[1D/Examples] eliminate unnecessary setting of tolerances

For most problems, these new default tolerances for both time stepping and steady state solves are more likely to converge than tighter tolerances, but still give well-resolved results. Tighter tolerances are required in some cases, e.g. when evaluating sensitivity coefficients by finite difference.
Cantera · Mar 27, 2016 · b56094b · b56094b
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Showing 13 changed files with 5 additions and 86 deletions.
diff --git a/include/cantera/oneD/Domain1D.h b/include/cantera/oneD/Domain1D.h
@@ -146,10 +146,11 @@ class Domain1D
         m_name.resize(m_nv,"");
         m_max.resize(m_nv, 0.0);
         m_min.resize(m_nv, 0.0);
-        m_rtol_ss.resize(m_nv, 1.0e-8);
-        m_atol_ss.resize(m_nv, 1.0e-15);
-        m_rtol_ts.resize(m_nv, 1.0e-8);
-        m_atol_ts.resize(m_nv, 1.0e-15);
+        // Default error tolerances for all domains
+        m_rtol_ss.resize(m_nv, 1.0e-4);
+        m_atol_ss.resize(m_nv, 1.0e-9);
+        m_rtol_ts.resize(m_nv, 1.0e-4);
+        m_atol_ts.resize(m_nv, 1.0e-11);
         m_points = np;
         m_z.resize(np, 0.0);
         m_slast.resize(m_nv * m_points, 0.0);

diff --git a/interfaces/cython/cantera/examples/kinetics/extract_submechanism.py b/interfaces/cython/cantera/examples/kinetics/extract_submechanism.py
@@ -63,10 +63,6 @@ def solve_flame(gas):
     sim.reactants.mdot = 0.12 # kg/m^2/s
     sim.products.mdot = 0.06 # kg/m^2/s
 
-    sim.flame.set_steady_tolerances(default=[1.0e-7, 1.0e-13])
-    sim.flame.set_transient_tolerances(default=[1.0e-7, 1.0e-11])
-    sim.set_initial_guess()
-
     sim.energy_enabled = False
     sim.solve(0, refine_grid=False)
     sim.set_refine_criteria(ratio=3, slope=0.1, curve=0.2)

diff --git a/interfaces/cython/cantera/examples/onedim/adiabatic_flame.py b/interfaces/cython/cantera/examples/onedim/adiabatic_flame.py
@@ -12,8 +12,6 @@
 reactants = 'H2:1.1, O2:1, AR:5'  # premixed gas composition
 
 width = 0.03  # m
-tol_ss = [1.0e-5, 1.0e-13]  # [rtol atol] for steady-state problem
-tol_ts = [1.0e-4, 1.0e-13]  # [rtol atol] for time stepping
 loglevel = 1  # amount of diagnostic output (0 to 8)
 refine_grid = True  # 'True' to enable refinement, 'False' to disable
 
@@ -24,9 +22,6 @@
 
 # Flame object
 f = ct.FreeFlame(gas, width=width)
-f.flame.set_steady_tolerances(default=tol_ss)
-f.flame.set_transient_tolerances(default=tol_ts)
-
 f.show_solution()
 
 # Solve with the energy equation disabled

diff --git a/interfaces/cython/cantera/examples/onedim/burner_flame.py b/interfaces/cython/cantera/examples/onedim/burner_flame.py
@@ -11,8 +11,6 @@
 reactants = 'H2:1.5, O2:1, AR:7'  # premixed gas composition
 
 width = 0.5 # m
-tol_ss = [1.0e-5, 1.0e-13]  # [rtol atol] for steady-state problem
-tol_ts = [1.0e-4, 1.0e-10]  # [rtol atol] for time stepping
 loglevel = 1  # amount of diagnostic output (0 to 5)
 refine_grid = 1  # 1 to enable refinement, 0 to disable
 
@@ -23,8 +21,6 @@
 f.burner.mdot = mdot
 
 f.set_initial_guess()
-f.flame.set_steady_tolerances(default=tol_ss)
-f.flame.set_transient_tolerances(default=tol_ts)
 f.show_solution()
 
 f.energy_enabled = False

diff --git a/interfaces/cython/cantera/examples/onedim/diffusion_flame.py b/interfaces/cython/cantera/examples/onedim/diffusion_flame.py
@@ -18,9 +18,6 @@
 
 width = 0.02 # Distance between inlets is 2 cm
 
-tol_ss = [1.0e-5, 1.0e-12]  # [rtol, atol] for steady-state problem
-tol_ts = [5.0e-4, 1.0e-11]  # [rtol, atol] for time stepping
-
 loglevel = 1  # amount of diagnostic output (0 to 5)
 refine_grid = 1   # 1 to enable refinement, 0 to disable
 
