o *j@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 functionalsoftmaxfloatZarangersumviewlen)rnum_bins bin_probsZ bin_widthZboundsZplddtru/var/www/html/Deteccion_Ine/venv/lib/python3.10/site-packages/modelscope/models/science/unifold/modules/confidence.pypredicted_lddt s &rbreakscCs@|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)rcatZ unsqueeze)rr bin_valuesrrrcompute_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!rrrcompute_predicted_aligned_error.sr$@ pae_logitsmax_binrcKsDtjjj|dd}tjd||d|jd}t||d}||dS)a?Computes aligned confidence metrics from logits. Args: logits: [num_res, num_res, num_bins] the logits output from PredictedAlignedErrorHead. breaks: [num_bins - 1] the error bin edges. Returns: aligned_confidence_probs: [num_res, num_res, num_bins] the predicted aligned error probabilities over bins for each residue pair. predicted_aligned_error: [num_res, num_res] the expected aligned distance error for each pair of residues. max_predicted_aligned_error: The maximum predicted error possible. rrrrZstepsr)r#r)Zaligned_error_probs_per_binpredicted_aligned_error)rrrrrlinspacerr$)r'r(rkwargsrr#r*rrrr*@sr*: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 rrxZd0rrsz7predicted_tm_score..tm_kernal..)max)nresZ clipped_nrr7r tm_kernals  z%predicted_tm_score..tm_kernalcs fddS)Ncs d|S)Nr rr5r/rrr8s z9predicted_tm_score..rmsd_kernal..rr<rr<r rmsd_kernals z'predicted_tm_score..rmsd_kernalrr)r:z*must provide asym_id for iptm calculation..T)r Zkeepdim)r index)rZnew_onesrrr+rr"rrrrZgatherr9indicesZsqueeze)r'r.r(rr/r0r1r,rr;r=Z bin_centersZprobsZ tm_per_binZpredicted_tm_termZ pair_maskZpair_residue_weightsZnormed_residue_maskZ per_alignmentZweightedretrrrpredicted_tm_scoreasD (rA)r%r&)Nr%r&r-NF)typingrrrrZTensorrr"r$intstrr*rboolrArrrrsZ   #