speciesNames for Manifold EOS (AMReX-Combustion#542)

* simplify templated functions in EOS.cpp * rearrange template specializations in EOS.cpp so they are all in header; improve speciesNames function for manifold * SYCL ifdef for manifold speciesnames * pass host eosparm to reactors * ignitionDelay: remove one invalid call for manifold eos * fix dumb bug * clang-tidy unused arguments
ITV-RWTH · Dec 10, 2024 · 4584a1b · 4584a1b
1 parent e4fbc5c
commit 4584a1b
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Showing 11 changed files with 149 additions and 182 deletions.
diff --git a/Mechanisms/Null/mechanism.cpp b/Mechanisms/Null/mechanism.cpp
@@ -21,7 +21,11 @@ CKSYMS_STR(amrex::Vector<std::string>& kname)
 {
   kname.resize(NUM_SPECIES);
   for (int i = 0; i < NUM_SPECIES; ++i) {
+#if NUM_SPECIES == 1
+    kname[i] = "AIR";
+#else
     kname[i] = "X" + std::to_string(i);
+#endif
   }
 }
 

diff --git a/Source/Eos/EOS.H b/Source/Eos/EOS.H
@@ -32,13 +32,124 @@ static_assert(false, "Invalid EOS specified");
 namespace eos {
 
 template <typename EOSType>
-void atomic_weightsCHON(amrex::Real atwCHON[]);
+void
+atomic_weightsCHON(amrex::Real atwCHON[])
+{
+  amrex::Vector<std::string> ename;
+  CKSYME_STR(ename);
+  amrex::Real atw[NUM_ELEMENTS];
+  CKAWT(atw);
+  // CHON
+  for (int i = 0; i < 4; i++) {
+    atwCHON[i] = 0.0;
+  }
+  for (int i = 0; i < NUM_ELEMENTS; i++) {
+    if (ename[i] == "C") {
+      atwCHON[0] = atw[i];
+    }
+    if (ename[i] == "H") {
+      atwCHON[1] = atw[i];
+    }
+    if (ename[i] == "O") {
+      atwCHON[2] = atw[i];
+    }
+    if (ename[i] == "N") {
+      atwCHON[3] = atw[i];
+    }
+  }
+}
 
 template <typename EOSType>
-void element_compositionCHON(int ecompCHON[]);
+void
+element_compositionCHON(int ecompCHON[])
+{
+  amrex::Vector<std::string> ename;
+  CKSYME_STR(ename);
+  // CHON
+  int CHON[4] = {-1};
+  for (int i = 0; i < NUM_ELEMENTS; i++) {
+    if (ename[i] == "C") {
+      CHON[0] = i;
+    }
+    if (ename[i] == "H") {
+      CHON[1] = i;
+    }
+    if (ename[i] == "O") {
+      CHON[2] = i;
+    }
+    if (ename[i] == "N") {
+      CHON[3] = i;
+    }
+  }
+  int ecomp[NUM_SPECIES * NUM_ELEMENTS];
+  CKNCF(ecomp);
+  for (int i = 0; i < NUM_SPECIES; i++) {
+    for (int k = 0; k < 4; k++) {
+      if (CHON[k] > -1) {
+        ecompCHON[i * 4 + k] = ecomp[i * NUM_ELEMENTS + CHON[k]];
+      } else {
+        ecompCHON[i * 4 + k] = 0;
+      }
+    }
+  }
+}
+
+template <>
+inline void
+atomic_weightsCHON<GammaLaw>(amrex::Real* /*atwCHON[]*/)
+{
+  amrex::Error("atomic_weightsCHON not supported for GammaLaw EOS");
+}
+
+template <>
+inline void
+element_compositionCHON<GammaLaw>(int* /*ecompCHON[]*/)
+{
+  amrex::Error("element_compositionCHON not supported for GammaLaw EOS");
+}
+
+template <>
+inline void
+atomic_weightsCHON<Manifold>(amrex::Real* /*atwCHON[]*/)
+{
+  amrex::Error("atomic_weightsCHON not supported for Manifold EOS");
+}
+
+template <>
+inline void
+element_compositionCHON<Manifold>(int* /*ecompCHON[]*/)
+{
+  amrex::Error("element_compositionCHON not supported for Manifold EOS");
+}
 
 template <typename EOSType>
-void speciesNames(amrex::Vector<std::string>& spn);
+void
+speciesNames(
+  amrex::Vector<std::string>& spn, const EosParm<EOSType>* /*eparm*/ = nullptr)
+{
+  CKSYMS_STR(spn);
+}
+
+#ifndef AMREX_USE_SYCL
+template <>
+inline void
+speciesNames<Manifold>(
+  amrex::Vector<std::string>& spn, const EosParm<Manifold>* eparm)
+{
+  if (eparm == nullptr) {
+    amrex::Abort("Manifold EOS requires an EosParm input in order to determine "
+                 "species names");
+  }
+  spn.resize(NUM_SPECIES);
+  const auto* mani_data = eparm->manf_data;
+  for (int n = 0; n < MANIFOLD_DIM; n++) {
+    std::string nametmp = std::string(
+      &(mani_data->dimnames)[n * mani_data->len_str], mani_data->len_str);
+    spn[n] = amrex::trim(nametmp);
+  }
+  spn[MANIFOLD_DIM] = "XRHO";
+}
+#endif
 
