import torch import torch.nn.functional as F def get_consecutive_flag(chain_nb, res_nb, mask): """ Args: chain_nb, res_nb Returns: consec: A flag tensor indicating whether residue-i is connected to residue-(i+1), BoolTensor, (B, L-1)[b, i]. """ d_res_nb = (res_nb[:, 1:] - res_nb[:, :-1]).abs() # (B, L-1) same_chain = (chain_nb[:, 1:] == chain_nb[:, :-1]) consec = torch.logical_and(d_res_nb == 1, same_chain) consec = torch.logical_and(consec, mask[:, :-1]) return consec def get_terminus_flag(chain_nb, res_nb, mask): consec = get_consecutive_flag(chain_nb, res_nb, mask) N_term_flag = F.pad(torch.logical_not(consec), pad=(1, 0), value=1) C_term_flag = F.pad(torch.logical_not(consec), pad=(0, 1), value=1) return N_term_flag, C_term_flag