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fix L_s

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This commit is contained in:
Rohith Krishna
2022-07-13 14:22:40 -07:00
parent 13edef80c3
commit f9f7c5365e
2 changed files with 8 additions and 8 deletions
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2
RF2_allatom/data_loader.py
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@@ -1269,7 +1269,7 @@ def loader_na_complex(item, Ls, params, native_NA_frac=0.25, negative=False, pic
chain_idx[Ls[0]:, Ls[0]:] = 1 # fd - "negatives" still predict DNA double helix
bond_feats = torch.zeros((sum(Ls), sum(Ls))).long()
bond_feats[:Ls[0], :Ls[0]] = get_protein_bond_feats(L_s[0])
bond_feats[Ls[0]:, Ls[0]:] = get_protein_bond_feats(sum(L_s[1:]))
bond_feats[Ls[0]:, Ls[0]:] = get_protein_bond_feats(sum(Ls[1:]))
init = torch.cat((
INIT_CRDS.reshape(1, NTOTAL, 3).repeat(Ls[0], 1, 1),

14
RF2_allatom/train_multi_EMA.py
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@@ -764,13 +764,13 @@ class Trainer():
valid_tot, valid_loss, valid_acc = self.valid_pdb_cycle(ddp_model, valid_pdb_loader, rank, gpu, world_size, epoch)
#_, _, _ = self.valid_pdb_cycle(ddp_model, valid_homo_loader, rank, gpu, world_size, epoch, header="Homo")
#_, _, _ = self.valid_ppi_cycle(ddp_model, valid_compl_loader, valid_neg_loader, rank, gpu, world_size, epoch, report_interface=True)
_, _, _ = self.valid_ppi_cycle(
ddp_model, valid_na_compl_loader, valid_na_neg_loader,
rank, gpu, world_size, epoch, header="NA", report_interface=False)
_, _, _ = self.valid_ppi_cycle(
ddp_model, valid_na_from_scratch_compl_loader, valid_na_from_scratch_neg_loader,
rank, gpu, world_size, epoch, header="NAfs", report_interface=False)
_,_,_ = self.valid_pdb_cycle(ddp_model, valid_rna_loader, rank, gpu, world_size, epoch, header="RNA")
# _, _, _ = self.valid_ppi_cycle(
# ddp_model, valid_na_compl_loader, valid_na_neg_loader,
# rank, gpu, world_size, epoch, header="NA", report_interface=False)
# _, _, _ = self.valid_ppi_cycle(
# ddp_model, valid_na_from_scratch_compl_loader, valid_na_from_scratch_neg_loader,
# rank, gpu, world_size, epoch, header="NAfs", report_interface=False)
# _,_,_ = self.valid_pdb_cycle(ddp_model, valid_rna_loader, rank, gpu, world_size, epoch, header="RNA")
_,_,_ = self.valid_pdb_cycle(ddp_model, valid_sm_compl_loader, rank, gpu, world_size, epoch, header="SM Compl")
if rank == 0: # save model