More static typing

MANIFEST.in

@@ -4,3 +4,6 @@ include propka.cfg
 
 include versioneer.py
 include propka/_version.py
+
+# Python type annotation declarations, see PEP-561
+include propka/py.typed

propka/atom.py

@@ -8,6 +8,7 @@
 
 import string
 from typing import cast, List, NoReturn, Optional, TYPE_CHECKING
+import warnings
 
 from propka.lib import make_tidy_atom_label
 from . import hybrid36
@@ -42,6 +43,43 @@
        :meth:`make_input_line` and :meth:`get_input_parameters` have been
        removed as reading/writing PROPKA input is no longer supported.
     """
+    group: Optional["Group"] = None
+    group_type: Optional[str] = None
+    cysteine_bridge: bool = False
+    residue: NoReturn = None  # type: ignore[assignment]
+    conformation_container: Optional["ConformationContainer"] = None
+    molecular_container: Optional["MolecularContainer"] = None
+    is_protonated: bool = False
+    steric_num_lone_pairs_set: bool = False
+    terminal: Optional[str] = None
+    charge: float = 0.0
+    charge_set: bool = False
+    steric_number: int = 0
+    number_of_lone_pairs: int = 0
+    number_of_protons_to_add: int = 0
+    num_pi_elec_2_3_bonds: int = 0
+    num_pi_elec_conj_2_3_bonds: int = 0
+    groups_extracted: bool = False
+
+    # PDB attributes
+    name: str = ''
+    numb: int = 0
+    x: float = 0.0
+    y: float = 0.0
+    z: float = 0.0
+    res_num: int = 0
+    res_name: str = ''
+    chain_id: str = 'A'
+    type: str = ''
+    occ: str = '1.0'
+    beta: str = '0.0'
+    element: str = ''
+    icode: str = ''
+
+    # ligand atom types
+    sybyl_type = ''
+    sybyl_assigned = False
+    marvin_pka = False
 
     def __init__(self, line: Optional[str] = None):
         """Initialize Atom object.
@@ -50,53 +88,17 @@
             line:  Line from a PDB file to set properties of atom.
         """
         self.number_of_bonded_elements: NoReturn = cast(NoReturn, {})  # FIXME unused?
-        self.group: Optional[Group] = None
-        self.group_type: Optional[str] = None
-        self.cysteine_bridge: bool = False
         self.bonded_atoms: List[Atom] = []
-        self.residue = None
-        self.conformation_container: Optional[ConformationContainer] = None
-        self.molecular_container: Optional[MolecularContainer] = None
-        self.is_protonated = False
-        self.steric_num_lone_pairs_set = False
-        self.terminal: Optional[str] = None
-        self.charge = 0.0
-        self.charge_set = False
-        self.steric_number = 0
-        self.number_of_lone_pairs = 0
-        self.number_of_protons_to_add = 0
-        self.num_pi_elec_2_3_bonds = 0
-        self.num_pi_elec_conj_2_3_bonds = 0
-        self.groups_extracted = 0
         self.set_properties(line)
         fmt = "{r.name:3s}{r.res_num:>4d}{r.chain_id:>2s}"
         self.residue_label = fmt.format(r=self)
 
-        # ligand atom types
-        self.sybyl_type = ''
-        self.sybyl_assigned = False
-        self.marvin_pka = False
-
     def set_properties(self, line: Optional[str]):
         """Line from PDB file to set properties of atom.
 
         Args:
             line:  PDB file line
         """
-        self.name = ''
-        self.numb = 0
-        self.x = 0.0
-        self.y = 0.0
-        self.z = 0.0
-        self.res_num = 0
-        self.res_name = ''
-        self.chain_id = 'A'
-        self.type = ''
-        self.occ = '1.0'
-        self.beta = '0.0'
-        self.element = ''
-        self.icode = ''
-
         if line:
             self.name = line[12:16].strip()
             self.numb = int(hybrid36.decode(line[6:11]))
@@ -183,9 +185,17 @@
                     return True
         return False
 
-    def set_property(self, numb=None, name=None, res_name=None, chain_id=None,
-                     res_num=None, x=None, y=None, z=None, occ=None,
-                     beta=None):
+    def set_property(self,
+                     numb: Optional[int] = None,
+                     name: Optional[str] = None,
+                     res_name: Optional[str] = None,
+                     chain_id: Optional[str] = None,
+                     res_num: Optional[int] = None,
+                     x: Optional[float] = None,
+                     y: Optional[float] = None,
+                     z: Optional[float] = None,
+                     occ: Optional[str] = None,
+                     beta: Optional[str] = None):
         """Set properties of the atom object.
 
