allow category in every spawn_child

lXtractor/chain/chain.py

@@ -518,6 +518,7 @@ def spawn_child(
         start: int,
         end: int,
         name: str | None = None,
+        category: str | None = None,
         *,
         subset_structures: bool = True,
         tolerate_failure: bool = False,
@@ -543,6 +544,8 @@ def spawn_child(
         :param start: Start coordinate.
         :param end: End coordinate.
         :param name: Name of a new chain.
+        :param category: Spawned child category. Any meaningful tag string that
+            could be used later to group similar children.
         :param subset_structures: If ``True``, subset each structure in
             :attr:`structures`. If ``False``, structures are not inherited.
         :param tolerate_failure: If ``True``, a failure to subset a structure
@@ -589,6 +592,7 @@ def subset_structure(structure: ChainStructure) -> ChainStructure | None:
                     start,
                     end,
                     name,
+                    category,
                     map_from=str_map_from,
                     map_closest=str_map_closest,
                     deep_copy=str_deep_copy,
@@ -623,6 +627,7 @@ def subset_structure(structure: ChainStructure) -> ChainStructure | None:
             start,
             end,
             name,
+            category,
             map_from=seq_map_from,
             map_closest=seq_map_closest,
             deep_copy=seq_deep_copy,

lXtractor/chain/sequence.py

@@ -835,6 +835,8 @@ def spawn_child(
         :param start: Start of the sub-sequence.
         :param end: End of the sub-sequence.
         :param name: Spawned child sequence's name.
+        :param category: Spawned child category. Any meaningful tag string that
+            could be used later to group similar children.
         :param map_from: Optionally, the map name the boundaries correspond to.
         :param map_closest: Map to closest `start`, `end` boundaries
             (see :meth:`map_boundaries`).

lXtractor/chain/structure.py

@@ -3,7 +3,6 @@
 import logging
 import typing as t
 from collections import abc
-from dataclasses import dataclass
 from pathlib import Path
 
 import numpy as np
@@ -34,17 +33,6 @@
 # TODO: subset and overlap with other structures/sequences
 
 
-@dataclass
-class PDB_Chain:
-    """
-    A container to hold the data of a single structural chain.
-    """
-
-    id: str
-    chain: str
-    structure: GenericStructure | None
-
-
 def _validate_chain(structure: GenericStructure):
     if structure.is_empty or structure.is_singleton:
         return
@@ -537,6 +525,7 @@ def spawn_child(
         start: int,
         end: int,
         name: str | None = None,
+        category: str | None = None,
         *,
         map_from: str | None = None,
         map_closest: bool = True,
@@ -553,6 +542,8 @@ def spawn_child(
         :param start: Start coordinate.
         :param end: End coordinate.
         :param name: The name of the spawned sub-structure.
+        :param category: Spawned child category. Any meaningful tag string that
+            could be used later to group similar children.
         :param map_from: Optionally, the map name the boundaries correspond to.
         :param map_closest: Map to closest `start`, `end` boundaries
             (see :meth:`map_boundaries`).
@@ -580,6 +571,7 @@ def spawn_child(
             start,
             end,
             name,
+            category,
             map_from=map_from,
             map_closest=map_closest,
             deep_copy=deep_copy,