Improve warning messages in C++

include/cantera/base/global.h

@@ -187,6 +187,26 @@ void warn_deprecated(const std::string& method, const std::string& extra="");
 //! @copydoc Application::suppress_deprecation_warnings
 void suppress_deprecation_warnings();
 
+//! helper function passing user warning to global handler
+void _warn_user(const std::string& method, const std::string& extra);
+
+/*!
+ * Print a user warning raised from *method*.
+ *
+ * @param method  method name
+ * @param msg  Python-style format string with the following arguments
+ * @param args  arguments for the format string
+ */
+template <typename... Args>
+void warn_user(const std::string& method, const std::string& msg,
+               const Args&... args) {
+    if (sizeof...(args) == 0) {
+        _warn_user(method, msg);
+    } else {
+        _warn_user(method, fmt::format(msg, args...));
+    }
+}
+
 //! @copydoc Application::make_deprecation_warnings_fatal
 void make_deprecation_warnings_fatal();
 

interfaces/cython/cantera/ck2yaml.py

@@ -620,7 +620,7 @@ def __init__(self, A=0.0, T3=0.0, T1=0.0, T2=None):
 
     def reduce(self, output):
         troe = FlowMap([('A', self.A), ('T3', self.T3), ('T1', self.T1)])
-        if self.T2:
+        if self.T2 is not None:
             troe['T2'] = self.T2
         output['Troe'] = troe
 

src/base/application.cpp

@@ -170,7 +170,14 @@ void Application::warn_deprecated(const std::string& method,
         return;
     }
     warnings.insert(method);
-    writelog("WARNING: '" + method + "' is deprecated. " + extra);
+    writelog(fmt::format("DeprecationWarning: {}: {}", method, extra));
+    writelogendl();
+}
+
+void Application::warn_user(const std::string& method,
+                            const std::string& extra)
+{
+    writelog(fmt::format("CanteraWarning: {}: {}", method, extra));
     writelogendl();
 }
 

src/base/application.h

@@ -347,6 +347,10 @@ class Application
         m_fatal_deprecation_warnings = true;
     }
 
+    //! Print a user warning arising during usage of *method*. Additional
+    //! information can be specified in *extra*.
+    void warn_user(const std::string& method, const std::string& extra="");
+
     //! Globally disable printing of warnings about problematic thermo data,
     //! e.g. NASA polynomials with discontinuities at the midpoint temperature.
     void suppress_thermo_warnings(bool suppress=true) {

src/base/global.cpp

@@ -56,6 +56,11 @@ void warn_deprecated(const std::string& method, const std::string& extra)
     app()->warn_deprecated(method, extra);
 }
 
+void _warn_user(const std::string& method, const std::string& extra)
+{
+    app()->warn_user(method, extra);
+}
+
 void suppress_deprecation_warnings()
 {
     app()->suppress_deprecation_warnings();

src/equil/ChemEquil.cpp

@@ -111,9 +111,10 @@ void ChemEquil::initialize(thermo_t& s)
                 // the element should be an electron... if it isn't
                 // print a warning.
                 if (s.atomicWeight(m) > 1.0e-3) {
-                    writelog("WARNING: species {} has {} atoms of element {},"
-                             " but this element is not an electron.\n",
-                             s.speciesName(k), s.nAtoms(k,m), s.elementName(m));
+                    warn_user("ChemEquil::initialize",
+                        "species {} has {} atoms of element {}, "
+                        "but this element is not an electron.",
+                        s.speciesName(k), s.nAtoms(k,m), s.elementName(m));
                 }
             }
         }
@@ -583,9 +584,9 @@ int ChemEquil::equilibrate(thermo_t& s, const char* XYstr,
 
             if (s.temperature() > s.maxTemp() + 1.0 ||
                     s.temperature() < s.minTemp() - 1.0) {
-                writelog("Warning: Temperature ({} K) outside valid range of "
-                         "{} K to {} K\n",
-                         s.temperature(), s.minTemp(), s.maxTemp());
+                warn_user("ChemEquil::equilibrate",
+                    "Temperature ({} K) outside valid range of {} K "
+                    "to {} K", s.temperature(), s.minTemp(), s.maxTemp());
             }
             return 0;
         }
@@ -657,7 +658,8 @@ int ChemEquil::equilibrate(thermo_t& s, const char* XYstr,
             }
         }
         if (fctr != 1.0 && loglevel > 0) {
-            writelogf("WARNING Soln Damping because of bounds: %g\n", fctr);
+            warn_user("ChemEquil::equilibrate",
+                "Soln Damping because of bounds: %g", fctr);
         }
 
