Added eosparm object for spray manifold model (#604)

* Updating code to a state in which it compiles with dummy eos calls

* pushing for bruce to check

* I now have a version that I am unable to compile and run without errors. But this version still includes PeleLMeX.H and is not meant to be a permanent solution to include spray monifold model. The version without PeleLMeX header file will be committed soon

* compiles error free. but need to remove pelelmex.h header file

* Removed PeleLMeX header files. should work independent of pelelmex now

* Removed unnecessary comments

* modified InterpolateGasPhase to include eos call

* Modified spraySetup and readSprayParams functions to include default eosparm argument

* Removed unnecessary comments

* addressing reviewer suggestions to draft pr #604

* clang tidying

* including pr reviewer suggestions

* Moved spraydata eosparm initialisation to spraySetup.

* Clang tidyied. Addressed Bruce's latest suggestions

* Made changes in spraySetup () to include host and device parm pointers

* UPdating amrex

* Unused parameters

---------

Co-authored-by: Bruce Perry <Bruce.Perry@nrel.gov>

Author: SreejithNREL

Source/Eos/Manifold.H

@@ -147,6 +147,15 @@ struct Manifold
     amrex::Error("RTY2Cv is not yet implemented for Manifold EOS");
   }
 
+  // Adding a dummy T2Cpi function
+  AMREX_GPU_HOST_DEVICE
+  AMREX_FORCE_INLINE
+  static void T2Cpi(const amrex::Real /*T*/, amrex::Real* /*Cpi[NUM_SPECIES]*/)
+  {
+    // TODO: FIXME (T2Cpi need to be implemented for manifold model)
+    amrex::Abort("\nT2Cpi is not yet implemented for Maniold model");
+  }
+
   AMREX_GPU_HOST_DEVICE
   AMREX_FORCE_INLINE
   static void
@@ -172,6 +181,18 @@ struct Manifold
     // amrex::Error("TY2Cp is not yet implemented for Manifold EOS");
   }
 
+  AMREX_GPU_HOST_DEVICE
+  AMREX_FORCE_INLINE
+  void EY2T(
+    const amrex::Real /*E*/, const amrex::Real Y[NUM_SPECIES], amrex::Real& T)
+  {
+    if (eosparm->compute_temperature) {
+      manfunc.get_func()->get_value(eosparm->idx_T, Y, T);
+    } else {
+      T = 1.0;
+    }
+  }
+
   AMREX_GPU_HOST_DEVICE
   AMREX_FORCE_INLINE
   void REY2T(

Source/Spray/Drag.H

@@ -170,7 +170,7 @@ calculateSpraySource(
     pele::physics::EosType,
     pele::physics::TransportType> const* trans_parm)
 {
-  auto eos = pele::physics::PhysicsType::eos();
+  auto eos = pele::physics::PhysicsType::eos(fdat.eosparm);
   SprayUnits SPU;
   const amrex::Real rule = 1. / 3.;
   const amrex::Real C_eps = 1.E-15;

Source/Spray/SprayFuelData.H

@@ -125,6 +125,9 @@ struct SprayData
 
   // Instance of the liquid properties for the specified model
   pele::physics::SprayProps::LiqPropType liqprops;
+  // adding a eosparm here to be used with Spray and manifold
+  const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
+    eosparm;
 
   // Estimate the boil temperature
   AMREX_GPU_HOST_DEVICE

Source/Spray/SprayInterpolation.H

@@ -96,6 +96,19 @@ check_bounds(
   return false;
 }
 
+AMREX_GPU_DEVICE AMREX_FORCE_INLINE void InterpolateGasPhase(
+  GasPhaseVals& gpv,
+  const amrex::Box& state_box,
+  amrex::Array4<const amrex::Real> const& rhoarr,
+  amrex::Array4<const amrex::Real> const& rhoYarr,
+  amrex::Array4<const amrex::Real> const& Tarr,
+  amrex::Array4<const amrex::Real> const& momarr,
+  amrex::Array4<const amrex::Real> const& engarr,
+  const amrex::IntVect* indx_array,
+  const amrex::Real* weights,
+  const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
+    eosparm = nullptr);
+
 AMREX_GPU_DEVICE AMREX_FORCE_INLINE void
 InterpolateGasPhase(
   GasPhaseVals& gpv,
@@ -106,9 +119,11 @@ InterpolateGasPhase(
   amrex::Array4<const amrex::Real> const& momarr,
   amrex::Array4<const amrex::Real> const& engarr,
   const amrex::IntVect* indx_array,
-  const amrex::Real* weights)
+  const amrex::Real* weights,
+  const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
+    eosparm)
 {
-  auto eos = pele::physics::PhysicsType::eos();
+  auto eos = pele::physics::PhysicsType::eos(eosparm);
 #ifdef PELELM_USE_SPRAY
   amrex::ignore_unused(engarr);
 #endif

