mubar

CMakeLists.txt

@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION "3.14")
 
-project(EQUILIBRATE LANGUAGES Fortran C VERSION "0.1.3")
+project(EQUILIBRATE LANGUAGES Fortran C VERSION "0.1.4")
 
 set(CMAKE_Fortran_MODULE_DIRECTORY "${CMAKE_BINARY_DIR}/modules")
 include(cmake/CPM.cmake)

equilibrate/cython/ChemEquiAnalysis_pxd.pxd

@@ -63,6 +63,8 @@ cdef extern void chemequianalysis_molfracs_atoms_condensate_get(ChemEquiAnalysis
 cdef extern void chemequianalysis_molfracs_species_condensate_get_size(ChemEquiAnalysis *ptr, int *dim1)
 cdef extern void chemequianalysis_molfracs_species_condensate_get(ChemEquiAnalysis *ptr, int *dim1, double *arr)
 
+cdef extern void chemequianalysis_mubar_get(ChemEquiAnalysis *ptr, double *val)
+
 cdef extern void chemequianalysis_verbose_get(ChemEquiAnalysis *ptr, cbool *val)
 cdef extern void chemequianalysis_verbose_set(ChemEquiAnalysis *ptr, cbool *val)
 

equilibrate/cython/_equilibrate.pyx

@@ -292,6 +292,13 @@ cdef class ChemEquiAnalysis:
       cea_pxd.chemequianalysis_molfracs_species_condensate_get(self._ptr, &dim1, <double *>arr.data)
       return arr
 
+  property mubar:
+    "float. Mean molecular weight (g/mol)."
+    def __get__(self):
+      cdef double val
+      cea_pxd.chemequianalysis_mubar_get(self._ptr, &val)
+      return val
+
   property verbose:
     "bool. Determines amount of printing."
     def __get__(self):

equilibrate/fortran/equilibrate_c_api.f90

@@ -441,6 +441,15 @@ subroutine chemequianalysis_molfracs_species_condensate_get(ptr, dim1, arr) bind
     arr = cea%molfracs_species_condensate
   end subroutine
 
+  subroutine chemequianalysis_mubar_get(ptr, val) bind(c)
+    use equilibrate, only: ChemEquiAnalysis
+    type(c_ptr), value, intent(in) :: ptr
+    real(c_double), intent(out) :: val
+    type(ChemEquiAnalysis), pointer :: cea
+    call c_f_pointer(ptr, cea)
+    val = cea%mubar
+  end subroutine
+
   subroutine chemequianalysis_verbose_get(ptr, val) bind(c)
     use equilibrate, only: ChemEquiAnalysis
     type(c_ptr), value, intent(in) :: ptr

src/equilibrate.f90

@@ -33,7 +33,9 @@ module equilibrate
                                                             !! phase (size(condensate_names))
 
     ! A few undocumented outputs.
-    real(dp) :: nabla_ad, gamma2, MMW, rho, c_pe
+    real(dp) :: nabla_ad, gamma2, rho, c_pe
+
+    real(dp) :: mubar !! Mean molecular weight
 
     logical :: verbose = .false. !! Determines amount of printing.
     real(dp) :: mass_tol = 1.0e-2_dp !! Degree to which mass will be balanced. 
@@ -245,7 +247,7 @@ function solve(self, P, T, molfracs_atoms, molfracs_species, err) result(converg
                            molfracs_reactants=self%molfracs_species, &
                            massfracs_reactants=self%massfracs_species, &
                            temp=T, press=P_bars, &
-                           nabla_ad=self%nabla_ad, gamma2=self%gamma2, MMW=self%MMW, rho=self%rho, c_pe=self%c_pe)
+                           nabla_ad=self%nabla_ad, gamma2=self%gamma2, MMW=self%mubar, rho=self%rho, c_pe=self%c_pe)
     if (self%dat%error) then
       err = trim(self%dat%err_msg)
       return