Add apply_simple_mixing_rule to AbstractState; fix bug with SatL and …

…SatV and setting interaction parameters closes #1048 closes #1049
CoolProp · May 8, 2016 · 5fcb5dd · 5fcb5dd
1 parent 4562e6e
commit 5fcb5dd
Show file tree

Hide file tree

Showing 6 changed files with 34 additions and 0 deletions.
diff --git a/include/AbstractState.h b/include/AbstractState.h
@@ -484,6 +484,8 @@ class AbstractState {
     virtual double get_binary_interaction_double(const std::size_t i, const std::size_t j, const std::string &parameter){ throw NotImplementedError("get_binary_interaction_double is not implemented for this backend"); };
     /// Get binary mixture string value (EXPERT USE ONLY!!!)
     virtual std::string get_binary_interaction_string(const std::string &CAS1, const std::string &CAS2, const std::string &parameter){ throw NotImplementedError("get_binary_interaction_string is not implemented for this backend"); };
+    /// Apply a simple mixing rule (EXPERT USE ONLY!!!)
+    virtual void apply_simple_mixing_rule(std::size_t i, std::size_t j, const std::string &model) { throw NotImplementedError("apply_simple_mixing_rule is not implemented for this backend"); };
 
     /// Clear all the cached values
     virtual bool clear();

diff --git a/src/Backends/Helmholtz/HelmholtzEOSMixtureBackend.cpp b/src/Backends/Helmholtz/HelmholtzEOSMixtureBackend.cpp
@@ -195,6 +195,27 @@ std::string HelmholtzEOSMixtureBackend::fluid_param_string(const std::string &Pa
     }
 }
 
+void HelmholtzEOSMixtureBackend::apply_simple_mixing_rule(std::size_t i, std::size_t j, const std::string &model){
+    if (model == "linear"){
+        double Tc1 = get_fluid_constant(i, iT_critical), Tc2 = get_fluid_constant(j, iT_critical);
+        double gammaT = 0.5*(Tc1 + Tc2) / sqrt(Tc1*Tc2);
+        double rhoc1 = get_fluid_constant(i, irhomolar_critical), rhoc2 = get_fluid_constant(j, irhomolar_critical);
+        double gammaV = 4.0 * (1/rhoc1 + 1/rhoc2) / pow(pow(rhoc1, -1.0 / 3.0) + pow(rhoc2, -1.0/3.0), 3);
+        set_binary_interaction_double(i, j, "betaT", 1.0);
+        set_binary_interaction_double(i, j, "gammaT", gammaT);
+        set_binary_interaction_double(i, j, "betaV", 1.0);
+        set_binary_interaction_double(i, j, "gammaV", gammaV);
+    }
+    else if (model == "Lorentz-Berthelot"){
+        set_binary_interaction_double(i, j, "betaT", 1.0);
+        set_binary_interaction_double(i, j, "gammaT", 1.0);
+        set_binary_interaction_double(i, j, "betaV", 1.0);
+        set_binary_interaction_double(i, j, "gammaV", 1.0);
+    }
+    else{ 
+        throw ValueError(format("mixing rule [%s] is not understood", model.c_str()));
+    }
+}
 /// Set binary mixture floating point parameter for this instance
 void HelmholtzEOSMixtureBackend::set_binary_interaction_double(const std::size_t i, const std::size_t j, const std::string &parameter, const double value){
     if (parameter == "Fij"){
@@ -204,6 +225,9 @@ void HelmholtzEOSMixtureBackend::set_binary_interaction_double(const std::size_t
     else{
         Reducing->set_binary_interaction_double(i,j,parameter,value);
     }
+    /// Also set the parameters in the managed pointers for saturated liquid and vapor states
+    if (this->SatL){ this->SatL->set_binary_interaction_double(i, j, parameter, value); }
+    if (this->SatV) { this->SatV->set_binary_interaction_double(i, j, parameter, value); }
 };
 /// Get binary mixture floating point parameter for this instance
 double HelmholtzEOSMixtureBackend::get_binary_interaction_double(const std::size_t i, const std::size_t j, const std::string &parameter){

diff --git a/src/Backends/Helmholtz/HelmholtzEOSMixtureBackend.h b/src/Backends/Helmholtz/HelmholtzEOSMixtureBackend.h
@@ -84,6 +84,8 @@ class HelmholtzEOSMixtureBackend : public AbstractState {
     virtual double get_binary_interaction_double(const std::size_t i, const std::size_t j, const std::string &parameter);
     ///// Get binary mixture string value
     //virtual std::string get_binary_interaction_string(const std::size_t &i, const std::size_t &j, const std::string &parameter);
+    /// Apply a simple mixing rule
+    void apply_simple_mixing_rule(std::size_t i, std::size_t j, const std::string &model);
 
     phases calc_phase(void){return _phase;};
     void calc_specify_phase(phases phase){ specify_phase(phase); }

diff --git a/wrappers/Python/CoolProp/AbstractState.pxd b/wrappers/Python/CoolProp/AbstractState.pxd
@@ -52,6 +52,7 @@ cdef class AbstractState:
     cpdef double get_binary_interaction_double(self, string_or_size_t CAS1, string_or_size_t CAS2, string parameter) except *
     cpdef set_binary_interaction_string(self, string CAS1, string CAS2, string parameter, string val)
     cpdef string get_binary_interaction_string(self, string CAS1, string CAS2, string parameter) except *
+    cpdef apply_simple_mixing_rule(self, size_t, size_t, string)
 
     cpdef name(self)
     cpdef fluid_param_string(self, string key)

diff --git a/wrappers/Python/CoolProp/AbstractState.pyx b/wrappers/Python/CoolProp/AbstractState.pyx
@@ -54,6 +54,10 @@ cdef class AbstractState:
         """ Change the EOS for one component - wrapper of c++ function :cpapi:`CoolProp::AbstractState::change_EOS` """
         self.thisptr.change_EOS(i, EOS_name)
 
+    cpdef apply_simple_mixing_rule(self, size_t i, size_t j, string model):
+        """ Apply a simple mixing rule - wrapper of c++ function :cpapi:`CoolProp::AbstractState::apply_simple_mixing_rule` """
+        self.thisptr.apply_simple_mixing_rule(i, j, model)
+
     cpdef set_binary_interaction_double(self, string_or_size_t arg1, string_or_size_t arg2, string parameter, double val):
         """ Set a double precision interaction parameter - wrapper of c++ function :cpapi:`CoolProp::AbstractState::set_binary_interaction_double` """
         if string_or_size_t in cython.integral:

diff --git a/wrappers/Python/CoolProp/cAbstractState.pxd b/wrappers/Python/CoolProp/cAbstractState.pxd
@@ -52,6 +52,7 @@ cdef extern from "AbstractState.h" namespace "CoolProp":
         void set_binary_interaction_string(const string &, const string &, const string &, const string &) except +ValueError
         double get_binary_interaction_double(const string &, const string &, const string &) except +ValueError
         string get_binary_interaction_string(const string &, const string &, const string &) except +ValueError
+        void apply_simple_mixing_rule(size_t, size_t, const string &) except +ValueError
 
         double get_binary_interaction_double(const size_t, const size_t, const string &) except +ValueError
         void set_binary_interaction_double(const size_t, const size_t, const string &, const double s) except +ValueError