restarts=1,
random_state=0,
steric=False,
lr=0.05,
momentum=0.5)
###################################
# %%
s = Structure('1vmgA00',
'../../steps/test_predictions/1vmgA00.pred.pt',
normal=True,
random_state=0)
# %%
with torch.no_grad():
dc = s.G(True)
distance_map = torch.zeros((len(s.seq), len(s.seq)))
for i in range(len(s.seq) - 1):
for j in range(i + 1, len(s.seq)):
distance_map[i, j] = torch.sqrt(torch.sum((dc[i] - dc[j])**2))
# %%
C_vdW = 1.7
def steric_repulsion(dmap):
sr = 0
d = ((C_vdW**2 - dmap**2)**2) / C_vdW
for i in range(len(dmap) - 1):
for j in range(i + 1, len(dmap)):
