Merge pull request #269 from nlesc-nano/constraints

ENH: Print the offending atoms whenever the ARMC constraint-resolver fails

FOX/armc/param_mapping.py

@@ -715,5 +715,9 @@ def apply_constraints(self, idx: Tup3, value: float, param_idx: int) -> None | C
 
             if ret is not None:
                 self.param[:] = param_backup
+                if exclude is not None:
+                    ret.atoms = self.param.loc[key, :].index.difference(exclude)
+                else:
+                    ret.atoms = self.param.loc[key, :].index
                 return ret
         return None

FOX/functions/charge_utils.py

@@ -16,7 +16,7 @@
 
 from itertools import chain
 from collections.abc import Hashable, Collection, Container
-from typing import SupportsFloat, TypeVar, Generic
+from typing import SupportsFloat, TypeVar, Any
 
 import numpy as np
 import pandas as pd
@@ -33,38 +33,55 @@
 class _StateDict(TypedDict):
     """A dictionary representing the keyword-only arguments of :exc:`ChargeError`."""
 
-    reference: None | float
-    value: None | float
-    tol: None | float
+    reference: float
+    value: float
+    tol: float
+    atoms: None | Collection[str]
 
 
-class ChargeError(ValueError, Generic[T]):
+class ChargeError(ValueError):
     """A :exc:`ValueError` subclass for charge-related errors."""
 
-    __slots__ = ('__weakref__', 'reference', 'value', 'tol')
+    __slots__ = ('__weakref__', 'reference', 'value', 'tol', 'atoms')
 
-    reference: None | float
-    value: None | float
-    tol: None | float
-    args: tuple[T, ...]
+    reference: float
+    value: float
+    tol: float
+    atoms: None | Collection[str]
 
     def __init__(
         self,
-        *args: T,
-        reference: None | SupportsFloat = None,
-        value: None | SupportsFloat = None,
-        tol: None | SupportsFloat = 0.001,
+        *args: Any,
+        reference: SupportsFloat = 0.0,
+        value: SupportsFloat = 0.0,
+        tol: SupportsFloat = 0.001,
+        atoms: None | Collection[str] = None,
     ) -> None:
         """Initialize an instance."""
         super().__init__(*args)
-        self.reference = float(reference) if reference is not None else None
-        self.value = float(value) if value is not None else None
-        self.tol = float(tol) if tol is not None else None
-
-    def __reduce__(self: ST) -> tuple[type[ST], tuple[T, ...], _StateDict]:
+        self.reference = float(reference)
+        self.value = float(value)
+        self.tol = float(tol)
+        self.atoms = atoms
+
+    def __str__(self) -> str:
+        if self.atoms is None:
+            return (
+                f"Failed to conserve the net charge: ref = {self.reference:.4f}; "
+                f"{self.value:.4f} != ref"
+            )
+        else:
+            atoms = "{" + ", ".join(sorted(self.atoms)) + "}"
+            return (
+                f"Failed to conserve the net charge when moving atoms {atoms}: "
+                f"ref = {self.reference:.4f}; {self.value:.4f} != ref"
+            )
+
+    def __reduce__(self: ST) -> tuple[type[ST], tuple[Any, ...], _StateDict]:
         """Helper for :mod:`pickle`."""
         cls = type(self)
-        kwargs = _StateDict(reference=self.reference, value=self.value, tol=self.tol)
+        kwargs = _StateDict(reference=self.reference, value=self.value,
+                            tol=self.tol, atoms=self.atoms)
         return cls, self.args, kwargs
 
     def __setstate__(self, state: _StateDict) -> None:
@@ -310,8 +327,4 @@ def _check_net_charge(
 
     if not condition:
         return
-
-    raise ChargeError(
-        f"Failed to conserve the net charge: ref = {net_charge:.4f}; {net_charge_new:.4f} != ref",
-        reference=net_charge, value=net_charge_new, tol=tolerance
-    )
+    raise ChargeError(reference=net_charge, value=net_charge_new, tol=tolerance)