o ߥi@sddlmZmZmZddlZdejdejfddZdejfdd Zd ejd ejdeejejffd d Z  ddejde de dee ejffddZ      ddejdeejde de de deejde dejfddZdS))DictOptionalTupleN plddt_logitsreturnc Csz|jd}tjjj|dd}d|}tjd|d||jd}tj||j gdt |jdd|jRdd}|S)zComputes per-residue pLDDT from logits. Args: logits: [num_res, num_bins] output from the PredictedLDDTHead. Returns: plddt: [num_res] per-residue pLDDT. dim?g?)startendstepdevice)N) shapetorchnn functionalsoftmaxfloatarangersumviewlen)rnum_bins bin_probs bin_widthboundsplddtrh/home/ubuntu/.local/lib/python3.10/site-packages/modelscope/models/science/unifold/modules/confidence.pypredicted_lddt s &r!breakscCs@|d|d}||d}tj||d|dgdd}|S)zGets the bin centers from the bin edges. Args: breaks: [num_bins - 1] the error bin edges. Returns: bin_centers: [num_bins] the error bin centers. rrrr)rcat unsqueeze)r"r bin_valuesrrr compute_bin_values s  r' bin_edgesrcCst|}tj||ddS)aCalculates expected aligned distance errors for every pair of residues. Args: alignment_confidence_breaks: [num_bins - 1] the error bin edges. aligned_distance_error_probs: [num_res, num_res, num_bins] the predicted probs for each error bin, for each pair of residues. Returns: predicted_aligned_error: [num_res, num_res] the expected aligned distance error for each pair of residues. max_predicted_aligned_error: The maximum predicted error possible. rr)r'rr)r(rr&rrr compute_predicted_aligned_error.sr)@ pae_logitsmax_binrcKsDtjjj|dd}tjd||d|jd}t||d}||dS)a?Computes aligned confidence metrics from logits. Args: logits: [num_res, num_res, num_bins] the logits output from PredictedAlignedErrorHead. breaks: [num_bins - 1] the error bin edges. Returns: aligned_confidence_probs: [num_res, num_res, num_bins] the predicted aligned error probabilities over bins for each residue pair. predicted_aligned_error: [num_res, num_res] the expected aligned distance error for each pair of residues. max_predicted_aligned_error: The maximum predicted error possible. rrrrstepsr)r(r)aligned_error_probs_per_binpredicted_aligned_error)rrrrrlinspacerr))r,r-rkwargsrr(r1rrr r1@sr1:0yE>Fresidue_weightsepsasym_id interfacecKsV|}|dur||jdd}tjd||d|jd}dd} dd } t|} tjjj |d d } | |jdd | } tj | | d d }||j}|rj|dusVJd ||ddddf|ddddfk9}||9}||dddf|dddf}|||j d dd}tj ||d d }||}|j d |j d ddj djd d }|S)amComputes predicted TM alignment or predicted interface TM alignment score. Args: logits: [num_res, num_res, num_bins] the logits output from PredictedAlignedErrorHead. breaks: [num_bins] the error bins. residue_weights: [num_res] the per residue weights to use for the expectation. asym_id: [num_res] the asymmetric unit ID - the chain ID. Only needed for ipTM calculation, i.e. when interface=True. interface: If True, interface predicted TM score is computed. Returns: ptm_score: The predicted TM alignment or the predicted iTM score. Nrrr.cs*t|d}d|dddfddS)Ngףp= ?gUUUUUU?g?csdd|dS)Nr r#rxd0rr sz7predicted_tm_score..tm_kernal..)max)nres clipped_nrr>r tm_kernals  z%predicted_tm_score..tm_kernalcs fddS)Ncs d|S)Nr rr<r6rr r@s z9predicted_tm_score..rmsd_kernal..rrErrEr rmsd_kernals z'predicted_tm_score..rmsd_kernalrr)rBz*must provide asym_id for iptm calculation..T)r keepdim)r index)rnew_onesrrr2rr'rrrrgatherrAindicessqueeze)r,r5r-rr6r7r8r3r"rDrF bin_centersprobs tm_per_binpredicted_tm_term pair_maskpair_residue_weightsnormed_residue_mask per_alignmentweightedretrrr predicted_tm_scoreasD (rW)r*r+)Nr*r+r4NF)typingrrrrTensorr!r'r)intstrr1rboolrWrrrr sZ   #