[ck2cti] Add support for MWON and MWOFF keywords

Cantera · Jul 28, 2016 · fd9d60f · fd9d60f
1 parent 1e5eb8c
commit fd9d60f
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Showing 3 changed files with 36 additions and 11 deletions.
diff --git a/interfaces/cython/cantera/ck2cti.py b/interfaces/cython/cantera/ck2cti.py
@@ -467,10 +467,15 @@ def __init__(self, *args, **kwargs):
         Arrhenius.__init__(self, *args, **kwargs)
         self.coverages = []
         self.is_sticking = False
+        self.motz_wise = None
 
     def rateStr(self):
         if self.is_sticking:
-            return ' stick({0})'.format(Arrhenius.rateStr(self)[1:-1])
+            if self.motz_wise is None:
+                return ' stick({0})'.format(Arrhenius.rateStr(self)[1:-1])
+            else:
+                return ' stick({0}, motz_wise={1})'.format(
+                    Arrhenius.rateStr(self)[1:-1], self.motz_wise)
         elif not self.coverages:
             return ' ' + Arrhenius.rateStr(self)
 
@@ -931,6 +936,7 @@ def __init__(self):
         self.output_energy_units = 'cal/mol' # for the output file
         self.quantity_units = 'mol' # for the current REACTIONS section
         self.output_quantity_units = 'mol' # for the output file
+        self.motz_wise = None
         self.warning_as_error = True
 
         self.elements = []
@@ -1314,6 +1320,12 @@ def parseExpression(expression, dest):
             if 'stick' in line.lower():
                 arrhenius.is_sticking = True
 
+            if 'mwon' in line.lower():
+                arrhenius.motz_wise = True
+
+            if 'mwoff' in line.lower():
+                arrhenius.motz_wise = False
+
             if 'dup' in line.lower():
                 # Duplicate reaction
                 reaction.duplicate = True
@@ -1759,17 +1771,21 @@ def readline():
                     # Reactions section
                     inHeader = False
                     for token in tokens[1:]:
-                        units = token.upper()
-                        if units in ENERGY_UNITS:
-                            self.energy_units =ENERGY_UNITS[units]
+                        token = token.upper()
+                        if token in ENERGY_UNITS:
+                            self.energy_units =ENERGY_UNITS[token]
                             if not self.processed_units:
-                                self.output_energy_units = ENERGY_UNITS[units]
-                        elif units in QUANTITY_UNITS:
-                            self.quantity_units = QUANTITY_UNITS[units]
+                                self.output_energy_units = ENERGY_UNITS[token]
+                        elif token in QUANTITY_UNITS:
+                            self.quantity_units = QUANTITY_UNITS[token]
                             if not self.processed_units:
-                                self.output_quantity_units = QUANTITY_UNITS[units]
+                                self.output_quantity_units = QUANTITY_UNITS[token]
+                        elif token == 'MWON':
+                            self.motz_wise = True
+                        elif token == 'MWOFF':
+                            self.motz_wise = False
                         else:
-                            raise InputParseError("Unrecognized energy or quantity unit, {0!r}".format(units))
+                            raise InputParseError("Unrecognized token on REACTIONS line, {0!r}".format(token))
 
                     self.processed_units = True
 
@@ -2060,6 +2076,11 @@ def writeCTI(self, header=None, name='gas', transportModel='Mix',
             lines.append('# Reaction data')
             lines.append(delimiterLine)
 
+            if self.motz_wise is True:
+                lines.append('enable_motz_wise()')
+            elif self.motz_wise is False:
+                lines.append('disable_motz_wise()')
+
             for i,r in enumerate(self.reactions):
                 lines.extend('# '+c for c in r.comment.split('\n') if c)
                 lines.append('\n# Reaction {0}'.format(i+1))

diff --git a/interfaces/cython/cantera/test/test_convert.py b/interfaces/cython/cantera/test/test_convert.py
@@ -387,8 +387,11 @@ def test_surface_mech(self):
         # Sticking coefficients
         self.assertFalse(surf.reaction(1).is_sticking_coefficient)
         self.assertTrue(surf.reaction(2).is_sticking_coefficient)
+        self.assertTrue(surf.reaction(2).use_motz_wise_correction)
         self.assertTrue(surf.reaction(4).is_sticking_coefficient)
+        self.assertFalse(surf.reaction(4).use_motz_wise_correction)
         self.assertTrue(surf.reaction(4).duplicate)
+        self.assertTrue(surf.reaction(6).use_motz_wise_correction)
 
         # Coverage dependencies
         covdeps = surf.reaction(1).coverage_deps

diff --git a/test/data/surface1.inp b/test/data/surface1.inp
@@ -25,7 +25,7 @@ _Pt_                    PT  1               S    300.0    3000.0  1000.0       1
  0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00                   4
 END
 
- REACTIONS      JOULES/MOLE
+ REACTIONS      JOULES/MOLE      MWON
  H2 + 2_Pt_  => 2H_Pt                        4.4579E+10  0.5   0.0
 					  FORD/_Pt_  1/
  2H_Pt        => H2 + 2_Pt_                  3.70E+21   0.00   67400.0
@@ -36,11 +36,12 @@ END
  O2 +  2_Pt_ => 2O_Pt                        1.80E+21   -0.5   0.0
     DUPLICATE
  O2 +  2_Pt_ => 2O_Pt                        0.023    0.00       0.00
-    DUPLICATE         STICK
+    DUPLICATE         STICK       MWOFF
  2O_Pt        => O2 + 2_Pt_                  3.70E+21   0.00   213200.0
 					COV/O_Pt 0.0    0.0   -60000.0/
  O + _Pt_    => O_Pt                           1.00    0.0    0.0
                                           STICK
+                                          MWON
  H2O  + _Pt_ => H2O_Pt                         0.75    0.0    0.0
                                           STICK
  H2O_Pt       => H2O  + _Pt_                   1.0E+13   0.00  40300.0