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Use H298 and S298 directly from ThermoData when fitting Wilhoit in RM…
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…G jobs.

This way we don't have to worry about bugs in the getEnthalpy() or
getEntropy() methods, such as the one most recently fixed.
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jwallen committed Nov 29, 2012
1 parent b027ab4 commit fd20c2f
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions rmgpy/rmg/model.py
Original file line number Diff line number Diff line change
Expand Up @@ -84,8 +84,8 @@ def generateThermoData(self, database, thermoClass=NASA):
elif isinstance(thermo0, ThermoData):
Tdata = thermo0._Tdata.value_si
Cpdata = thermo0._Cpdata.value_si
H298 = thermo0.getEnthalpy(298)
S298 = thermo0.getEntropy(298)
H298 = thermo0._H298.value_si
S298 = thermo0._S298.value_si
Cp0 = thermo0._Cp0.value_si
CpInf = thermo0._CpInf.value_si
wilhoit = Wilhoit().fitToDataForConstantB(Tdata, Cpdata, Cp0, CpInf, H298, S298, B=1000.0)
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