Merge pull request #1461 from su2code/feature_species

Feature species - more adjoint parts

Author: TobiKattmann

Common/include/CConfig.hpp

@@ -378,6 +378,8 @@ class CConfig {
   su2double *Surface_TotalTemperature;       /*!< \brief Total temperature at the boundaries. */
   su2double *Surface_TotalPressure;          /*!< \brief Total pressure at the boundaries. */
   su2double *Surface_PressureDrop;           /*!< \brief Pressure drop between boundaries. */
+  su2double* Surface_Species_0;              /*!< \brief Average Species_0 at the boundaries. */
+  su2double* Surface_Species_Variance;       /*!< \brief Species Variance at the boundaries. */
   su2double *Surface_DC60;                   /*!< \brief Specified surface DC60 for nacelle boundaries. */
   su2double *Surface_IDC;                    /*!< \brief Specified IDC for nacelle boundaries. */
   su2double *Surface_IDC_Mach;               /*!< \brief Specified IDC mach for nacelle boundaries. */
@@ -7580,6 +7582,20 @@ class CConfig {
    */
   void SetSurface_PressureDrop(unsigned short val_marker, su2double val_surface_pressuredrop) { Surface_PressureDrop[val_marker] = val_surface_pressuredrop; }
 
+  /*!
+   * \brief Set the average of species_0 at the surface.
+   * \param[in] val_marker - Index corresponding to boundary.
+   * \param[in] val_surface_species_0 - Value of avg species_0.
+   */
+  void SetSurface_Species_0(unsigned short val_marker, su2double val_surface_species_0) { Surface_Species_0[val_marker] = val_surface_species_0; }
+
+  /*!
+   * \brief Set the species variance at the surface.
+   * \param[in] val_marker - Index corresponding to boundary.
+   * \param[in] val_surface_species_variance - Value of the species variance.
+   */
+  void SetSurface_Species_Variance(unsigned short val_marker, su2double val_surface_species_variance) { Surface_Species_Variance[val_marker] = val_surface_species_variance; }
+
   /*!
    * \brief Get the back pressure (static) at an outlet boundary.
    * \param[in] val_index - Index corresponding to the outlet boundary.
@@ -7846,6 +7862,20 @@ class CConfig {
    */
   su2double GetSurface_PressureDrop(unsigned short val_marker) const { return Surface_PressureDrop[val_marker]; }
 
+  /*!
+   * \brief Get avg species_0 at a boundary.
+   * \param[in] val_index - Index corresponding to the boundary.
+   * \return The avg species_0.
+   */
+  su2double GetSurface_Species_0(unsigned short val_marker) const { return Surface_Species_0[val_marker]; }
+
+  /*!
+   * \brief Get the species variance at a boundary.
+   * \param[in] val_index - Index corresponding to the boundary.
+   * \return The species variance.
+   */
+  su2double GetSurface_Species_Variance(unsigned short val_marker) const { return Surface_Species_Variance[val_marker]; }
+
   /*!
    * \brief Get the back pressure (static) at an outlet boundary.
    * \param[in] val_index - Index corresponding to the outlet boundary.

Common/include/option_structure.hpp

@@ -929,6 +929,34 @@ static const MapType<std::string, TURB_MODEL> Turb_Model_Map = {
   MakePair("SST_SUST", TURB_MODEL::SST_SUST)
 };
 
