Refactor flat to dense conversion

alphabase/peptide/fragment.py

@@ -39,7 +39,7 @@ class Loss:
     NH3 = "NH3"
     LOSSH = "lossH"
     ADDH = "addH"
-    NONE = "none"
+    NONE = ""
 
 
 LOSS_MAPPING = {
@@ -732,11 +732,11 @@ def calc_fragment_mz_values_for_same_nAA(
             _mass[y_modloss == 0] = 0
         elif frag_type in FRAGMENT_TYPES:
             ref_ion = FRAGMENT_TYPES[frag_type].ref_ion
-            add_mass = FRAGMENT_TYPES[frag_type].add_mass
+            delta_mass = FRAGMENT_TYPES[frag_type].delta_mass
             if ref_ion == "b":
-                _mass = (b_mass + add_mass) / charge + MASS_PROTON
+                _mass = (b_mass + delta_mass) / charge + MASS_PROTON
             elif ref_ion == "y":
-                _mass = (y_mass + add_mass) / charge + MASS_PROTON
+                _mass = (y_mass + delta_mass) / charge + MASS_PROTON
             else:
                 raise KeyError(
                     f"ref_ion only allows `b` and `y`, but {ref_ion} is given"
@@ -1627,3 +1627,273 @@ def _calc_fragment_cardinality(
         )
 
     return pd.DataFrame(fragment_cardinality, columns=fragment_mz_df.columns)
+
+
+def _calc_column_indices(
+    fragment_df: pd.DataFrame,
+    charged_frag_types: list,
+) -> np.ndarray:
+    """
+    Calculate the column indices for a dense fragment matrix.
+    Columns are sorted according to `fragment.sort_charged_frag_types`
+
+    Parameters
+    ----------
+    fragment_df : pd.DataFrame
+        Flat fragment dataframe with columns 'type', 'loss_type', 'charge'
+
+    charged_frag_types : list
+        List of charged fragment types as generated by `fragment.get_charged_frag_types`
+
+    Returns
+    -------
+    np.ndarray
+        Column indices with shape (n_fragments,)
+    """
+    # features.LOSS_INVERSE but with separator '_' for non-empty values
+    _loss_inverse_separator = {
+        key: ("_" + value if value != "" else value)
+        for key, value in LOSS_MAPPING_INV.items()
+    }
+
+    sorted_charged_frag_types = sort_charged_frag_types(charged_frag_types)
+
+    # mapping of charged fragment types to indices
+    inverse_frag_type_mapping = dict(
+        zip(sorted_charged_frag_types, range(len(sorted_charged_frag_types)))
+    )
+
+    # mapping of fragment type, loss type, charge to a dense column name
+    frag_type_list = (
+        fragment_df["type"].map(SERIES_MAPPING_INV)
+        + fragment_df["loss_type"].map(_loss_inverse_separator)
+        + FRAGMENT_CHARGE_SEPARATOR
+        + fragment_df["charge"].astype(str)
+    )
+
+    # Convert to integer array, using -1 for any unmapped values
+    return (
+        frag_type_list.map(inverse_frag_type_mapping)
+        .fillna(-1)
+        .astype(np.int32)
+        .to_numpy()
+    )
+
+
+def _calc_row_indices(
+    precursor_naa: np.ndarray,
+    fragment_position: np.ndarray,
+    precursor_df_idx: np.ndarray,
+    fragment_df_idx: np.ndarray,
+    frag_start_idx: Union[None, np.ndarray] = None,
+    frag_stop_idx: Union[None, np.ndarray] = None,
+) -> tuple[np.ndarray, np.ndarray, np.ndarray]:
+    """
+    Calculate new start and stop index mapping for flat fragments.