         // multiply the step by the scaling factor

src/equil/vcs_VolPhase.cpp

@@ -587,7 +587,8 @@ void vcs_VolPhase::setPtrThermoPhase(ThermoPhase* tp_ptr)
     size_t nelem = TP_ptr->nElements();
     if (nsp != m_numSpecies) {
         if (m_numSpecies != 0) {
-            plogf("Warning Nsp != NVolSpeces: %d %d \n", nsp, m_numSpecies);
+            warn_user("vcs_VolPhase::setPtrThermoPhase",
+                "Nsp != NVolSpeces: {} {}", nsp, m_numSpecies);
         }
         resize(VP_ID_, nsp, nelem, PhaseName.c_str());
     }

src/kinetics/Falloff.cpp

@@ -8,6 +8,7 @@
 
 #include "cantera/base/stringUtils.h"
 #include "cantera/base/ctexceptions.h"
+#include "cantera/base/global.h"
 #include "cantera/kinetics/Falloff.h"
 
 namespace Cantera
@@ -43,6 +44,15 @@ void Troe::init(const vector_fp& c)
     }
 
     if (c.size() == 4) {
+        if (std::abs(c[3]) < SmallNumber) {
+            warn_user("Troe::init",
+                "Unexpected parameter value T2=0. Omitting exp(T2/T) term from "
+                "falloff expression. To suppress this warning, remove value "
+                "for T2 from the input file. In the unlikely case that the "
+                "exp(T2/T) term should be included with T2 effectively equal "
+                "to 0, set T2 to a sufficiently small value "
+                "(i.e. T2 < 1e-16).");
+        }
         m_t2 = c[3];
     }
 }

src/kinetics/Reaction.cpp

@@ -390,19 +390,25 @@ void readFalloff(FalloffReaction& R, const AnyMap& node)
         vector_fp params{
             f["A"].asDouble(),
             f["T3"].asDouble(),
-            f["T1"].asDouble(),
-            f.getDouble("T2", 0.0)
+            f["T1"].asDouble()
         };
+        if (f.hasKey("T2")) {
+            params.push_back(f["T2"].asDouble());
+        }
         R.falloff = newFalloff("Troe", params);
     } else if (node.hasKey("SRI")) {
         auto& f = node["SRI"].as<AnyMap>();
         vector_fp params{
             f["A"].asDouble(),
             f["B"].asDouble(),
-            f["C"].asDouble(),
-            f.getDouble("D", 1.0),
-            f.getDouble("E", 0.0)
+            f["C"].asDouble()
         };
+        if (f.hasKey("D")) {
+            params.push_back(f["D"].asDouble());
+        }
+        if (f.hasKey("E")) {
+            params.push_back(f["E"].asDouble());
+        }
         R.falloff = newFalloff("SRI", params);
     } else {
         R.falloff = newFalloff("Lindemann", {});

src/oneD/Domain1D.cpp

@@ -129,9 +129,9 @@ void Domain1D::restore(const XML_Node& dom, doublereal* soln, int loglevel)
         getFloatArray(*nodes[i], values, false);
         if (values.size() != nComponents()) {
             if (loglevel > 0) {
-                writelog("Warning: Domain1D::restore: Got an array of length {}"
-                    " when one of length {} was expected. "
-                    "Tolerances for individual species may not be preserved.\n",
+                warn_user("Domain1D::restore", "Received an array of length "
+                    "{} when one of length {} was expected. Tolerances for "
+                    "individual species may not be preserved.",
                     values.size(), nComponents());
             }
             // The number of components will differ when restoring from a

src/oneD/Sim1D.cpp

@@ -124,8 +124,8 @@ void Sim1D::restore(const std::string& fname, const std::string& id,
     for (size_t m = 0; m < nDomains(); m++) {
         Domain1D& dom = domain(m);
         if (loglevel > 0 && xd[m]->attrib("id") != dom.id()) {
-            writelog("Warning: domain names do not match: '" +
-                     (*xd[m])["id"] + + "' and '" + dom.id() + "'\n");
+            warn_user("Sim1D::restore", "Domain names do not match: "
+                "'{} and '{}'", (*xd[m])["id"], dom.id());
         }
         dom.resize(domain(m).nComponents(), intValue((*xd[m])["points"]));
     }