+/*!
+ * \brief Families of turbulence models
+ */
+enum class TURB_FAMILY {
+  NONE,   /*!< \brief No turbulence model. */
+  SA,     /*!< \brief Spalart-Allmaras variants. */
+  KW,     /*!< \brief k-w models. */
+};
+/*!
+ * \brief Associate turb models with their family
+ */
+inline TURB_FAMILY TurbModelFamily(TURB_MODEL model) {
+  switch (model) {
+    case TURB_MODEL::NONE:
+      return TURB_FAMILY::NONE;
+    case TURB_MODEL::SA:
+    case TURB_MODEL::SA_NEG:
+    case TURB_MODEL::SA_E:
+    case TURB_MODEL::SA_COMP:
+    case TURB_MODEL::SA_E_COMP:
+      return TURB_FAMILY::SA;
+    case TURB_MODEL::SST:
+    case TURB_MODEL::SST_SUST:
+      return TURB_FAMILY::KW;
+  }
+  return TURB_FAMILY::NONE;
+}
+
 /*!
  * \brief Types of transition models
  */
@@ -1536,6 +1564,8 @@ enum ENUM_OBJECTIVE {
   SURFACE_MOM_DISTORTION = 54,  /*!< \brief Momentum distortion objective function definition. */
   SURFACE_SECOND_OVER_UNIFORM = 55, /*!< \brief Secondary over uniformity (relative secondary strength) objective function definition. */
   SURFACE_PRESSURE_DROP = 56,   /*!< \brief Pressure drop objective function definition. */
+  SURFACE_SPECIES_0 = 58,       /*!< \brief Surface Avg. Species_0 objective function definition. */
+  SURFACE_SPECIES_VARIANCE = 59,/*!< \brief Species Variance objective function definition. */
   CUSTOM_OBJFUNC = 31,          /*!< \brief Custom objective function definition. */
   TOTAL_PRESSURE_LOSS = 39,
   KINETIC_ENERGY_LOSS = 40,
@@ -1588,6 +1618,8 @@ static const MapType<std::string, ENUM_OBJECTIVE> Objective_Map = {
   MakePair("SURFACE_MOM_DISTORTION", SURFACE_MOM_DISTORTION)
   MakePair("SURFACE_SECOND_OVER_UNIFORM", SURFACE_SECOND_OVER_UNIFORM)
   MakePair("SURFACE_PRESSURE_DROP", SURFACE_PRESSURE_DROP)
+  MakePair("SURFACE_SPECIES_0", SURFACE_SPECIES_0)
+  MakePair("SURFACE_SPECIES_VARIANCE", SURFACE_SPECIES_VARIANCE)
   MakePair("CUSTOM_OBJFUNC", CUSTOM_OBJFUNC)
   MakePair("TOTAL_EFFICIENCY", TOTAL_EFFICIENCY)
   MakePair("TOTAL_STATIC_EFFICIENCY", TOTAL_STATIC_EFFICIENCY)

Common/src/CConfig.cpp

@@ -910,7 +910,8 @@ void CConfig::SetPointersNull(void) {
   ActDisk_ReverseMassFlow = nullptr;    Surface_MassFlow        = nullptr;   Surface_Mach             = nullptr;
   Surface_Temperature      = nullptr;   Surface_Pressure         = nullptr;  Surface_Density          = nullptr;   Surface_Enthalpy          = nullptr;
   Surface_NormalVelocity   = nullptr;   Surface_TotalTemperature = nullptr;  Surface_TotalPressure    = nullptr;   Surface_PressureDrop    = nullptr;
-  Surface_DC60             = nullptr;    Surface_IDC = nullptr;
+  Surface_DC60             = nullptr;   Surface_IDC = nullptr;
+  Surface_Species_Variance = nullptr;   Surface_Species_0 = nullptr;
 
   Outlet_MassFlow      = nullptr;       Outlet_Density      = nullptr;      Outlet_Area     = nullptr;
 
@@ -3530,14 +3531,17 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
         case SURFACE_MOM_DISTORTION:
         case SURFACE_SECOND_OVER_UNIFORM:
         case SURFACE_PRESSURE_DROP:
+        case SURFACE_SPECIES_0:
+        case SURFACE_SPECIES_VARIANCE:
         case CUSTOM_OBJFUNC:
           if (Kind_ObjFunc[iObj] != Obj_0) {
             SU2_MPI::Error(string("The following objectives can only be used for the first surface in a multi-objective \n")+
                            string("problem or as a single objective applied to multiple monitoring markers:\n")+
                            string("INVERSE_DESIGN_PRESSURE, INVERSE_DESIGN_HEATFLUX, THRUST_COEFFICIENT, TORQUE_COEFFICIENT\n")+
                            string("FIGURE_OF_MERIT, SURFACE_TOTAL_PRESSURE, SURFACE_STATIC_PRESSURE, SURFACE_MASSFLOW\n")+
                            string("SURFACE_UNIFORMITY, SURFACE_SECONDARY, SURFACE_MOM_DISTORTION, SURFACE_SECOND_OVER_UNIFORM\n")+
-                           string("SURFACE_PRESSURE_DROP, SURFACE_STATIC_TEMPERATURE, CUSTOM_OBJFUNC.\n"), CURRENT_FUNCTION);
+                           string("SURFACE_PRESSURE_DROP, SURFACE_STATIC_TEMPERATURE, SURFACE_SPECIES_0\n")+
+                           string("SURFACE_SPECIES_VARIANCE, CUSTOM_OBJFUNC.\n"), CURRENT_FUNCTION);
           }
           break;
         default:
@@ -5138,13 +5142,12 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
   else {monoatomic = false;}
 
