swap ca cb channels

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "aposteriori"
-version = "2.2.0"
+version = "2.3.0"
 requires-python = ">= 3.8"
 readme = "README.md"
 dependencies = [
@@ -16,4 +16,4 @@ dependencies = [
     ]
 
 [project.scripts]
-make-frame-dataset = "aposteriori.data_prep.cli:cli"
+make-frame-dataset = "aposteriori.data_prep.cli:cli"

setup.py

@@ -5,7 +5,7 @@
 
 setup(
     name="aposteriori",
-    version="2.2.0",
+    version="2.3.0",
     author="Wells Wood Research Group",
     author_email="[email protected]",
     description="A library for the voxelization of protein structures for protein design.",

src/aposteriori/config.py

@@ -3,7 +3,7 @@
 from ampal.data import ELEMENT_DATA
 
 # Config paths
-MAKE_FRAME_DATASET_VER = "2.2.0"
+MAKE_FRAME_DATASET_VER = "2.3.0"
 PROJECT_ROOT_DIR = pathlib.Path(__file__).parent
 DATA_FOLDER = PROJECT_ROOT_DIR / "data"
 DATA_FOLDER.mkdir(parents=True, exist_ok=True)

src/aposteriori/data_prep/cli.py

@@ -113,11 +113,23 @@
 @click.option(
     "-ae",
     "--atom_encoder",
-    type=click.Choice(["CNO", "CNOCB", "CNOCBCA", "CNOCBCAQ", "CNOCBCAP"]),
+    type=click.Choice(
+        [
+            "CNO",
+            "CNOCB",
+            "CNOCACB",
+            "CNOCBCA",
+            "CNOCACBQ",
+            "CNOCBCAQ",
+            "CNOCACBP",
+            "CNOCBCAP",
+        ]
+    ),
     default="CNO",
     required=True,
     help=(
-        "Encodes atoms in different channels, depending on atom types. Default is CNO, other options are ´CNOCB´ and `CNOCBCA` to encode the Cb or Cb and Ca in different channels respectively."
+        "Encodes atoms in different channels, depending on atom types. Default is CNO, other options are ´CNOCB´ and `CNOCACB` to encode the Cb or Cb and Ca in different channels respectively. "
+        "Charged and polar versions can be used with CNOCACBQ and CNOCACBP respectively."
     ),
 )
 @click.option(
@@ -262,25 +274,32 @@ def cli(
                 f"{structure_file_folder} file not found. Did you specify the -d argument for the download file? If so, check your spelling."
             )
             sys.exit()
-    # Create Codec:
-    if atom_encoder == "CNO":
-        codec = Codec.CNO()
-    elif atom_encoder == "CNOCB":
-        codec = Codec.CNOCB()
-    elif atom_encoder == "CNOCBCA":
-        codec = Codec.CNOCBCA()
-    elif atom_encoder == "CNOCBCAQ":
-        codec = Codec.CNOCBCAQ()
-    elif atom_encoder == "CNOCBCAP":
-        codec = Codec.CNOCBCAP()
-    else:
-        assert atom_encoder in [
-            "CNO",
-            "CNOCB",
-            "CNOCBCA",
-            "CNOCBCAQ",
-            "CNOCBCAP",
-        ], f"Expected encoder to be CNO, CNOCB, CNOCBCA, CNOCBCAQ, CNOCBCAP, but got {atom_encoder}"
+    # Mapping of current atom encoders to their corresponding Codec classes
+    current_codec_mapping = {
+        "CNO": Codec.CNO,
+        "CNOCB": Codec.CNOCB,
+        "CNOCACB": Codec.CNOCACB,
+        "CNOCACBQ": Codec.CNOCACBQ,
+        "CNOCACBP": Codec.CNOCACBP,
+    }
+
+    # List of deprecated encodings and their replacements
+    deprecated_encodings = {
+        "CNOCBCA": "CNOCACB",
+        "CNOCBCAQ": "CNOCACBQ",
+        "CNOCBCAP": "CNOCACBP",
+    }
+
+    # Create Codec based on atom_encoder
+    if atom_encoder in current_codec_mapping:
+        codec = current_codec_mapping[atom_encoder]()
+    elif atom_encoder in deprecated_encodings:
+        replacement = deprecated_encodings[atom_encoder]
+        codec = current_codec_mapping[replacement]()
+        warnings.warn(
+            f"{atom_encoder} encoding is deprecated and will be removed in future versions, "
+            f"atoms will be encoded as {replacement}"
+        )
 