+
+    Returns the vector of row indices for the dense fragment matrix, shape (n_fragments,)
+    and the new start and stop indices for the flat fragments, shape (n_precursors,)
+
+    Parameters
+    ----------
+    precursor_naa : np.ndarray
+        Array of precursor nAA values
+    fragment_position : np.ndarray
+        Array of fragment positions
+    precursor_df_idx : np.ndarray
+        Array of precursor indices
+    fragment_df_idx : np.ndarray
+        Array of fragment indices
+
+    Returns
+    -------
+    tuple[np.ndarray, np.ndarray, np.ndarray]
+        (row_indices, frag_start_idx, frag_stop_idx)
+    """
+    if len(fragment_position) != len(fragment_df_idx):
+        raise ValueError(
+            "fragment_position and fragment_df_idx must have the same length"
+        )
+
+    if len(precursor_naa) != len(precursor_df_idx):
+        raise ValueError("precursor_naa and precursor_df_idx must have the same length")
+
+    build_index = (frag_start_idx is None) or (frag_stop_idx is None)
+    if build_index:
+        frag_stop_idx = (precursor_naa - 1).cumsum()
+
+        # Start indices for each precursor is the accumlated nAA of the previous precursor and for the first precursor is 0
+        frag_start_idx = np.zeros_like(frag_stop_idx)
+        frag_start_idx[1:] = frag_stop_idx[
+            :-1
+        ]  # shift values right by 1, first element remains 0
+
+    else:
+        if (frag_start_idx is None) or (frag_stop_idx is None):
+            raise ValueError(
+                "frag_start_idx and frag_stop_idx must both be provided if one is provided"
+            )
+        elif len(frag_start_idx) != len(frag_stop_idx):
+            raise ValueError(
+                "frag_start_idx and frag_stop_idx must have the same length"
+            )
+
+    # Row indices of a fragment being the accumlated nAA of the precursor + fragment position -1
+    precursor_idx_to_accumulated_naa = dict(zip(precursor_df_idx, frag_start_idx))
+    # Convert numpy array to pandas Series for mapping
+    # This massively speeds up the mapping
+    row_indices = (
+        pd.Series(fragment_df_idx).map(
+            precursor_idx_to_accumulated_naa, na_action="ignore"
+        )
+    ).to_numpy() + fragment_position
+
+    # fill nan with -1 and cast to int32
+    row_indices[np.isnan(row_indices)] = -1
+    row_indices = row_indices.astype(np.int32)
+
+    return row_indices, frag_start_idx, frag_stop_idx
+
+
+def _start_stop_to_idx(precursor_df, fragment_df, index_column="precursor_idx"):
+    """
+    Convert start/stop indices to precursor and fragment indices.
+
+    Parameters
+    ----------
+    precursor_df : pd.DataFrame
+        DataFrame containing flat_frag_start_idx and flat_frag_stop_idx columns
+    fragment_df : pd.DataFrame
+        DataFrame containing fragment information
+    index_column : str, optional
+        Name of the index column to use, by default "precursor_idx"
+
+    Returns
+    -------
+    tuple
+        (precursor_df_idx, fragment_df_idx) - numpy arrays containing indices
+    """
+    # Handle empty DataFrames
+    if precursor_df.empty or fragment_df.empty:
+        return np.array([], dtype=np.int64), np.array([], dtype=np.int64)
+
+    # Sort precursor_df by 'flat_frag_start_idx'
+    precursor_df_sorted = (
+        precursor_df[["flat_frag_start_idx", "flat_frag_stop_idx"]]
+        .copy()
+        .reset_index(drop=True)
+        .sort_values("flat_frag_start_idx")
+    )
+
+    # Add precursor_idx to precursor_df as 0,1,2,3...
