Merge pull request #210 from timodonnell/remove-chains-missing-data

Drop chains that are missing (structure) data in training

openfold/data/data_modules.py

@@ -28,6 +28,7 @@ class OpenFoldSingleDataset(torch.utils.data.Dataset):
         template_mmcif_dir: str,
         max_template_date: str,
         config: mlc.ConfigDict,
+        chain_data_cache_path: Optional[str] = None,
         kalign_binary_path: str = '/usr/bin/kalign',
         max_template_hits: int = 4,
         obsolete_pdbs_file_path: Optional[str] = None,
@@ -56,6 +57,9 @@ class OpenFoldSingleDataset(torch.utils.data.Dataset):
                     Path to a directory containing template mmCIF files.
                 config:
                     A dataset config object. See openfold.config
+                chain_data_cache_path:
+                    Path to cache of data_dir generated by
+                    scripts/generate_chain_data_cache.py
                 kalign_binary_path:
                     Path to kalign binary.
                 max_template_hits:
@@ -80,6 +84,13 @@ class OpenFoldSingleDataset(torch.utils.data.Dataset):
         """
         super(OpenFoldSingleDataset, self).__init__()
         self.data_dir = data_dir
+
+        self.chain_data_cache = None
+        if chain_data_cache_path is not None:
+            with open(chain_data_cache_path, "r") as fp:
+                self.chain_data_cache = json.load(fp)
+            assert isinstance(self.chain_data_cache, dict)
+
         self.alignment_dir = alignment_dir
         self.config = config
         self.treat_pdb_as_distillation = treat_pdb_as_distillation
@@ -109,7 +120,32 @@ class OpenFoldSingleDataset(torch.utils.data.Dataset):
             with open(filter_path, "r") as f:
                 chains_to_include = set([l.strip() for l in f.readlines()])
 
-            self._chain_ids = [c for c in self._chain_ids if c in chains_to_include]
+            self._chain_ids = [
+                c for c in self._chain_ids if c in chains_to_include
+            ]
+
+        if self.chain_data_cache is not None:
+            # Filter to include only chains where we have structure data
+            # (entries in chain_data_cache)
+            original_chain_ids = self._chain_ids
+            self._chain_ids = [
+                c for c in self._chain_ids if c in self.chain_data_cache
+            ]
+            if len(self._chain_ids) < len(original_chain_ids):
+                missing = [
+                    c for c in original_chain_ids
+                    if c not in self.chain_data_cache
+                ]
+                max_to_print = 10
+                missing_examples = ", ".join(missing[:max_to_print])
+                if len(missing) > max_to_print:
+                    missing_examples += ", ..."
+                logging.warning(
+                    "Removing %d alignment entries (%s) with no corresponding "
+                    "entries in chain_data_cache (%s).",
+                    len(missing),
+                    missing_examples,
+                    chain_data_cache_path)
        
         self._chain_id_to_idx_dict = {
             chain: i for i, chain in enumerate(self._chain_ids)
@@ -234,7 +270,10 @@ class OpenFoldSingleDataset(torch.utils.data.Dataset):
             data, self.mode 
         )
 
-        feats["batch_idx"] = torch.tensor([idx for _ in range(feats["aatype"].shape[-1])], dtype=torch.int64, device=feats["aatype"].device)
+        feats["batch_idx"] = torch.tensor(
+            [idx for _ in range(feats["aatype"].shape[-1])],
+            dtype=torch.int64,
+            device=feats["aatype"].device)
 
         return feats
 
@@ -297,7 +336,6 @@ class OpenFoldDataset(torch.utils.data.Dataset):
         datasets: Sequence[OpenFoldSingleDataset],
         probabilities: Sequence[int],
         epoch_len: int,
-        chain_data_cache_paths: List[str],
         generator: torch.Generator = None,
         _roll_at_init: bool = True,
     ):
@@ -306,11 +344,6 @@ class OpenFoldDataset(torch.utils.data.Dataset):
         self.epoch_len = epoch_len
         self.generator = generator
 
-        self.chain_data_caches = []
-        for path in chain_data_cache_paths:
-            with open(path, "r") as fp:
-                self.chain_data_caches.append(json.load(fp))
-
         def looped_shuffled_dataset_idx(dataset_len):
             while True:
                 # Uniformly shuffle each dataset's indices
@@ -328,7 +361,7 @@ class OpenFoldDataset(torch.utils.data.Dataset):
             max_cache_len = int(epoch_len * probabilities[dataset_idx])
             dataset = self.datasets[dataset_idx]
             idx_iter = looped_shuffled_dataset_idx(len(dataset))
-            chain_data_cache = self.chain_data_caches[dataset_idx]
+            chain_data_cache = dataset.chain_data_cache
             while True:
                 weights = []
                 idx = []
@@ -591,6 +624,7 @@ class OpenFoldDataModule(pl.LightningDataModule):
         if(self.training_mode):
             train_dataset = dataset_gen(
                 data_dir=self.train_data_dir,
+                chain_data_cache_path=self.train_chain_data_cache_path,
                 alignment_dir=self.train_alignment_dir,
                 filter_path=self.train_filter_path,
                 max_template_hits=self.config.train.max_template_hits,
@@ -605,6 +639,7 @@ class OpenFoldDataModule(pl.LightningDataModule):
             if(self.distillation_data_dir is not None):
                 distillation_dataset = dataset_gen(
                     data_dir=self.distillation_data_dir,
+                    chain_data_cache_path=self.distillation_chain_data_cache_path,
                     alignment_dir=self.distillation_alignment_dir,
                     filter_path=self.distillation_filter_path,
                     max_template_hits=self.config.train.max_template_hits,
@@ -620,16 +655,9 @@ class OpenFoldDataModule(pl.LightningDataModule):
                 datasets = [train_dataset, distillation_dataset]
                 d_prob = self.config.train.distillation_prob
                 probabilities = [1. - d_prob, d_prob]
-                chain_data_cache_paths = [
-                    self.train_chain_data_cache_path,
-                    self.distillation_chain_data_cache_path,
-                ]
             else:
                 datasets = [train_dataset]
                 probabilities = [1.]
-                chain_data_cache_paths = [
-                    self.train_chain_data_cache_path,
-                ]
 
             generator = None
             if(self.batch_seed is not None):
@@ -640,7 +668,6 @@ class OpenFoldDataModule(pl.LightningDataModule):
                 datasets=datasets,
                 probabilities=probabilities,
                 epoch_len=self.train_epoch_len,
-                chain_data_cache_paths=chain_data_cache_paths,
                 generator=generator,
                 _roll_at_init=False,
             )