Source/Spray/SprayParticles.H

@@ -83,7 +83,12 @@ public:
     const amrex::Real num_ppp = 1.);
 
   /// \brief Setup spray parameters
-  static void spraySetup(const amrex::Real* body_force);
+  static void spraySetup(
+    const amrex::Real* body_force,
+    pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
+      eosparms_h = nullptr,
+    const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
+      eosparms_d = nullptr);
 
   /// \brief Read in spray parameters from input file
   static void readSprayParams(int& particle_verbose);

Source/Spray/SprayParticles.cpp

@@ -330,7 +330,7 @@ SprayParticleContainer::updateParticles(
       amrex::ParallelFor(Np, [=] AMREX_GPU_DEVICE(int pid) noexcept {
         ParticleType& p = pstruct[pid];
         if (p.id() > 0) {
-          auto eos = pele::physics::PhysicsType::eos();
+          auto eos = pele::physics::PhysicsType::eos(fdat->eosparm);
           SprayUnits SPU;
           GasPhaseVals gpv;
           GpuArray<Real, SPRAY_FUEL_NUM>
@@ -385,7 +385,7 @@ SprayParticleContainer::updateParticles(
             gpv.reset();
             InterpolateGasPhase(
               gpv, state_box, rhoarr, rhoYarr, Tarr, momarr, engarr,
-              indx_array.data(), weights.data());
+              indx_array.data(), weights.data(), fdat->eosparm);
             // Solve for avg mw and pressure at droplet location
             fdat->calcBoilT(gpv, cBoilT.data());
             if (is_film) {

Source/Spray/SpraySetup.cpp

@@ -54,7 +54,9 @@ SprayParticleContainer::readSprayParams(int& particle_verbose)
   // Must match the number specified at compile time
   const int nfuel = pp.countval("fuel_species");
   if (nfuel != SPRAY_FUEL_NUM) {
-    Abort("Number of fuel species in input file must match SPRAY_FUEL_NUM");
+    amrex::Abort(
+      "Error! Number of fuel species in input file must match "
+      "SPRAY_FUEL_NUM");
   }
 
   std::vector<std::string> fuel_names;
@@ -202,12 +204,17 @@ SprayParticleContainer::readSprayParams(int& particle_verbose)
 }
 
 void
-SprayParticleContainer::spraySetup(const Real* body_force)
+SprayParticleContainer::spraySetup(
+  const Real* body_force,
+  pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>* eosparms_h,
+  const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
+    eosparms_d)
 {
 #if NUM_SPECIES > 1
   Vector<std::string> spec_names;
   pele::physics::eos::speciesNames<pele::physics::PhysicsType::eos_type>(
-    spec_names);
+    spec_names, eosparms_h);
+
   for (int i = 0; i < SPRAY_FUEL_NUM; ++i) {
     for (int ns = 0; ns < NUM_SPECIES; ++ns) {
       std::string gas_spec = spec_names[ns];
@@ -239,7 +246,7 @@ SprayParticleContainer::spraySetup(const Real* body_force)
 #endif
   SprayUnits SPU;
   Vector<Real> fuelEnth(NUM_SPECIES);
-  auto eos = pele::physics::PhysicsType::eos();
+  auto eos = pele::physics::PhysicsType::eos(eosparms_h);
   eos.T2Hi(m_sprayData->liqprops.ref_T, fuelEnth.data());
   for (int ns = 0; ns < SPRAY_FUEL_NUM; ++ns) {
     const int fspec = m_sprayData->indx[ns];
@@ -249,7 +256,9 @@ SprayParticleContainer::spraySetup(const Real* body_force)
   for (int dir = 0; dir < AMREX_SPACEDIM; ++dir) {
     m_sprayData->body_force[dir] = body_force[dir];
   }
+  m_sprayData->eosparm = eosparms_d;
   Gpu::copy(Gpu::hostToDevice, m_sprayData, m_sprayData + 1, d_sprayData);
+  m_sprayData->eosparm = eosparms_h;
   Gpu::streamSynchronize();
   ParallelDescriptor::Barrier();
 }