   /*--- Set number of Turbulence Variables. ---*/
-  switch(Kind_Turb_Model) {
-    case TURB_MODEL::NONE:
+  switch (TurbModelFamily(Kind_Turb_Model)) {
+    case TURB_FAMILY::NONE:
       nTurbVar = 0; break;
-    case TURB_MODEL::SA: case TURB_MODEL::SA_COMP: case TURB_MODEL::SA_E_COMP: case TURB_MODEL::SA_E:
-    case TURB_MODEL::SA_NEG:
+    case TURB_FAMILY::SA:
       nTurbVar = 1; break;
-    case TURB_MODEL::SST: case TURB_MODEL::SST_SUST:
+    case TURB_FAMILY::KW:
       nTurbVar = 2; break;
   }
 
@@ -5160,6 +5163,15 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
         Kind_Solver != MAIN_SOLVER::DISC_ADJ_RANS)
       SU2_MPI::Error("Species transport currently only avaialble for compressible and incompressible flow.", CURRENT_FUNCTION);
 
+    /*--- Species specific OF currently can only handle one entry in Marker_Analyze. ---*/
+    for (unsigned short iObj = 0; iObj < nObj; iObj++) {
+      if ((Kind_ObjFunc[iObj] == SURFACE_SPECIES_0 ||
+           Kind_ObjFunc[iObj] == SURFACE_SPECIES_VARIANCE) &&
+          nMarker_Analyze > 1) {
+        SU2_MPI::Error("SURFACE_SPECIES_0 and SURFACE_SPECIES_VARIANCE currently can only handle one entry to MARKER_ANALYZE.", CURRENT_FUNCTION);
+      }
+    }
+
     // For now, do not allow axisymmetric simulations
     if (Axisymmetric) SU2_MPI::Error("Species transport currently not possible with axissymmetric flow.", CURRENT_FUNCTION);
 
@@ -5335,6 +5347,8 @@ void CConfig::SetMarkers(SU2_COMPONENT val_software) {
   Surface_TotalTemperature = new su2double[nMarker_Analyze] ();
   Surface_TotalPressure = new su2double[nMarker_Analyze] ();
   Surface_PressureDrop = new su2double[nMarker_Analyze] ();
+  Surface_Species_0 = new su2double[nMarker_Analyze] ();
+  Surface_Species_Variance = new su2double[nMarker_Analyze] ();
   Surface_DC60 = new su2double[nMarker_Analyze] ();
   Surface_IDC = new su2double[nMarker_Analyze] ();
   Surface_IDC_Mach = new su2double[nMarker_Analyze] ();
@@ -5862,7 +5876,7 @@ void CConfig::SetOutput(SU2_COMPONENT val_software, unsigned short val_izone) {
         break;
       case MAIN_SOLVER::MULTIPHYSICS:
         cout << "Multiphysics solver" << endl;
-        break;  
+        break;
       default:
         SU2_MPI::Error("No valid solver was chosen", CURRENT_FUNCTION);
 
@@ -7877,6 +7891,8 @@ CConfig::~CConfig(void) {
      delete[]  Surface_TotalTemperature;
      delete[]  Surface_TotalPressure;
      delete[]  Surface_PressureDrop;
+     delete[]  Surface_Species_0;
+     delete[]  Surface_Species_Variance;
      delete[]  Surface_DC60;
      delete[]  Surface_IDC;
      delete[]  Surface_IDC_Mach;
@@ -8223,6 +8239,8 @@ string CConfig::GetObjFunc_Extension(string val_filename) const {
         case SURFACE_MOM_DISTORTION:      AdjExt = "_distort";  break;
         case SURFACE_SECOND_OVER_UNIFORM: AdjExt = "_sou";      break;
         case SURFACE_PRESSURE_DROP:       AdjExt = "_dp";       break;
+        case SURFACE_SPECIES_0:           AdjExt = "_avgspec0"; break;
+        case SURFACE_SPECIES_VARIANCE:    AdjExt = "_specvar";  break;
         case SURFACE_MACH:                AdjExt = "_mach";     break;
         case CUSTOM_OBJFUNC:              AdjExt = "_custom";   break;
         case KINETIC_ENERGY_LOSS:         AdjExt = "_ke";       break;
@@ -8452,7 +8470,7 @@ void CConfig::SetGlobalParam(MAIN_SOLVER val_solver,
       break;
 
