From ac89738c13d4de54a89999f352db3397ba45e363 Mon Sep 17 00:00:00 2001
From: "W. Trevor King" <wking@tremily.us>
Date: Wed, 14 May 2014 08:23:47 -0700
Subject: [PATCH] Remove external references to Conformer._E0

In rmgpy/statmech/conformer.pyx, _E0 is the private attribute backing
the public E0 property (to support an Energy cast on setting).
Respect that privacy and use the public interface.
---
 rmgpy/reaction.py | 4 ++--
 rmgpy/species.py  | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)
 mode change 100644 => 100755 rmgpy/reaction.py
 mode change 100644 => 100755 rmgpy/species.py

diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py
old mode 100644
new mode 100755
index 5edb29fb98..83f81fceb2
--- a/rmgpy/reaction.py
+++ b/rmgpy/reaction.py
@@ -765,10 +765,10 @@ def calculateTSTRateCoefficient(self, T):
         for spec in self.reactants:
             logging.debug('    Calculating Partition function for ' + spec.label)
             Qreac *= spec.getPartitionFunction(T) / (constants.R * T / 101325.)
-            E0 -= spec.conformer._E0.value_si
+            E0 -= spec.conformer.E0.value_si
         logging.debug('    Calculating Partition function for ' + self.transitionState.label)
         Qts = self.transitionState.getPartitionFunction(T) / (constants.R * T / 101325.)
-        E0 += self.transitionState.conformer._E0.value_si
+        E0 += self.transitionState.conformer.E0.value_si
         k = (constants.kB * T / constants.h * Qts / Qreac) * math.exp(-E0 / constants.R / T)
         
         # Apply tunneling correction
diff --git a/rmgpy/species.py b/rmgpy/species.py
old mode 100644
new mode 100755
index 2ec3caf696..4fdf54da93
--- a/rmgpy/species.py
+++ b/rmgpy/species.py
@@ -285,7 +285,7 @@ def getEnthalpy(self, T):
         if self.hasThermo():
             H = self.thermo.getEnthalpy(T)
         elif self.hasStatMech():
-            H = self.conformer.getEnthalpy(T) + self.conformer._E0.value_si
+            H = self.conformer.getEnthalpy(T) + self.conformer.E0.value_si
         else:
             raise Exception('Unable to calculate enthalpy for species {0!r}: no thermo or statmech data available.'.format(self.label))
         return H
@@ -315,7 +315,7 @@ def getFreeEnergy(self, T):
         if self.hasThermo():
             G = self.thermo.getFreeEnergy(T)
         elif self.hasStatMech():
-            G = self.conformer.getFreeEnergy(T) + self.conformer._E0.value_si
+            G = self.conformer.getFreeEnergy(T) + self.conformer.E0.value_si
         else:
             raise Exception('Unable to calculate free energy for species {0!r}: no thermo or statmech data available.'.format(self.label))
         return G