Merge pull request #229 from nlesc-nano/volume

BUG: Fixed an issue wherein the mean pair-density was computed using lattice vectors in non-periodic calculations

FOX/classes/multi_mol.py

@@ -1333,18 +1333,12 @@ def init_rdf(
                 raise TypeError("cannot perform periodic calculations if the "
                                 "molecules `lattice` is None")
             lattice_ar = self.lattice if self.lattice.ndim == 2 else self.lattice[m_subset]
+            volume = lattice_to_volume(lattice_ar)
         else:
+            volume = None
             lattice_ar = _GetNone()
             periodic_ar = np.arange(3, dtype=np.int64)
 
-        # Identify the volume occupied by the system
-        if self.lattice is None:
-            volume = None
-        else:
-            volume = lattice_to_volume(
-                self.lattice if self.lattice.ndim == 2 else self.lattice[m_subset]
-            )
-
         # Fill the dataframe with RDF's, averaged over all conformations in this instance
         n_mol = len(m_self)
         for key, (i, j) in atom_pairs.items():

tests/test_multi_mol.py

@@ -8,7 +8,7 @@
 from os.path import join
 from pathlib import Path
 from itertools import chain, combinations
-from typing import Mapping, Any, Type, Set, Iterable, Callable
+from typing import Mapping, Any, Type, Set, Sequence, Callable
 
 import pytest
 import yaml
@@ -202,7 +202,7 @@ def test_passes(self, kwargs: Mapping[str, Any], filename: str) -> None:
         chain([None], combinations("xyz", 1), combinations("xyz", 2), combinations("xyz", 3)),
     )
     def test_lattice(
-        self, mol: MultiMolecule, periodic: None | Iterable[Literal["x", "y", "z"]]
+        self, mol: MultiMolecule, periodic: None | Sequence[Literal["x", "y", "z"]]
     ) -> None:
         assert mol.lattice is not None
         rdf = mol.init_rdf(periodic=periodic)