     default:
-      break;  
+      break;
   }
 }
 

SU2_CFD/include/output/CAdjFlowCompOutput.hpp

@@ -27,20 +27,14 @@
 
 #pragma once
 
-#include "COutput.hpp"
+#include "CAdjFlowOutput.hpp"
 
 /*! \class CAdjFlowCompOutput
  *  \brief Output class for compressible flow adjoint problems.
  *  \author R. Sanchez, T. Albring.
  *  \date June 5, 2018.
  */
-class CAdjFlowCompOutput final: public COutput {
-private:
-
-  bool cont_adj;             /*!< \brief Boolean indicating whether we run a cont. adjoint problem */
-  bool frozen_visc;          /*!< \brief Boolean indicating whether frozen viscosity/turbulence is used. */
-  TURB_MODEL turb_model;     /*!< \brief The kind of turbulence model*/
-
+class CAdjFlowCompOutput final: public CAdjFlowOutput {
 public:
 
   /*!

SU2_CFD/include/output/CAdjFlowIncOutput.hpp

@@ -27,22 +27,19 @@
 
 #pragma once
 
-#include "COutput.hpp"
+#include "CAdjFlowOutput.hpp"
 
 /*! \class CAdjFlowIncOutput
  *  \brief Output class for incompressible flow discrete adjoint problems.
  *  \author R. Sanchez, T. Albring.
  *  \date June 5, 2018.
  */
-class CAdjFlowIncOutput final: public COutput {
+class CAdjFlowIncOutput final: public CAdjFlowOutput {
 private:
 
-  TURB_MODEL turb_model;     /*!< \brief The kind of turbulence model*/
   RADIATION_MODEL rad_model; /*!< \brief The kind of radiation model */
   bool heat;                 /*!< \brief Boolean indicating whether have a heat problem*/
   bool weakly_coupled_heat;  /*!< \brief Boolean indicating whether have a weakly coupled heat equation*/
-  bool cont_adj;             /*!< \brief Boolean indicating whether we run a cont. adjoint problem */
-  bool frozen_visc;          /*!< \brief Boolean indicating whether frozen viscosity/turbulence is used. */
 
 public:
 

