Fix residue and atom counts outputted for each group

Author: jkalayan

CodeEntropy/entropy.py

@@ -252,6 +252,15 @@ def _compute_entropies(
             for group_id in groups.keys():
                 mol = self._get_molecule_container(reduced_atom, groups[group_id][0])
 
+                residue_group = "_".join(sorted(set(res.resname for res in mol.residues)))
+                group_residue_count = len(groups[group_id])
+                group_atom_count = 0
+                for mol_id in groups[group_id]:
+                    each_mol = self._get_molecule_container(reduced_atom, mol_id)
+                    group_atom_count += len(each_mol.atoms)
+                self._data_logger.add_group_label(
+                    group_id, residue_group, group_residue_count, group_atom_count)
+
                 resname = mol.atoms[0].resname
                 resid = mol.atoms[0].resid
                 segid = mol.atoms[0].segid
@@ -472,11 +481,8 @@ def _process_united_atom_entropy(
         residue_group = "_".join(
             sorted(set(res.resname for res in mol_container.residues))
         )
-        residue_count = len(mol_container.residues)
-        atom_count = len(mol_container.atoms)
-        self._data_logger.add_group_label(
-            group_id, residue_group, residue_count, atom_count
-        )
+
+        logger.debug(f"residue_group {residue_group}")
 
     def _process_vibrational_entropy(
         self,