From fd20c2f66f07343ec9dde701fde902b6469180f2 Mon Sep 17 00:00:00 2001 From: Josh Allen Date: Thu, 29 Nov 2012 12:04:02 -0500 Subject: [PATCH] Use H298 and S298 directly from ThermoData when fitting Wilhoit in RMG jobs. This way we don't have to worry about bugs in the getEnthalpy() or getEntropy() methods, such as the one most recently fixed. --- rmgpy/rmg/model.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index 46ebb68e55..9883c04d32 100755 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -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)