 } // namespace eos
 } // namespace pele::physics

diff --git a/Source/Eos/EOS.cpp b/Source/Eos/EOS.cpp
diff --git a/Source/Eos/Make.package b/Source/Eos/Make.package
@@ -1,5 +1,4 @@
 CEXE_headers += EOS.H GammaLaw.H Fuego.H SRK.H
-CEXE_sources += EOS.cpp
 
 VPATH_LOCATIONS += $(PELE_PHYSICS_HOME)/Source/Eos
 INCLUDE_LOCATIONS += $(PELE_PHYSICS_HOME)/Source/Eos
diff --git a/Source/Reactions/ReactorBase.H b/Source/Reactions/ReactorBase.H
@@ -85,14 +85,17 @@ public:
   // the RK64 reactor
   virtual void set_eos_parm(
     const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
-      eosparm)
+      h_eosparm,
+    const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
+      d_eosparm)
   {
-    auto eos = pele::physics::PhysicsType::eos(eosparm);
+    auto eos = pele::physics::PhysicsType::eos(h_eosparm);
     if (eos.identifier() == "Manifold") {
       amrex::Abort(
         "Manifold EOS only supported with ReactorRK64 and ReactorNull for now");
     } else {
-      m_eosparm = eosparm;
+      m_h_eosparm = h_eosparm;
+      m_d_eosparm = d_eosparm;
     }
   }
 
@@ -102,7 +105,9 @@ protected:
   int verbose{0};
   amrex::GpuArray<amrex::Real, NUM_SPECIES + 1> m_typ_vals = {0.0};
   const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
-    m_eosparm;
+    m_h_eosparm;
+  const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
+    m_d_eosparm;
 };
 } // namespace pele::physics::reactions
 #endif
diff --git a/Source/Reactions/ReactorBase.cpp b/Source/Reactions/ReactorBase.cpp
@@ -8,7 +8,8 @@ ReactorBase::set_typ_vals_ode(const std::vector<amrex::Real>& ExtTypVals)
   const int size_ETV = static_cast<int>(ExtTypVals.size());
   AMREX_ALWAYS_ASSERT(size_ETV == static_cast<int>(m_typ_vals.size()));
   amrex::Vector<std::string> kname;
-  pele::physics::eos::speciesNames<pele::physics::PhysicsType::eos_type>(kname);
+  pele::physics::eos::speciesNames<pele::physics::PhysicsType::eos_type>(
+    kname, m_h_eosparm);
   int omp_thread = 0;
 
 #ifdef AMREX_USE_OMP

diff --git a/Source/Reactions/ReactorNull.H b/Source/Reactions/ReactorNull.H
@@ -88,9 +88,12 @@ public:
 
   void set_eos_parm(
     const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
-      eosparm) override
+      h_eosparm,
+    const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
+      d_eosparm) override
   {
-    m_eosparm = eosparm;
+    m_h_eosparm = h_eosparm;
+    m_d_eosparm = d_eosparm;
   }
 
 private:

diff --git a/Source/Reactions/ReactorNull.cpp b/Source/Reactions/ReactorNull.cpp
@@ -40,7 +40,7 @@ ReactorNull::react(
 #endif
 
   int captured_reactor_type = m_reactor_type;
-  const auto* leosparm = m_eosparm;
+  const auto* leosparm = m_d_eosparm;
 
   ParallelFor(box, [=] AMREX_GPU_DEVICE(int i, int j, int k) noexcept {
     amrex::Real renergy_loc =

diff --git a/Source/Reactions/ReactorRK64.H b/Source/Reactions/ReactorRK64.H
@@ -122,9 +122,12 @@ public:
 
   void set_eos_parm(
     const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
-      eosparm) override
+      h_eosparm,
+    const pele::physics::eos::EosParm<pele::physics::PhysicsType::eos_type>*
+      d_eosparm) override
   {
-    m_eosparm = eosparm;
+    m_h_eosparm = h_eosparm;
+    m_d_eosparm = d_eosparm;
   }
 
 private: