structure_post_extraction_processor.AtomParams

class structure_post_extraction_processor.AtomParams(labels, symbols, coords, frac_coords, mask, weights, charges)

Container for atomic-level parameters.

labels

Atom labels for each structure, padded to max_atoms.

Type:

List[List[str]]

symbols

Atomic symbols for each structure, padded to max_atoms.

Type:

List[List[str]]

coords

Cartesian coordinates of each atom.

Type:

torch.Tensor, shape (B, max_atoms, 3)

frac_coords

Fractional coordinates of each atom.

Type:

torch.Tensor, shape (B, max_atoms, 3)

mask

Boolean mask indicating valid atom entries.

Type:

torch.BoolTensor, shape (B, max_atoms)

weights

Atomic weights.

Type:

torch.Tensor, shape (B, max_atoms)

charges

Partial charges per atom.

Type:

torch.Tensor, shape (B, max_atoms)

__init__()

Methods

__init__()
count(value, /)	Return number of occurrences of value.
index(value[, start, stop])	Return first index of value.

Attributes

charges	Alias for field number 6
coords	Alias for field number 2
frac_coords	Alias for field number 3
labels	Alias for field number 0
mask	Alias for field number 4
symbols	Alias for field number 1
weights	Alias for field number 5

labels: List[List[str]]

Alias for field number 0

symbols: List[List[str]]

Alias for field number 1

coords: torch.Tensor

Alias for field number 2

frac_coords: torch.Tensor

Alias for field number 3

mask: torch.BoolTensor

Alias for field number 4

weights: torch.Tensor

Alias for field number 5

charges: torch.Tensor

Alias for field number 6

count(value, /)

Return number of occurrences of value.

index(value, start=0, stop=9223372036854775807, /)

Return first index of value.

Raises ValueError if the value is not present.