SU2_CFD/include/output/CAdjFlowOutput.hpp

@@ -0,0 +1,96 @@
+/*!
+ * \file CAdjFlowOutput.hpp
+ * \brief Headers of the adjoint flow output.
+ * \author T. Kattmann
+ * \version 7.2.1 "Blackbird"
+ *
+ * SU2 Project Website: https://su2code.github.io
+ *
+ * The SU2 Project is maintained by the SU2 Foundation
+ * (http://su2foundation.org)
+ *
+ * Copyright 2012-2021, SU2 Contributors (cf. AUTHORS.md)
+ *
+ * SU2 is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public
+ * License as published by the Free Software Foundation; either
+ * version 2.1 of the License, or (at your option) any later version.
+ *
+ * SU2 is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with SU2. If not, see <http://www.gnu.org/licenses/>.
+ */
+
+#pragma once
+
+#include "COutput.hpp"
+
+/*! \class CAdjFlowOutput
+ *  \brief Output class for flow discrete adjoint problems.
+ *  \author T. Kattmann
+ *  \date December 3, 2021.
+ */
+class CAdjFlowOutput : public COutput {
+ protected:
+  const TURB_MODEL turb_model; /*!< \brief The kind of turbulence model*/
+  const bool cont_adj;         /*!< \brief Boolean indicating whether we run a cont. adjoint problem */
+  const bool frozen_visc;      /*!< \brief Boolean indicating whether frozen viscosity/turbulence is used. */
+
+ public:
+  /*!
+   * \brief Constructor of the class
+   * \param[in] config - Definition of the particular problem.
+   */
+  CAdjFlowOutput(CConfig* config, unsigned short nDim);
+
+  /*!
+   * \brief Add scalar (turbulence/species) history fields for the Residual RMS (FVMComp, FVMInc, FVMNEMO).
+   */
+  void AddHistoryOutputFields_AdjScalarRMS_RES(const CConfig* config);
+
+  /*!
+   * \brief Add scalar (turbulence/species) history fields for the max Residual (FVMComp, FVMInc, FVMNEMO).
+   */
+  void AddHistoryOutputFields_AdjScalarMAX_RES(const CConfig* config);
+
+  /*!
+   * \brief Add scalar (turbulence/species) history fields for the BGS Residual (FVMComp, FVMInc, FVMNEMO).
+   */
+  void AddHistoryOutputFields_AdjScalarBGS_RES(const CConfig* config);
+
+  /*!
+   * \brief Add scalar (turbulence/species) history fields for the linear solver (FVMComp, FVMInc, FVMNEMO).
+   */
+  void AddHistoryOutputFields_AdjScalarLinsol(const CConfig* config);
+
+  /*!
+   * \brief Set all scalar (turbulence/species) history field values.
+   */
+  void LoadHistoryData_AdjScalar(const CConfig* config, const CSolver* const* solver);
+
+  /*!
+   * \brief Add scalar (turbulence/species) volume solution fields for a point (FVMComp, FVMInc, FVMNEMO).
+   * \note The order of fields in restart files is fixed. Therefore the split-up.
+   * \param[in] config - Definition of the particular problem.
+   */
+  void SetVolumeOutputFields_AdjScalarSolution(const CConfig* config);
+
+  /*!
+   * \brief Add scalar (turbulence/species) volume solution fields for a point (FVMComp, FVMInc, FVMNEMO).
+   * \note The order of fields in restart files is fixed. Therefore the split-up.
+   * \param[in] config - Definition of the particular problem.
+   */
+  void SetVolumeOutputFields_AdjScalarResidual(const CConfig* config);
+
+  /*!
+   * \brief Set all scalar (turbulence/species) volume field values for a point.
+   * \param[in] config - Definition of the particular problem.
+   * \param[in] solver - The container holding all solution data.
+   * \param[in] iPoint - Index of the point.
+   */
+  void LoadVolumeData_AdjScalar(const CConfig* config, const CSolver* const* solver, const unsigned long iPoint);
+};

SU2_CFD/include/output/CFlowOutput.hpp

@@ -82,17 +82,17 @@ class CFlowOutput : public CFVMOutput{
                                          const vector<su2double>& Surface_Area_Total);
 
   /*!
-   * \brief Add scalar (turbulence/species) history fields for the linear solver (FVMComp, FVMInc, FVMNEMO).
+   * \brief Add scalar (turbulence/species) history fields for the Residual RMS (FVMComp, FVMInc, FVMNEMO).
    */
   void AddHistoryOutputFields_ScalarRMS_RES(const CConfig* config);
 
   /*!
-   * \brief Add scalar (turbulence/species) history fields for the linear solver (FVMComp, FVMInc, FVMNEMO).
+   * \brief Add scalar (turbulence/species) history fields for the max Residual (FVMComp, FVMInc, FVMNEMO).
    */
   void AddHistoryOutputFields_ScalarMAX_RES(const CConfig* config);
 
   /*!
-   * \brief Add scalar (turbulence/species) history fields for the linear solver (FVMComp, FVMInc, FVMNEMO).
+   * \brief Add scalar (turbulence/species) history fields for the BGS Residual (FVMComp, FVMInc, FVMNEMO).
    */
   void AddHistoryOutputFields_ScalarBGS_RES(const CConfig* config);
 

SU2_CFD/include/solvers/CFVMFlowSolverBase.inl

@@ -3015,6 +3015,12 @@ su2double CFVMFlowSolverBase<V,R>::EvaluateCommonObjFunc(const CConfig& config)
     case SURFACE_PRESSURE_DROP:
       objFun += weight * config.GetSurface_PressureDrop(0);
       break;
+    case SURFACE_SPECIES_0:
+      objFun += weight * config.GetSurface_Species_0(0);
+      break;
+    case SURFACE_SPECIES_VARIANCE:
+      objFun += weight * config.GetSurface_Species_Variance(0);
+      break;
     case CUSTOM_OBJFUNC:
       objFun += weight * Total_Custom_ObjFunc;
       break;