@@ -43,10 +40,6 @@
 f.oxidizer_inlet.X = comp_o
 f.oxidizer_inlet.T = tin_o
 
-# Set error tolerances
-f.flame.set_steady_tolerances(default=tol_ss)
-f.flame.set_transient_tolerances(default=tol_ts)
-
 # Set the boundary emissivities
 f.set_boundary_emissivities(0.0, 0.0)
 # Turn radiation off

diff --git a/interfaces/cython/cantera/examples/onedim/diffusion_flame_batch.py b/interfaces/cython/cantera/examples/onedim/diffusion_flame_batch.py
@@ -50,13 +50,8 @@
 f.oxidizer_inlet.X = 'O2:1'
 f.oxidizer_inlet.T = 300  # K
 
-# Define relative and absolute error tolerances
-f.flame.set_steady_tolerances(default=[1.0e-5, 1.0e-12])
-f.flame.set_transient_tolerances(default=[5.0e-4, 1.0e-11])
-
 # Set refinement parameters, if used
 f.set_refine_criteria(ratio=3.0, slope=0.1, curve=0.2, prune=0.03)
-f.set_grid_min(1e-20)
 
 # Define a limit for the maximum temperature below which the flame is
 # considered as extinguished and the computation is aborted

diff --git a/interfaces/cython/cantera/examples/onedim/diffusion_flame_extinction.py b/interfaces/cython/cantera/examples/onedim/diffusion_flame_extinction.py
@@ -43,15 +43,10 @@
 f.oxidizer_inlet.X = 'O2:1'
 f.oxidizer_inlet.T = 500  # K
 
-# Define relative and absolute error tolerances
-f.flame.set_steady_tolerances(default=[1.0e-5, 1.0e-12])
-f.flame.set_transient_tolerances(default=[5.0e-4, 1.0e-11])
-
 # Enable refinement
 refine = True
 # Set refinement parameters
 f.set_refine_criteria(ratio=3.0, slope=0.1, curve=0.2, prune=0.03)
-f.set_grid_min(1e-20)
 
 # Define a limit for the maximum temperature below which the flame is
 # considered as extinguished and the computation is aborted

diff --git a/interfaces/cython/cantera/examples/onedim/flame_fixed_T.py b/interfaces/cython/cantera/examples/onedim/flame_fixed_T.py
@@ -16,8 +16,6 @@
 # The solution domain is chosen to be 1 cm
 width = 0.01 # m
 
-tol_ss = [1.0e-5, 1.0e-9]  # [rtol atol] for steady-state problem
-tol_ts = [1.0e-5, 1.0e-4]  # [rtol atol] for time stepping
 loglevel = 1  # amount of diagnostic output (0 to 5)
 refine_grid = True  # 'True' to enable refinement
 
@@ -46,9 +44,6 @@
 # set the temperature profile to the values read in
 f.flame.set_fixed_temp_profile(zloc, tvalues)
 
-f.flame.set_steady_tolerances(default=tol_ss)
-f.flame.set_transient_tolerances(default=tol_ts)
-
 # show the initial estimate for the solution
 f.show_solution()
 

diff --git a/interfaces/cython/cantera/examples/onedim/premixed_counterflow_flame.py b/interfaces/cython/cantera/examples/onedim/premixed_counterflow_flame.py
@@ -18,8 +18,6 @@
 comp = 'H2:1.6, O2:1, AR:7'  # premixed gas composition
 
 width = 0.2 # m
-tol_ss = [1.0e-7, 1.0e-13]  # [rtol atol] for steady-state problem
-tol_ts = [1.0e-7, 1.0e-11]  # [rtol atol] for time stepping
 loglevel = 1  # amount of diagnostic output (0 to 5)
 
 # Grid refinement parameters
@@ -41,8 +39,6 @@
 sim.reactants.mdot = mdot_reactants
 sim.products.mdot = mdot_products
 
-sim.flame.set_steady_tolerances(default=tol_ss)
-sim.flame.set_transient_tolerances(default=tol_ts)
 sim.set_initial_guess()  # assume adiabatic equilibrium products
 sim.show_solution()
 

diff --git a/interfaces/cython/cantera/examples/onedim/stagnation_flame.py b/interfaces/cython/cantera/examples/onedim/stagnation_flame.py
@@ -34,8 +34,6 @@
 # The solution domain is chosen to be 20 cm
 width = 0.2 # m
 
-tol_ss = [1.0e-5, 1.0e-13]  # [rtol atol] for steady-state problem
-tol_ts = [1.0e-4, 1.0e-9]  # [rtol atol] for time stepping
 loglevel = 1  # amount of diagnostic output (0 to 5)
 refine_grid = True
 
