If submitting a bug report, please provide this information for diagnosis:
- Specific input (i.e. precursor concentrations, T, RH)
- Output generated from the code
- Computer platform and compiler options employed
- Line of the code where the error was generated (if applicable)
If necessary, please upload file (smaller than 2 MB) using the link in the navigation column and link to it below with your brief description.
Alternately, please submit the report to Athanasios Nenes.
Initialization of Sulfate Ion Concentrations
In the neutralized regime of the NH4-SO4-NO3 metastable system (Case D3) of v2.1, sulfate ion was initialized as zero at lines 2028 and 2084 by
MOLAL(5) = ZERO
The algorithm requires instead that the potential salts to be deliquesced would be the starting place for this calculation as in
MOLAL(5) = PSI2
This change has been made at both locations for v2.2.
--Shannon Capps 13:55, 25 April 2012 (EDT)
Activity Coefficient Calculations
ISORROPIA v2.1 seemed to indicate that four different subroutines were used to calculate activity coefficients; however, these subroutines were not called individually nor had they been would the answers have been consistent with v1.7. CALCACT and nested subroutines were corrected to allow all corrected routines to be accessed.
The result is a significant improvement in computational speed for systems that do not involve all species.