digichem-core 6.0.0rc1__py3-none-any.whl

digichem/result/multi.py

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+# General imports.
+import hashlib
+
+# Digichem imports.
+from digichem.result.result import Result_set
+from digichem.result.metadata import Metadata
+from digichem.result.atom import Atom_list
+from digichem.result.ground_state import Ground_state
+from digichem.result.excited_state import Excited_state_list
+from digichem.result.emission import Relaxed_excited_state
+from digichem.result.orbital import Molecular_orbital_list
+from digichem.result.alignment.base import Alignment, Minimal
+
+
+class Merged(Result_set):
+    """
+    A type of result set that represents one or more separate calculations merged into one result set.
+    """
+    
+    def __init__(self, results, *args, vertical_emission = None, adiabatic_emission = None, **kwargs):
+        """
+        Constructor for Merged result sets.
+        :param vertical_emission: An optional dictionary of Relaxed_excited_state objects representing vertical emission energies (one for each multiplicity).
+        :param adiabatic_emission: An optional dictionary of Relaxed_excited_state objects representing vertical adiabatic energies (one for each multiplicity).
+        """
+        super().__init__(*args, **kwargs)
+        self.results = results
+        self.emission.vertical = vertical_emission if vertical_emission is not None else {}
+        self.emission.adiabatic = adiabatic_emission if adiabatic_emission is not None else {}
+            
+    @classmethod
+    def from_results(self, *results, options):
+        """
+        Create a Merged result set object from a number of result sets.
+        
+        :param *results: List of result sets to merge.
+        :param options: A Digichem config nested dictionary containing options to control parsing.
+        """
+        # First, get a merged metadata object.
+        metadatas = [result.metadata for result in results]
+        merged_metadata = Metadata.merge(*metadatas)
+
+        # 'Merge' our atoms.
+        raw_atoms = Atom_list.merge(*[result.raw_atoms for result in results], charge = merged_metadata.charge)
+        # And alignment.
+        alignment_class = Alignment.from_class_handle(options['alignment']) if options['alignment'] is not None else Minimal
+        atoms = alignment_class(raw_atoms, charge = merged_metadata.charge)
+        
+        # Use special method for merging orbitals.
+        orbitals, beta_orbitals = Molecular_orbital_list.merge_orbitals([result.orbitals for result in results], [result.beta_orbitals for result in results])
+        
+        # Merge NMR (which depends on atoms and options).
+        nmr = type(getattr(results[0], "nmr")).merge(*[getattr(result, "nmr") for result in results], atoms = atoms, options = options)
+        
+        # Merge remaining attributes.
+        attrs = {}
+        for attr in ["energies", "pdm", "excited_states", "vibrations", "soc"]:
+            attrs[attr] = type(getattr(results[0], attr)).merge(*[getattr(result, attr) for result in results])
+        
+        # Get a new ground state.
+        ground_state = Ground_state.from_energies(merged_metadata.charge, merged_metadata.multiplicity, attrs['energies'])
+        
+        # Build new list of energy states.
+        energy_states = Excited_state_list()
+        energy_states.append(ground_state)
+        energy_states.extend(attrs['excited_states'])
+        
+        # Get a new ID for the merged object.
+        # This is generated by combining the hashes of each of the contributing results.
+        hasher = hashlib.sha1()
+        
+        for result in results:
+            if result._id:
+                byte_hash = bytes.fromhex(result._id)
+                
+            hasher.update(byte_hash)
+            
+        _id = hasher.hexdigest()
+        
+        merged_results =  self(
+            _id = _id,
+            metadata = merged_metadata,
+            results = results,
+            ground_state = ground_state,
+            raw_atoms = raw_atoms,
+            atoms = atoms,
+            energy_states = energy_states,
+            orbitals = orbitals,
+            beta_orbitals = beta_orbitals,
+            nmr = nmr,
+            **attrs
+            )
+        
+        # Try and guess emission.
+        merged_results.emission.vertical, merged_results.emission.adiabatic = Relaxed_excited_state.guess_from_results(*results)
+        
+        # Done.
+        return merged_results