src/oneD/StFlow.cpp

@@ -760,7 +760,7 @@ void StFlow::restore(const XML_Node& dom, doublereal* soln, int loglevel)
             // This may occur when restoring from a mechanism with a different
             // number of species.
             if (loglevel > 0) {
-                writelog("\nWarning: StFlow::restore: species_enabled is "
+                warn_user("StFlow::restore", "species_enabled is "
                     "length {} but should be length {}. Enabling all species "
                     "equations by default.", x.size(), m_nsp);
             }

src/thermo/MixtureFugacityTP.cpp

@@ -708,11 +708,13 @@ doublereal MixtureFugacityTP::calculatePsat(doublereal TKelvin, doublereal& mola
             }
         }
         if (!foundGas || !foundLiquid) {
-            writelog("error couldn't find a starting pressure\n");
+            warn_user("MixtureFugacityTP::calculatePsat",
+                "could not find a starting pressure; exiting.");
             return 0.0;
         }
         if (presGas != presLiquid) {
-            writelog("error couldn't find a starting pressure\n");
+            warn_user("MixtureFugacityTP::calculatePsat",
+                "could not find a starting pressure; exiting");
             return 0.0;
         }
 

src/thermo/NasaPoly2.cpp

@@ -34,28 +34,31 @@ void NasaPoly2::validate(const std::string& name)
 
     double delta = cp_low - cp_high;
     if (fabs(delta/(fabs(cp_low)+1.0E-4)) > 0.01) {
-        writelog("\n\n**** WARNING ****\nFor species {}, discontinuity"
-                 " in cp/R detected at Tmid = {}\n", name, m_midT);
-        writelog("\tValue computed using low-temperature polynomial:  {}\n", cp_low);
-        writelog("\tValue computed using high-temperature polynomial: {}\n", cp_high);
+        warn_user("NasaPoly2::validate",
+            "\nFor species {}, discontinuity in cp/R detected at Tmid = {}\n"
+            "\tValue computed using low-temperature polynomial:  {}\n"
+            "\tValue computed using high-temperature polynomial: {}\n",
+            name, m_midT, cp_low, cp_high);
     }
 
     // enthalpy
     delta = h_low - h_high;
     if (fabs(delta/cp_low) > 0.001) {
-        writelog("\n\n**** WARNING ****\nFor species {}, discontinuity"
-                 " in h/RT detected at Tmid = {}\n", name, m_midT);
-        writelog("\tValue computed using low-temperature polynomial:  {}\n", h_low);
-        writelog("\tValue computed using high-temperature polynomial: {}\n", h_high);
+        warn_user("NasaPoly2::validate",
+            "\nFor species {}, discontinuity in h/RT detected at Tmid = {}\n"
+            "\tValue computed using low-temperature polynomial:  {}\n"
+            "\tValue computed using high-temperature polynomial: {}\n",
+            name, m_midT, h_low, h_high);
     }
 
     // entropy
     delta = s_low - s_high;
     if (fabs(delta/(fabs(s_low)+cp_low)) > 0.001) {
-        writelog("\n\n**** WARNING ****\nFor species {}, discontinuity"
-                 " in s/R detected at Tmid = {}\n", name, m_midT);
-        writelog("\tValue computed using low-temperature polynomial:  {}\n", s_low);
-        writelog("\tValue computed using high-temperature polynomial: {}\n", s_high);
+        warn_user("NasaPoly2::validate",
+            "\nFor species {}, discontinuity in s/R detected at Tmid = {}\n"
+            "\tValue computed using low-temperature polynomial:  {}\n"
+            "\tValue computed using high-temperature polynomial: {}\n",
+            name, m_midT, s_low, s_high);
     }
 }
 

src/thermo/PDSS_HKFT.cpp

@@ -314,10 +314,11 @@ void PDSS_HKFT::initThermo()
                 " not consistent with G and S: {} vs {} cal gmol-1",
                 sname, Hcalc/toSI("cal/gmol"), m_deltaH_formation_tr_pr);
         } else {
-            writelog("PDSS_HKFT::initThermo() WARNING: DHjmol for {} is not"
-                " consistent with G and S: calculated {} vs input {} cal gmol-1",
-                sname, Hcalc/toSI("cal/gmol"), m_deltaH_formation_tr_pr);
-            writelog("                                : continuing with consistent DHjmol = {}", Hcalc/toSI("cal/gmol"));
+            warn_user("PDSS_HKFT::initThermo",
+                "DHjmol for {} is not consistent with G and S: calculated {} "
+                "vs input {} cal gmol-1; continuing with consistent DHjmol = {}",
+                sname, Hcalc/toSI("cal/gmol"), m_deltaH_formation_tr_pr,
+                Hcalc/toSI("cal/gmol"));
             m_deltaH_formation_tr_pr = Hcalc / toSI("cal/gmol");
         }
     }

