make atol and rtol modifiable for users

connie · Feb 10, 2017 · ea13148 · ea13148
1 parent cea23a6
commit ea13148
Showing 1 changed file with 5 additions and 4 deletions.
diff --git a/pychemkin/chemkin.py b/pychemkin/chemkin.py
@@ -321,7 +321,8 @@ def writeInputHomogeneousBatch(self,problemType, reactants, temperature, pressur
     def writeInputPlugFlow(self,problemType, reactants, 
                            startingAxialPosition, endingAxialPosition, diameter, momentum=True, massflowrate = None, sccmflowrate = None, 
                            temperature  = None, pressure  = None,  
-                           temperatureProfile = None, pressureProfile = None, sensitivity=[], rop=[]):
+                           temperatureProfile = None, pressureProfile = None, sensitivity=[], rop=[],
+                           atol=1e-9, rtol=1e-6):
 
         """
         Write input file for typical plug flow
@@ -427,14 +428,14 @@ def writeInputPlugFlow(self,problemType, reactants,
 ACHG 0.0   ! Maximum Absolute Change in Site Fractions
 ADAP   ! Save Additional Adaptive Points
 ATLS 1.0E-6   ! Sensitivity Absolute Tolerance
-ATOL 1.0E-9   ! Absolute Tolerance
+ATOL {0}  ! Absolute Tolerance
 MAXIT 4   ! Maximum Number of Iterations
 NNEG   ! Force Non-negative Solution
 PSV 1.0E-8   ! Scaling Factor for Relaxing Surface Equations (cm/sec)
 RCHG 1.0E-6   ! Maximum Relative Change in Site Fractions
 RTLS 0.0001   ! Sensitivity Relative Tolerance
-RTOL 1.0E-6   ! Relative Tolerance
-TSTP 1.0   ! Initial Integration Step (cm""")          
+RTOL {1}   ! Relative Tolerance
+TSTP 1.0   ! Initial Integration Step (cm""".format(atol, rtol))          
 
         input_stream+=("""
 !