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)):