     make_frame_dataset(
         structure_files=structure_files,

src/aposteriori/data_prep/create_frame_data_set.py

@@ -100,16 +100,16 @@ def CNOCB(cls):
         return cls(["C", "N", "O", "CB"])
 
     @classmethod
-    def CNOCBCA(cls):
-        return cls(["C", "N", "O", "CB", "CA"])
+    def CNOCACB(cls):
+        return cls(["C", "N", "O", "CA", "CB"])
 
     @classmethod
-    def CNOCBCAQ(cls):
-        return cls(["C", "N", "O", "CB", "CA", "Q"])
+    def CNOCACBQ(cls):
+        return cls(["C", "N", "O", "CA", "CB", "Q"])
 
     @classmethod
-    def CNOCBCAP(cls):
-        return cls(["C", "N", "O", "CB", "CA", "P"])
+    def CNOCACBP(cls):
+        return cls(["C", "N", "O", "CA", "CB", "P"])
 
     def encode_atom(self, atom_label: str) -> np.ndarray:
         """
@@ -726,13 +726,13 @@ def create_residue_frame(
     # Check whether central atom is C:
     if "CA" in codec.atomic_labels:
         if voxels_as_gaussian:
-            np.testing.assert_array_less(frame[centre, centre, centre][4], 1)
+            np.testing.assert_array_less(frame[centre, centre, centre][3], 1)
             assert (
-                0 < frame[centre, centre, centre][4] <= 1
+                0 < frame[centre, centre, centre][3] <= 1
             ), f"The central atom value should be between 0 and 1 but was {frame[centre, centre, centre][4]}"
         else:
             assert (
-                frame[centre, centre, centre][4] == 1
+                frame[centre, centre, centre][3] == 1
             ), f"The central atom should be Carbon, but it is {frame[centre, centre, centre]}."
     else:
         if voxels_as_gaussian:

tests/test_create_frame_data_set.py

@@ -370,7 +370,7 @@ def test_make_frame_dataset_as_gaussian_cnocacbq():
     test_file = TEST_DATA_DIR / "1ubq.pdb"
     frame_edge_length = 18.0
     voxels_per_side = 31
-    codec = cfds.Codec.CNOCBCAQ()
+    codec = cfds.Codec.CNOCACBQ()
     ampal_1ubq = ampal.load_pdb(str(test_file))
     ampal_1ubq2 = ampal.load_pdb(str(test_file))
 
@@ -437,7 +437,7 @@ def test_make_frame_dataset_as_gaussian_cnocacbp():
     test_file = TEST_DATA_DIR / "1ubq.pdb"
     frame_edge_length = 18.0
     voxels_per_side = 31
-    codec = cfds.Codec.CNOCBCAP()
+    codec = cfds.Codec.CNOCACBP()
 
     ampal_1ubq = ampal.load_pdb(str(test_file))
     ampal_1ubq2 = ampal.load_pdb(str(test_file))
@@ -544,7 +544,7 @@ def test_cb_atom_filter(residue_number: int):
 def test_add_gaussian_at_position():
     main_matrix = np.zeros((5, 5, 5, 5), dtype=np.float)
     modifiers_triple = (0, 0, 0)
-    codec = cfds.Codec.CNOCBCA()
+    codec = cfds.Codec.CNOCACB()
 
     secondary_matrix, atom_idx = codec.encode_gaussian_atom("C", modifiers_triple)
     atom_coord = (1, 1, 1)