added explicit eig_eps_key assignment in implicit 'M' case, updated t…

…hrow error msgs
Cantera · Oct 21, 2024 · 5a2c7f8 · 5a2c7f8
1 parent 2e93c1f
commit 5a2c7f8
Showing 1 changed file with 41 additions and 25 deletions.
diff --git a/src/kinetics/LinearBurkeRate.cpp b/src/kinetics/LinearBurkeRate.cpp
@@ -107,18 +107,22 @@ void LinearBurkeRate::setParameters(const AnyMap& node, const UnitStack& rate_un
             " pressure-dependent-Arrhenius (PLOG), falloff (Troe form), or Chebyshev"
             " format.", eqn);
     }
-    string eig_eps_key;
-    // If using eig0 for all colliders, then it is mandatory to specify an eig0 value
-    // for the reference collider
-    if (colliders[0].hasKey("eig0")){
-        eig_eps_key = "eig0";
-    }
     AnyMap params;
     params["A"] = 1.0;
     params["b"] = 0.0;
     params["Ea"] = 0.0;
     m_epsObj_M = ArrheniusRate(AnyValue(params), colliders[0].units(), eps_units);
     m_colliderInfo["M"] = colliders[0];
+    string eig_eps_key;
+    // If using eig0 for all colliders, then it is mandatory to specify an eig0 value
+    // for the reference collider
+    if (colliders[0].hasKey("eig0")){
+        eig_eps_key = "eig0";
+    }
+    else {
+        eig_eps_key = "efficiency";
+        colliders[0][eig_eps_key] = params;
+    }
     // Start at 1 because index 0 is for "M"
     for (size_t i = 1; i < colliders.size(); i++){
         if (!colliders[i].hasKey("name")) {
@@ -127,29 +131,41 @@ void LinearBurkeRate::setParameters(const AnyMap& node, const UnitStack& rate_un
                 " has no 'name' defined.", i, eqn);
         }
         auto nm = colliders[i]["name"].asString();
-        if (!colliders[i].hasKey("efficiency") && !colliders[0].hasKey("eig0")) {
-            throw InputFileError("LinearBurkeRate::setParameters", m_input,
-                "Collider '{}' in reaction '{}' lacks an 'efficiency' or 'eig0' key.",
-                nm, eqn);
-        }
-        if (eig_eps_key.empty()) {
-            if (colliders[i].hasKey("efficiency") && !colliders[i].hasKey("eig0")) {
-                eig_eps_key = "efficiency";
-            } else if (colliders[i].hasKey("eig0") && !colliders[i].hasKey("efficiency")) {
+        if (eig_eps_key == "eig0"){ // 'M' has 'eig0'
+            if (!colliders[i].hasKey("eig0") && !colliders[i].hasKey("efficiency")){
+                throw InputFileError("LinearBurkeRate::setParameters", m_input,
+                    "Collider '{}' in reaction '{}' lacks an 'eig0' key.",
+                    nm, eqn);
+            } else if (!colliders[i].hasKey("eig0") && colliders[i].hasKey("efficiency")){
                 throw InputFileError("LinearBurkeRate::setParameters", m_input,
-                    "'eig0' must be specified for 'M' in reaction '{}', since the other"
-                    " colliders are specified according to the same parameter.", eqn);
-            } else{
+                    "Since 'M' has been explicitly given 'eig0', all other "
+                    "colliders must receive 'eig0' as well. No mixing and matching "
+                    "of 'eig0' and 'efficiency' is allowed.", eqn);
+            } else if (colliders[i].hasKey("eig0") && colliders[i].hasKey("efficiency")){
                 throw InputFileError("LinearBurkeRate::setParameters", m_input,
                     "Collider '{}' in reaction '{}' cannot contain both 'efficiency'"
-                    " and 'eig0'. Any additional colliders must also make same choice"
-                    " as that of M.", nm, eqn);
+                    " and 'eig0'. All additional colliders must also make the"
+                    " same choice as that of 'M'.", nm, eqn);
+            }
+        }
+        else { // 'M' has 'efficiency'
+            if (!colliders[i].hasKey("efficiency") && !colliders[i].hasKey("eig0")){
+                throw InputFileError("LinearBurkeRate::setParameters", m_input,
+                    "Collider '{}' in reaction '{}' lacks an 'efficiency' key.",
+                    nm, eqn);
+            } else if (!colliders[i].hasKey("efficiency") && colliders[i].hasKey("eig0")){
+                throw InputFileError("LinearBurkeRate::setParameters", m_input,
+                    "Since 'M' has been (implicitly) given 'efficiency', all other "
+                    "colliders must also receive an 'efficiency'. No mixing and matching "
+                    "of 'efficiency' and 'eig0' is allowed.\nIf you wish to define all "
+                    "colliders according to 'eig0' instead, then an 'eig0' value must "
+                    "be explicitly provided for 'M' as well.", eqn);
+            } else if (colliders[i].hasKey("efficiency") && colliders[i].hasKey("eig0")){
+                throw InputFileError("LinearBurkeRate::setParameters", m_input,
+                    "Collider '{}' in reaction '{}' cannot contain both 'eig0'"
+                    " and 'efficiency'. All additional colliders must also make the"
+                    " same choice as that of 'M'.", nm, eqn);
             }
-        } else if (!colliders[i].hasKey(eig_eps_key)) {
-            throw InputFileError("LinearBurkeRate::setParameters", m_input,
-                "All collision efficiencies in reaction '{}' must be defined uniformly"
-                " as either 'eig0' or 'efficiency'. No mixing and matching is allowed.",
-                eqn);
         }
         // Save data to m_colliderInfo, which will make it accessible by getParameters
         m_colliderInfo[colliders[i]["name"].asString()] = colliders[i];