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reformatted, docs fix, removed transorms
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Henry Isaacson committed Apr 25, 2024
1 parent f1a1258 commit 2e94b82
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Showing 4 changed files with 1 addition and 161 deletions.
25 changes: 0 additions & 25 deletions src/beignet/func/_molecular_dynamics/_space/__inverse_transform.py

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45 changes: 0 additions & 45 deletions src/beignet/func/_molecular_dynamics/_space/__transform.py

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11 changes: 1 addition & 10 deletions src/beignet/func/_molecular_dynamics/_space/_space.py
Original file line number Diff line number Diff line change
Expand Up @@ -8,9 +8,6 @@
import torch
from torch import Tensor

from .__inverse_transform import _inverse_transform
from .__transform import _transform
from ._transform import transform

T = TypeVar("T")

Expand Down Expand Up @@ -43,7 +40,7 @@ def space(
affine transformation, $T$, specified in one of three ways: a cube,
$L$; an orthorhombic unit cell, $[L_{x}, L_{y}, L_{z}]$; or a triclinic
cell, upper triangular matrix. If `parallelepiped` is `False`, must be
the edge lengths. If `None`, the simulation space has free boudnary
the edge lengths. If `None`, the simulation space has free boundary
conditions.
normalized : bool, default=True
Expand Down Expand Up @@ -110,7 +107,6 @@ def space(
dimensions = torch.tensor([dimensions])

if dimensions is None:

def _displacement_fn(
a: Tensor,
b: Tensor,
Expand Down Expand Up @@ -138,7 +134,6 @@ def _shift_fn(a: Tensor, b: Tensor, **_) -> Tensor:
inverse_transformation = _inverse_transform(dimensions)

if normalized:

def _displacement_fn(
a: Tensor,
b: Tensor,
Expand Down Expand Up @@ -176,7 +171,6 @@ def _displacement_fn(
return displacement

if remapped:

def _u(a: Tensor, b: Tensor) -> Tensor:
return torch.remainder(a + b, 1.0)

Expand Down Expand Up @@ -258,7 +252,6 @@ def _displacement_fn(
return displacement

if remapped:

def _u(a: Tensor, b: Tensor) -> Tensor:
return torch.remainder(a + b, 1.0)

Expand Down Expand Up @@ -315,11 +308,9 @@ def _displacement_fn(
return displacement

if remapped:

def _shift_fn(a: Tensor, b: Tensor, **_) -> Tensor:
return torch.remainder(a + b, dimensions)
else:

def _shift_fn(a: Tensor, b: Tensor, **_) -> Tensor:
return a + b

Expand Down
81 changes: 0 additions & 81 deletions src/beignet/func/_molecular_dynamics/_space/_transform.py

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