9iSSKJrJrJr SSKrS\R S\R 4SjrS\R 4SjrS\R S \R S\\R \R 44S jrSS \R S \ S \ S\\ \R 44Sjjr SS \R S\\R S \ S \ S\ S\\R S\ S\R 4Sjjrg))DictOptionalTupleN plddt_logitsreturnc |URSn[RRR UR 5SS9nSU- n[R "SU-SUURS9n[R"UUR"/S[URSS5-QURQ76-SS9nU$)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_widthboundsplddts t/var/www/html/land-doc-ocr/venv/lib/python3.13/site-packages/modelscope/models/science/unifold/modules/confidence.pypredicted_lddtr" s!!"%H##++L,>,>,@b+IIhI \\Io  "" $F II ++ JIOOCR$8 99 JV\\ J K  E LbreakscUSUS- nXS- -n[R"X"SU-RS5/SS9nU$)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. rrr r )rcat unsqueeze)r$r bin_valuess r!compute_bin_valuesr* sR !9vay D("JJB$)>(I(I"(MN "J r# bin_edgesrcF[U5n[R"X-SS9$)aCalculates expected aligned distance errors for every pair of residues. Args: alignment_confidence_breaks: [num_bins - 1] the error bin edges. aligned_distance_error_probs: [num_res, num_res, num_bins] the predicted probs for each error bin, for each pair of residues. Returns: predicted_aligned_error: [num_res, num_res] the expected aligned distance error for each pair of residues. max_predicted_aligned_error: The maximum predicted error possible. r r )r*rr)r+rr)s r!compute_predicted_aligned_errorr-.s"$I.J 99Y+ 44r# pae_logitsmax_binrc [RRRUR 5SS9n[R "SXS- UR S9n[UUS9nUUS.$)aComputes aligned confidence metrics from logits. Args: logits: [num_res, num_res, num_bins] the logits output from PredictedAlignedErrorHead. breaks: [num_bins - 1] the error bin edges. Returns: aligned_confidence_probs: [num_res, num_res, num_bins] the predicted aligned error probabilities over bins for each residue pair. predicted_aligned_error: [num_res, num_res] the expected aligned distance error for each pair of residues. max_predicted_aligned_error: The maximum predicted error possible. r r rrstepsr)r+r)aligned_error_probs_per_binpredicted_aligned_error)rrrrrlinspacerr-)r.r/rkwargsrr+r4s r!r4r4@sq$##++J,<,<,>B+GI 7a<1B1BDI> (1#: r#residue_weightsepsasym_id interfacec UR5nUcURURSS5n[R"SX#S- UR S9nSn Sn [ U5n [RRRUSS 9n U "URSS 9"U 5n [R"X-SS 9nURUR5nU(a!UcS 5eXS SS2S4US SSS24:g-nX-nUUSSS24USS2S4--nUUURSS S9-- n[R"UU-SS 9nUU-nURSURSS S9RS9RSS 9nU$)a=Computes predicted TM alignment or predicted interface TM alignment score. Args: logits: [num_res, num_res, num_bins] the logits output from PredictedAlignedErrorHead. breaks: [num_bins] the error bins. residue_weights: [num_res] the per residue weights to use for the expectation. asym_id: [num_res] the asymmetric unit ID - the chain ID. Only needed for ipTM calculation, i.e. when interface=True. interface: If True, interface predicted TM score is computed. Returns: ptm_score: The predicted TM alignment or the predicted iTM score. Nrrr1cD^[US5nSUS- S--S- mU4Sj$)Ngףp= ?gUUUUUU?g?c >SSUT- S--- $)Nr r&)xd0s r!7predicted_tm_score..tm_kernal..sq2vk 12r#)max)nres clipped_nrCs @r! tm_kernal%predicted_tm_score..tm_kernals,bM Y^y1 1C 722r#c^U4Sj$)Nc>SUT-- $)Nr rA)rBr8s r!rD9predicted_tm_score..rmsd_kernal..s q3wr#rA)r8s`r! rmsd_kernal'predicted_tm_score..rmsd_kernals ''r#r r )rGz*must provide asym_id for iptm calculation..T)r keepdim)r index)rnew_onesrrr5rr*rrrrgatherrFindicessqueeze)r.r7r/rr8r9r:r6r$rIrN bin_centersprobs tm_per_binpredicted_tm_term pair_maskpair_residue_weightsnormed_residue_mask per_alignmentweightedrets r!predicted_tm_scorer`as.!!#J$--j.>.>s.CD ^^ 7a<1B1BDF3 (%V,K HH   ' '  ' ;E 0 0 45kBJ %"4"=!**+<+B+BCI"P$PP"S!T\*gc4l.CCC "$a ?1d7#;;=. "&&2t&<<>II/2EE2NM.H    hllr+/#118  ::A'b'/ Jr#)@)Nrarbg:0yE>NF)typingrrrrTensorr"r*r-intstrr4rboolr`rAr#r!rhs7)( %,,. u|| 5||5||5 5<< %&5(    #u||  F/3&*> >ell+>> >  > ell # >> \\>r#