+    precursor_df_sorted[index_column] = np.arange(precursor_df_sorted.shape[0])
+
+    # Add precursor_idx to fragment_df
+    fragment_df_idx = np.repeat(
+        precursor_df_sorted[index_column].to_numpy(),
+        precursor_df_sorted["flat_frag_stop_idx"].to_numpy()
+        - precursor_df_sorted["flat_frag_start_idx"].to_numpy(),
+    )
+
+    if len(fragment_df_idx) != fragment_df.shape[0]:
+        raise ValueError(
+            f"Number of fragments {len(fragment_df_idx)} is not equal to the number of rows in fragment_df {fragment_df.shape[0]}"
+        )
+
+    # Restore original order of precursor_df
+    precursor_df_resorted = precursor_df_sorted.sort_index()
+    precursor_df_idx = precursor_df_resorted[index_column].to_numpy()
+
+    return precursor_df_idx, fragment_df_idx
+
+
+def _create_dense_matrices(
+    precursor_df: pd.DataFrame,
+    fragment_df: pd.DataFrame,
+    charged_frag_types: list,
+    flat_columns: Union[list, None] = None,
+) -> tuple[dict, np.ndarray, np.ndarray]:
+    """
+    Create dense matrices for fragment dataframes.
+
+    Parameters
+    ----------
+    precursor_df : pd.DataFrame
+        Precursor dataframe
+    fragment_df : pd.DataFrame
+        Fragment dataframe
+    charged_frag_types : list
+        List of charged fragment types
+    flat_columns : Union[list, None], optional
+        List of columns to create dense matrices for, by default ['intensity']
+        Add 'mz' to include observed m/z values, will overwrite any existing mz columns
+
+    Returns
+    -------
+    dict
+        Dictionary with dense matrices
+    np.ndarray
+        Start indices for the dense fragments
+    np.ndarray
+        Stop indices for the dense fragments
+    """
+
+    if flat_columns is None:
+        flat_columns = ["intensity"]
+
+    optional_columns = [
+        col
+        for col in ["precursor_idx", "flat_frag_start_idx", "flat_frag_stop_idx"]
+        if col in precursor_df.columns
+    ]
+    precursor_df_ = precursor_df[
+        ["sequence", "mods", "mod_sites", "charge", "nAA"] + optional_columns
+    ].copy()
+    fragment_mz_df = create_fragment_mz_dataframe(
+        precursor_df_,
+        charged_frag_types,
+    )
+
+    if ("precursor_idx" in precursor_df_.columns) and (
+        "precursor_idx" in fragment_df.columns
+    ):
+        precursor_df_idx = precursor_df_["precursor_idx"]
+        fragment_df_idx = fragment_df["precursor_idx"]
+
+    elif ("flat_frag_start_idx" in precursor_df_.columns) and (
+        "flat_frag_stop_idx" in precursor_df_.columns
+    ):
+        precursor_df_idx, fragment_df_idx = _start_stop_to_idx(
+            precursor_df_, fragment_df
+        )
+
+    else:
+        raise ValueError(
+            "Mapping of fragment indices to precursor indices failed, no 'precursor_idx' or 'flat_frag_start_idx' and 'flat_frag_stop_idx' columns found."
+        )
+
+    column_indices = _calc_column_indices(fragment_df, charged_frag_types)
+    row_indices, frag_start_idx, frag_stop_idx = _calc_row_indices(
+        precursor_df_["nAA"].to_numpy(),
+        fragment_df["position"].to_numpy(),
+        precursor_df_idx,
+        fragment_df_idx,
+        precursor_df_["frag_start_idx"].to_numpy(),
+        precursor_df_["frag_stop_idx"].to_numpy(),
+    )
+
+    # remove all fragments that could not be mapped to a column
+    match_mask = (column_indices != -1) & (row_indices != -1)
+    column_indices = column_indices[match_mask]
+    row_indices = row_indices[match_mask]
+
+    # create a dictionary with the mz matrix and the flat columns
+    df_collection = {"mz": fragment_mz_df}
+    for column_name in flat_columns:
+        matrix = np.zeros_like(fragment_mz_df.values, dtype=PEAK_INTENSITY_DTYPE)
+        matrix[row_indices, column_indices] = fragment_df[column_name].values[
+            match_mask
+        ]
+        df_collection[column_name] = pd.DataFrame(matrix, columns=charged_frag_types)
+
+    return df_collection, frag_start_idx, frag_stop_idx