         Args:
@@ -303,6 +313,7 @@
         Returns:
             String with PDB line.
         """
+        warnings.warn("only used by unused function")
         if numb is None:
             numb = self.numb
         if name is None:
@@ -343,11 +354,12 @@
         """Return an undefined-format string version of this atom."""
         return STR_FMT.format(r=self)
 
-    def set_residue(self, residue):
+    def set_residue(self, residue: NoReturn):
         """ Makes a reference to the parent residue
 
         Args:
             residue:  the parent residue
         """
+        raise NotImplementedError("unused")
         if self.residue is None:
             self.residue = residue

propka/bonds.py

@@ -93,6 +93,7 @@
         Args:
             protein:  the protein to search for bonds
         """
+        raise NotImplementedError("unused")
         _LOGGER.info('++++ Side chains ++++')
         # side chains
         for chain in protein.chains:
@@ -132,6 +133,7 @@
             cys1:  one of the cysteines to check
             cys1:  one of the cysteines to check
         """
+        raise NotImplementedError("unused")
         for atom1 in cys1.atoms:
             if atom1.name == 'SG':
                 for atom2 in cys2.atoms:

propka/conformation_container.py

@@ -6,7 +6,10 @@
 """
 import logging
 import functools
-from typing import Iterable, List, NoReturn, Optional, TYPE_CHECKING, Set
+from typing import Callable, Dict, Iterable, Iterator, List, NoReturn, Optional, TYPE_CHECKING, Set
+
+from propka.lib import Options
+from propka.version import Version
 
 if TYPE_CHECKING:
     from propka.atom import Atom
@@ -19,10 +22,13 @@
 from propka.determinants import set_backbone_determinants, set_ion_determinants
 from propka.determinants import set_determinants
 from propka.group import Group, is_group
+from propka.parameters import Parameters
 
 
 _LOGGER = logging.getLogger(__name__)
 
+CallableGroupToGroups = Callable[[Group], List[Group]]
+
 
 #: A large number that gets multipled with the integer obtained from applying
 #: :func:`ord` to the atom chain ID.  Used in calculating atom keys for
@@ -44,9 +50,9 @@
     """
 
     def __init__(self,
-                 name: str = '',
-                 parameters=None,
-                 molecular_container: Optional["MolecularContainer"] = None):
+                 name: str,
+                 parameters: Parameters,
+                 molecular_container: "MolecularContainer"):
         """Initialize conformation container.
 
         Args:
@@ -145,6 +151,7 @@
         Returns:
             a set of bonded atom groups
         """
+        assert self.parameters is not None
         res: Set[Group] = set()
         for bond_atom in atom.bonded_atoms:
             # skip the original atom
@@ -187,7 +194,7 @@
 
         # If --titrate_only option is set, make non-specified residues
         # un-titratable:
-        assert self.molecular_container is not None
+        assert self.molecular_container.options is not None
         titrate_only = self.molecular_container.options.titrate_only
         if titrate_only is not None:
             atom = group.atom
@@ -196,7 +203,7 @@
                 if group.residue_type == 'CYS':
                     group.exclude_cys_from_results = True
 
-    def calculate_pka(self, version, options):
+    def calculate_pka(self, version: Version, options: Options):
         """Calculate pKas for conformation container.
 
         Args:
@@ -272,7 +279,7 @@
         return penalised_labels
 
     @staticmethod
-    def share_determinants(groups):
+    def share_determinants(groups: Iterable[Group]):
         """Share sidechain, backbone, and Coloumb determinants between groups.
 