@@ -62,8 +60,6 @@
 # set the surface state
 sim.surface.T = tsurf
 
-sim.flame.set_steady_tolerances(default=tol_ss)
-sim.flame.set_transient_tolerances(default=tol_ts)
 sim.set_grid_min(1e-4)
 sim.energy_enabled = False
 

diff --git a/interfaces/cython/cantera/examples/surface_chemistry/catalytic_combustion.py b/interfaces/cython/cantera/examples/surface_chemistry/catalytic_combustion.py
@@ -33,10 +33,6 @@
 # The inlet/surface separation is 10 cm.
 width = 0.1 # m
 
-# numerical parameters
-tol_ss = [1.0e-5, 1.0e-9]  # [rtol, atol] for steady-state problem
-tol_ts = [1.0e-4, 1.0e-9]  # [rtol, atol] for time stepping
-
 loglevel = 1  # amount of diagnostic output (0 to 5)
 refine_grid = True  # enable or disable refinement
 
@@ -74,10 +70,6 @@
 sim.inlet.X = comp1
 sim.surface.T = tsurf
 
-# Set error tolerances
-sim.flame.set_steady_tolerances(default=tol_ss)
-sim.flame.set_transient_tolerances(default=tol_ts)
-
 # Show the initial solution estimate
 sim.show_solution()
 

diff --git a/src/oneD/StFlow.cpp b/src/oneD/StFlow.cpp
@@ -74,10 +74,6 @@ StFlow::StFlow(IdealGasPhase* ph, size_t nsp, size_t points) :
         setBounds(4+k, -1.0e-7, 1.0e5);
     }
 
-    //-------------------- default error tolerances ----------------
-    setTransientTolerances(1.0e-8, 1.0e-15);
-    setSteadyTolerances(1.0e-8, 1.0e-15);
-
     //-------------------- grid refinement -------------------------
     m_refiner->setActive(0, false);
     m_refiner->setActive(1, false);

diff --git a/src/oneD/boundaries1D.cpp b/src/oneD/boundaries1D.cpp
@@ -112,10 +112,6 @@ void Inlet1D::init()
     setBounds(0, -1e5, 1e5); // mdot
     setBounds(1, 200.0, 1e5); // T
 
-    // set tolerances
-    setSteadyTolerances(1e-4, 1e-5);
-    setTransientTolerances(1e-4, 1e-5);
-
     // if a flow domain is present on the left, then this must be a right inlet.
     // Note that an inlet object can only be a terminal object - it cannot have
     // flows on both the left and right
@@ -265,10 +261,6 @@ string Empty1D::componentName(size_t n) const
 void Empty1D::init()
 {
     setBounds(0, -1.0, 1.0);
-
-    // set tolerances
-    setSteadyTolerances(1e-4, 1e-4);
-    setTransientTolerances(1e-4, 1e-4);
 }
 
 void Empty1D::eval(size_t jg, doublereal* xg, doublereal* rg,
@@ -317,10 +309,6 @@ void Symm1D::init()
 {
     _init(1);
     setBounds(0, -1.0, 1.0);
-
-    // set tolerances
-    setSteadyTolerances(1e-4, 1e-4);
-    setTransientTolerances(1e-4, 1e-4);
 }
 
 void Symm1D::eval(size_t jg, doublereal* xg, doublereal* rg, integer* diagg,
@@ -395,9 +383,6 @@ void Outlet1D::init()
     _init(1);
     setBounds(0, -1.0, 1.0);
 
-    // set tolerances
-    setSteadyTolerances(1e-4, 1e-4);
-    setTransientTolerances(1e-4, 1e-4);
     if (m_flow_right) {
         m_flow_right->setViscosityFlag(false);
     }
@@ -509,10 +494,6 @@ void OutletRes1D::init()
     // set bounds (dummy)
     setBounds(0, -1.0, 1.0);
 
-    // set tolerances
-    setSteadyTolerances(1e-4, 1e-4);
-    setTransientTolerances(1e-4, 1e-4);
-
     if (m_flow_left) {
         m_flow = m_flow_left;
     } else if (m_flow_right) {
@@ -639,10 +620,6 @@ void Surf1D::init()
     _init(1);
     // set bounds (T)
     setBounds(0, 200.0, 1e5);
-
-    // set tolerances
-    setSteadyTolerances(1e-4, 1e-4);
-    setTransientTolerances(1e-4, 1e-4);
 }
 
 void Surf1D::eval(size_t jg, doublereal* xg, doublereal* rg,
@@ -719,10 +696,6 @@ void ReactingSurf1D::init()
     for (size_t n = 0; n < m_nsp; n++) {
         setBounds(n+1, -1.0e-5, 2.0);
     }
-    setSteadyTolerances(1.0e-5, 1.0e-9);
-    setTransientTolerances(1.0e-5, 1.0e-9);
-    setSteadyTolerances(1.0e-5, 1.0e-4, 0);
-    setTransientTolerances(1.0e-5, 1.0e-4, 0);
 }
 
 void ReactingSurf1D::resetBadValues(double* xg) {