Merge pull request #179 from thermotools/cpp_svrqm

Expose SAFT-VRQ Mie in C++ wrapper.

.gitignore

@@ -4,6 +4,7 @@ objects
 bin
 installed/
 build/
+dist/
 run*
 doc/dox.out
 doc/doxygen/html
@@ -51,6 +52,8 @@ TAGS
 
 *.DS_Store
 local_testing/
+tmp/
+sandbox/
 venv/
 venv*
 *.idea

addon/cppThermopack/cppThermopack/saft.h

@@ -9,6 +9,13 @@
 #pragma once
 #include "thermo.h"
 
+extern "C" {
+    void get_export_name(saft_interface, sigma_ij)(size_t* i, size_t* j, double* sigma);
+    void get_export_name(saft_interface, epsilon_ij)(size_t* i, size_t* j, double* eps);
+    void get_export_name(saft_interface, sigma_eff_ij)(size_t* i, size_t* j, double* T, double* sigma_eff);
+    void get_export_name(saft_interface, epsilon_eff_ij)(size_t* i, size_t* j, double* T, double* epsilon_eff);
+}
+
 class Saft : public Thermo {
 public:
     Saft(std::string comps) : Thermo(comps){
@@ -17,11 +24,13 @@ class Saft : public Thermo {
         ms = std::vector<double>(nc);
     }
 
+    // virtual void set_sigma(size_t ci, double sigma_);
     double get_sigma(size_t ci){return sigma[ci];}
     virtual std::vector<double> get_sigma(){
         return sigma;
     }
 
+    // virtual void set_eps_div_k(size_t ci, double eps_div_k_);
     double get_eps_div_k(size_t ci){return eps_div_k[ci];}
     virtual std::vector<double> get_eps_div_k(){
         return eps_div_k;

addon/cppThermopack/cppThermopack/saftvrmie.h

@@ -22,7 +22,42 @@ class Saftvrmie : public Saft {
     init_params();
     }
 
+    void set_pure_fluid_param(size_t ci, double ms_, double sigma_, double eps_div_k_, double la, double lr){
+        size_t i = ci - 1;
+        ms[i] = ms_; sigma[i] = sigma_, eps_div_k[i] = eps_div_k_; lambda_a[i] = la; lambda_r[i] = lr;
+        reset_pure_fluid_param(ci);
+    }
+
+    void set_sigma(size_t ci, double sigma_){
+        sigma[ci - 1] = sigma_;
+        reset_pure_fluid_param(ci);
+    }
+
+    void set_eps_div_k(size_t ci, double eps_div_k_){
+        eps_div_k[ci - 1] = eps_div_k_;
+        reset_pure_fluid_param(ci);
+    }
+
+    void set_la(size_t ci, double la){
+        lambda_a[ci - 1] = la;
+        reset_pure_fluid_param(ci);
+    }
+
+    void set_lr(size_t ci, double lr){
+        lambda_r[ci - 1] = lr;
+        reset_pure_fluid_param(ci);
+    }
+
 protected:
+    std::vector<double> lambda_a, lambda_r;
+
+    explicit Saftvrmie(std::string comps, bool is_inheriting) // Used by inheriting classes to skip saftvrmie eoslibinit call
+    : Saft(comps)
+    {
+        lambda_a = std::vector<double>(nc);
+        lambda_r = std::vector<double>(nc);
+    }
+
     void init_params(){
         activate();
         size_t ci; // Fortran component index
@@ -33,6 +68,10 @@ class Saftvrmie : public Saft {
     }
 
 private:
-    std::vector<double> lambda_a, lambda_r;
+    void reset_pure_fluid_param(size_t ci){
+        activate();
+        size_t i = ci - 1;
+        get_export_name(saftvrmie_containers, set_saftvrmie_pure_fluid_param)(&ci, &(ms[i]), &(sigma[i]), &(eps_div_k[i]), &(lambda_a[i]), &(lambda_r[i]));
+    }
 
 };

addon/cppThermopack/cppThermopack/saftvrqmie.h

@@ -0,0 +1,49 @@
+#pragma once
+#include <string>
+#include "dllmacros.h"
+#include "saftvrmie.h"
+#include "saft.h"
+
+extern "C" {
+    void get_export_name(eoslibinit, init_quantum_saftvrmie)(char* comps, int* fh_order, int* additive_hard_sphere, char* parameter_ref, size_t comps_strlen, size_t ref_strlen);
+    void get_export_name(saftvrmie_containers, get_feynman_hibbs_order)(size_t* ci, int* fh_order, int* fh_hs);
+}
+
+class Saftvrqmie : public Saftvrmie {
+public:
+    Saftvrqmie(std::string comps, int feynman_hibbs_order=1, bool additive_hard_sphere=false, std::string parameter_reference="Default", double minimum_temperature=20.)
+	: Saftvrmie(comps, true)
+    {
+        activate();
+        int additive_hs = (additive_hard_sphere) ? true_int : 0;
+        get_export_name(eoslibinit, init_quantum_saftvrmie)(comps.data(), &feynman_hibbs_order, &additive_hs,
+                                                            parameter_reference.data(), comps.size(), parameter_reference.size());
+        lambda_a = std::vector<double>(nc);
+        lambda_r = std::vector<double>(nc);
+        init_params();
+        set_tmin(minimum_temperature);
+    }
+
+    double get_sigma_eff(size_t i, double T){return get_sigma_eff(i, i, T);}
+    double get_sigma_eff(size_t i, size_t j, double T){
+        activate();
+        double sigma_eff;
+        get_export_name(saft_interface, sigma_eff_ij)(&i, &j, &T, &sigma_eff);
+        return sigma_eff;
+    }
+
+    double get_epsilon_eff(size_t i, double T){return get_epsilon_eff(i, i, T);}
+    double get_epsilon_eff(size_t i, size_t j, double T){
+        activate();
+        double epsilon_eff;
+        get_export_name(saft_interface, epsilon_eff_ij)(&i, &j, &T, &epsilon_eff);
+        return epsilon_eff;
+    }
+
+    int get_feynman_hibbs_order(size_t ci){
+        activate();
+        int fh, fh_hs;
+        get_export_name(saftvrmie_containers, get_feynman_hibbs_order)(&ci, &fh, &fh_hs);
+        return fh;
+    }
+};