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Format code with black and isort
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deepsource-autofix[bot] authored Jul 9, 2021
1 parent 5b397d2 commit cece6a2
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Showing 2 changed files with 24 additions and 14 deletions.
29 changes: 18 additions & 11 deletions sim_volumes.py
Original file line number Diff line number Diff line change
@@ -1,13 +1,13 @@
"""Generate 3D map of molecules."""

import numpy as np
import coords

import coords

PARTICULES = np.asarray([[1, 0, 0, 3], [0, 8, 0, 5], [0, 0, 7, 9]])
N_VOLUMES = 2000
VOL_SIZE = 64
NAME = '4_points_3d'
NAME = "4_points_3d"
CENTER = 2


Expand Down Expand Up @@ -36,10 +36,18 @@ def modify_weight(points, volume, vol_size, center):
for i in range(vol_size):
for j in range(vol_size):
for k in range(vol_size):
volume[i][j][k] += np.exp(-np.linalg.norm(
[i/center-vol_size/center/2, j/center -
vol_size/center/2, k/center-vol_size/center/2] -
point)**2/2)
volume[i][j][k] += np.exp(
-np.linalg.norm(
[
i / center - vol_size / center / 2,
j / center - vol_size / center / 2,
k / center - vol_size / center / 2,
]
- point
)
** 2
/ 2
)
return volume


Expand Down Expand Up @@ -69,7 +77,7 @@ def simulate_volumes(particules, n_volumes, vol_size, center=2):
rots, qs = coords.uniform_rotations(n_volumes)
volumes = np.zeros((n_volumes,) + (vol_size,) * 3)
for idx in range(n_volumes):
if idx % (n_volumes/10) == 0:
if idx % (n_volumes / 10) == 0:
print(idx)
points = rots[idx].dot(particules)
volumes[idx] = modify_weight(points, volumes[idx], vol_size, center)
Expand Down Expand Up @@ -109,9 +117,8 @@ def save_volume(particules, n_volumes, vol_size, main_dir, name, center=2):
>>>import coords
_ = save_volume(PARTICULES,N_VOLUMES,VOL_SIZE, dir, NAME, CENTER)
"""
volumes, labels = simulate_volumes(
particules, n_volumes, vol_size, center)
np.save(main_dir + name + '_molecules.npy', volumes)
np.save(main_dir + name + '_labels.npy', volumes)
volumes, labels = simulate_volumes(particules, n_volumes, vol_size, center)
np.save(main_dir + name + "_molecules.npy", volumes)
np.save(main_dir + name + "_labels.npy", volumes)

return volumes, labels
9 changes: 6 additions & 3 deletions test_sim_volumes.py
Original file line number Diff line number Diff line change
@@ -1,7 +1,9 @@
"""Test sim_volumes."""
import numpy as np
import os

import numpy as np
import torch

import sim_volumes as sv

os.environ["KMP_DUPLICATE_LIB_OK"] = "TRUE"
Expand All @@ -26,7 +28,7 @@ def test_simulate_volumes(self):
volumes, qs = sv.simulate_volumes(particules, n_volumes, vol_size)
assert volumes.shape == (1, 64, 64, 64)
assert len(qs) == 1
assert qs[0][0] == '['
assert qs[0][0] == "["

@staticmethod
def test_save_volume(self):
Expand All @@ -36,5 +38,6 @@ def test_save_volume(self):
main_dir = ""
name = "2particules"
volumes, qs = sv.save_volume(
particules, n_volumes, vol_size, main_dir, name, center=2)
particules, n_volumes, vol_size, main_dir, name, center=2
)
assert volumes.shape == (1, 64, 64, 64)

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