src/thermo/RedlichKwongMFTP.cpp

@@ -1289,9 +1289,9 @@ int RedlichKwongMFTP::NicholsSolve(double TKelvin, double pres, doublereal a, do
             if (fabs(tmp) > 1.0E-4) {
                 for (int j = 0; j < 3; j++) {
                     if (j != i && fabs(Vroot[i] - Vroot[j]) < 1.0E-4 * (fabs(Vroot[i]) + fabs(Vroot[j]))) {
-                        writelog("RedlichKwongMFTP::NicholsSolve(T = {}, p = {}):"
-                                 " WARNING roots have merged: {}, {}\n",
-                                 TKelvin, pres, Vroot[i], Vroot[j]);
+                        warn_user("RedlichKwongMFTP::NicholsSolve",
+                            "roots have merged: {}, {} (T = {}, p = {})",
+                            Vroot[i], Vroot[j], TKelvin, pres);
                     }
                 }
             }
@@ -1349,9 +1349,9 @@ int RedlichKwongMFTP::NicholsSolve(double TKelvin, double pres, doublereal a, do
             }
         }
         if ((fabs(res) > 1.0E-14) && (fabs(res) > 1.0E-14 * fabs(dresdV) * fabs(Vroot[i]))) {
-            writelog("RedlichKwongMFTP::NicholsSolve(T = {}, p = {}): "
-                "WARNING root didn't converge V = {}", TKelvin, pres, Vroot[i]);
-            writelogendl();
+            warn_user("RedlichKwongMFTP::NicholsSolve",
+                "root did not converge: V = {} (T = {}, p = {})",
+                Vroot[i], TKelvin, pres);
         }
     }
 

src/transport/MMCollisionInt.cpp

@@ -428,8 +428,9 @@ void MMCollisionInt::fit_omega22(int degree, doublereal deltastar,
     w[0]= -1.0;
     double rmserr = polyfit(n, degree, logT, values.data(), w.data(), o22);
     if (m_loglevel > 0 && rmserr > 0.01) {
-        writelogf("Warning: RMS error = %12.6g in omega_22 fit"
-                  "with delta* = %12.6g\n", rmserr, deltastar);
+        warn_user("MMCollisionInt::fit_omega22",
+            "RMS error = {:12.6g} in omega_22 fit "
+            "with delta* = {:12.6g}", rmserr, deltastar);
     }
 }
 
@@ -474,17 +475,20 @@ void MMCollisionInt::fit(int degree, doublereal deltastar,
 
         writelog("astar = [" + vec2str(vector_fp(a, a+degree+1))+ "]\n");
         if (rmserr > 0.01) {
-            writelogf("Warning: RMS error = %12.6g for A* fit\n", rmserr);
+            warn_user("MMCollisionInt::fit",
+                "RMS error = {:12.6g} for A* fit", rmserr);
         }
 
         writelog("bstar = [" + vec2str(vector_fp(b, b+degree+1))+ "]\n");
         if (rmserr > 0.01) {
-            writelogf("Warning: RMS error = %12.6g for B* fit\n", rmserr);
+            warn_user("MMCollisionInt::fit",
+                "RMS error = {:12.6g} for B* fit", rmserr);
         }
 
         writelog("cstar = [" + vec2str(vector_fp(c, c+degree+1))+ "]\n");
         if (rmserr > 0.01) {
-            writelogf("Warning: RMS error = %12.6g for C* fit\n", rmserr);
+            warn_user("MMCollisionInt::fit",
+                "RMS error = {:12.6g} for C* fit", rmserr);
         }
     }
 }

test/data/surface1-gas.inp

@@ -55,7 +55,7 @@ HO2 + HO2 <=> O2 + H2O2                       1.320E+11  0.000      -6.820
     DUPLICATE
 OH + OH (+M) <=> H2O2 (+M)                    7.230E+19  -0.370     0.000 
   LOW /                                       5.530E+13  -0.760     0.000 / 
-  TROE / 0.5 0. 0. 0. /
+  TROE / 0.5 0. 0. /
   H2 / 1. / H2O / 6.5 / O2 / 0.4 /
 OH + H2O2 <=> HO2 + H2O                       5.400E+12  0.000      4.200 
 END