[Thermo] add functions findIsomer/addSpeciesAlias

include/cantera/thermo/Phase.h

@@ -703,6 +703,19 @@ public:
      */
     virtual void modifySpecies(size_t k, shared_ptr<Species> spec);
 
+    //! Add a species alias (i.e. user-defined alternative species name).
+    //! Aliases are case-sensitive.
+    //!     @param name original species name std::string.
+    //!     @param alias alternate name std::string.
+    //!     @return `true` if the alias was successfully added
+    //!             (i.e. the original species name is found)
+    void addSpeciesAlias(const std::string& name, const std::string& alias);
+
+    //! Return a vector with isomers names matching a given composition map
+    //!     @param compMap compositionMap of the species.
+    //!     @return A vector of species names for matching species.
+    virtual std::vector<std::string> findIsomers(const compositionMap& compMap) const;
+
     //! Return the Species object for the named species. Changes to this object
     //! do not affect the ThermoPhase object until the #modifySpecies function
     //! is called.

interfaces/cython/cantera/_cantera.pxd

@@ -183,6 +183,8 @@ cdef extern from "cantera/thermo/ThermoPhase.h" namespace "Cantera":
         void getAtoms(size_t, double*) except +translate_exception
         cbool caseSensitiveSpecies()
         void setCaseSensitiveSpecies(cbool)
+        void addSpeciesAlias(string, string) except +translate_exception
+        vector[string] findIsomers(Composition&) except +translate_exception
 
         double molecularWeight(size_t) except +translate_exception
         double meanMolecularWeight()

interfaces/cython/cantera/thermo.pyx

@@ -524,6 +524,22 @@ cdef class ThermoPhase(_SolutionBase):
         if self.kinetics:
             self.kinetics.invalidateCache()
 
+    def add_species_alias(self, name, alias):
+        """
+        Add the alternate species name *alias* for an original species *name*.
+        """
+        self.thermo.addSpeciesAlias(stringify(name), stringify(alias))
+
+    def find_isomers(self, comp):
+        """
+        Find species/isomers matching a composition specified by *comp*.
+        """
+
+        assert isinstance(comp, dict), 'Composition needs to be specified as dictionary'
+        iso = self.thermo.findIsomers(comp_map(comp))
+
+        return [pystr(b) for b in iso]
+
     def n_atoms(self, species, element):
         """
         Number of atoms of element *element* in species *species*. The element

src/thermo/Phase.cpp

@@ -852,6 +852,35 @@ void Phase::modifySpecies(size_t k, shared_ptr<Species> spec)
     invalidateCache();
 }
 
+void Phase::addSpeciesAlias(const std::string& name, const std::string& alias)
+{
+    if (speciesIndex(alias) != npos) {
+        throw CanteraError("Phase::addSpeciesAlias",
+            "Invalid alias '{}': species already exists", alias);
+    }
+    size_t k = speciesIndex(name);
+    if (k != npos) {
+        m_speciesIndices[alias] = k;
+    } else {
+        throw CanteraError("Phase::addSpeciesAlias",
+            "Unable to add alias '{}' "
+            "(original species '{}' not found).", alias, name);
+    }
+}
+
+vector<std::string> Phase::findIsomers(const compositionMap& compMap) const
+{
+    vector<std::string> isomerNames;
+
+    for (const auto& k : m_species) {
+        if (k.second->composition == compMap) {
+            isomerNames.emplace_back(k.first);
+        }
+    }
+
+    return isomerNames;
+}
+
 shared_ptr<Species> Phase::species(const std::string& name) const
 {
     size_t k = speciesIndex(name);