make_conditioners(transformer_type, (BONDS, ),
(ANGLES, TORSIONS),
shape_info,
hidden=(128, 128))
for conditioner in conditioners.values():
assert conditioner.net._layers[0].weight.shape == (
128, shape_info[ANGLES][0] + 2 * shape_info[TORSIONS][0])
# check periodicity
for conditioner in conditioners.values():
for p in conditioner.parameters():
p.data = torch.randn_like(p.data)
# check torsions periodic
low = conditioner(
torch.zeros(shape_info[ANGLES][0] + shape_info[TORSIONS][0]))
x = torch.cat([
torch.zeros(shape_info[ANGLES][0]),
torch.ones(shape_info[TORSIONS][0])
])
high = conditioner(x)
assert torch.allclose(low, high, atol=5e-4)
# check angles not periodic
x[0] = 1.0
high = conditioner(x)
assert not torch.allclose(low, high, atol=5e-2)
def test_circular_affine(crd_trafo):
shape_info = ShapeDictionary.from_coordinate_transform(crd_trafo)
with pytest.raises(ValueError):
conditioners = make_conditioners(bgflow.AffineTransformer,
(TORSIONS, ), (FIXED, ),
shape_info=shape_info)
make_transformer(bgflow.AffineTransformer, (TORSIONS, ),
shape_info,
conditioners=conditioners)
conditioners = make_conditioners(bgflow.AffineTransformer, (TORSIONS, ),
(FIXED, ),
shape_info=shape_info,
use_scaling=False)
assert list(conditioners.keys()) == ["shift_transformation"]
transformer = make_transformer(bgflow.AffineTransformer, (TORSIONS, ),
shape_info,
conditioners=conditioners)
assert transformer._is_circular
out = transformer.forward(torch.zeros(2, shape_info[FIXED][0]),
torch.zeros(2, shape_info[TORSIONS][0]))
assert out[0].shape == (2, shape_info[TORSIONS][0])
def test_builder_api(ala2, ctx):
pytest.importorskip("nflows")
z_matrix = ala2.system.z_matrix
fixed_atoms = ala2.system.rigid_block
crd_transform = MixedCoordinateTransformation(torch.tensor(ala2.xyz, **ctx), z_matrix, fixed_atoms)
shape_info = ShapeDictionary.from_coordinate_transform(crd_transform)
builder = BoltzmannGeneratorBuilder(shape_info, target=ala2.system.energy_model, **ctx)
for i in range(4):
builder.add_condition(TORSIONS, on=FIXED)
builder.add_condition(FIXED, on=TORSIONS)
for i in range(2):
builder.add_condition(BONDS, on=ANGLES)
builder.add_condition(ANGLES, on=BONDS)
builder.add_condition(ANGLES, on=(TORSIONS, FIXED))
builder.add_condition(BONDS, on=(ANGLES, TORSIONS, FIXED))
builder.add_map_to_ic_domains()
builder.add_map_to_cartesian(crd_transform)
generator = builder.build_generator()
# play forward and backward
samples = generator.sample(2)
generator.energy(samples)
generator.kldiv(10)