         Args:
@@ -282,7 +289,7 @@
         types = ['sidechain', 'backbone', 'coulomb']
         for type_ in types:
             # find maximum value for each determinant
-            max_dets = {}
+            max_dets: Dict[Group, float] = {}
             for group in groups:
                 for det in group.determinants[type_]:
                     # update max dets
@@ -298,7 +305,11 @@
                 for group in groups:
                     group.set_determinant(new_determinant, type_)
 
-    def get_coupled_systems(self, groups, get_coupled_groups):
+    def get_coupled_systems(
+        self,
+        groups: Iterable[Group],
+        get_coupled_groups: CallableGroupToGroups,
+    ) -> Iterator[Set[Group]]:
         """A generator that yields covalently coupled systems.
 
         Args:
@@ -310,15 +321,16 @@
         groups = set(groups)
         while len(groups) > 0:
             # extract a system of coupled groups ...
-            system = set()
+            system: Set[Group] = set()
             self.get_a_coupled_system_of_groups(
                 groups.pop(), system, get_coupled_groups)
             # ... and remove them from the list
             groups -= system
             yield system
 
-    def get_a_coupled_system_of_groups(self, new_group, coupled_groups,
-                                       get_coupled_groups):
+    def get_a_coupled_system_of_groups(self, new_group: Group,
+                                       coupled_groups: Set[Group],
+                                       get_coupled_groups: CallableGroupToGroups):
         """Set up coupled systems of groups.
 
         Args:
@@ -349,7 +361,7 @@
                                                   reference=reference)
         return ddg
 
-    def calculate_charge(self, parameters, ph=None):
+    def calculate_charge(self, parameters: Parameters, ph: float):
         """Calculate charge for folded and unfolded states.
 
         Args:
@@ -367,7 +379,7 @@
                                              state='folded')
         return unfolded, folded
 
-    def get_backbone_groups(self):
+    def get_backbone_groups(self) -> List[Group]:
         """Get backbone groups needed for the pKa calculations.
 
         Returns:

propka/coupled_groups.py

@@ -6,19 +6,20 @@
 """
 import logging
 import itertools
+from typing import Optional
 import propka.lib
 from propka.group import Group
 from propka.output import make_interaction_map
+from propka.parameters import Parameters
 
 
 _LOGGER = logging.getLogger(__name__)
 
 
 class NonCovalentlyCoupledGroups:
     """Groups that are coupled without covalent bonding."""
-    def __init__(self):
-        self.parameters = None
-        self.do_prot_stat = True
+    parameters: Optional[Parameters] = None
+    do_prot_stat = True
 
     def is_coupled_protonation_state_probability(self, group1, group2,
                                                  energy_method,
@@ -33,6 +34,7 @@ def is_coupled_protonation_state_probability(self, group1, group2,
         Returns:
             dictionary describing coupling
         """
+        assert self.parameters is not None
         # check if the interaction energy is high enough
         interaction_energy = max(self.get_interaction(group1, group2),
                                  self.get_interaction(group2, group1))
@@ -105,6 +107,7 @@ def get_pka_diff_factor(self, pka1, pka2):
         Returns:
             float value of scaling factor
         """
+        assert self.parameters is not None
         intrinsic_pka_diff = abs(pka1-pka2)
         res = 0.0
         if intrinsic_pka_diff <= self.parameters.max_intrinsic_pka_diff:
@@ -122,6 +125,7 @@ def get_free_energy_diff_factor(self, energy1, energy2):
         Returns:
             float value of scaling factor
         """
+        assert self.parameters is not None
         free_energy_diff = abs(energy1-energy2)
         res = 0.0
         if free_energy_diff <= self.parameters.max_free_energy_diff:
@@ -136,6 +140,7 @@ def get_interaction_factor(self, interaction_energy):
         Returns:
             float value of scaling factor
         """
+        assert self.parameters is not None
         res = 0.0
         interaction_energy = abs(interaction_energy)
         if interaction_energy >= self.parameters.min_interaction_energy:
@@ -260,7 +265,7 @@ def print_system(self, conformation, system):
         _LOGGER.info(swap_info)
 
     @staticmethod
-    def get_interaction(group1, group2, include_side_chain_hbs=True):
+    def get_interaction(group1: Group, group2: Group, include_side_chain_hbs=True):
         """Get interaction energy between two groups.
 
         Args: